data_Q4I
# 
_chem_comp.id                                    Q4I 
_chem_comp.name                                  
;8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C68 H64 N12 O16 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-11 
_chem_comp.pdbx_modified_date                    2013-10-18 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1337.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q4I 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4LP6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
Q4I CCM CCM C 0 1 N N N 2.205   -7.224 71.102 5.482   11.244  -3.501 CCM Q4I 1   
Q4I CBW CBW C 0 1 N N N 1.975   -5.670 71.033 5.203   9.795   -3.192 CBW Q4I 2   
Q4I OCK OCK O 0 1 N N N 0.847   -5.402 71.864 4.119   9.706   -2.266 OCK Q4I 3   
Q4I CDH CDH C 0 1 Y N N 0.358   -4.138 72.056 3.804   8.471   -1.804 CDH Q4I 4   
Q4I CBL CBL C 0 1 Y N N 1.007   -2.951 71.755 4.431   7.344   -2.301 CBL Q4I 5   
Q4I CCY CCY C 0 1 Y N N 0.402   -1.714 72.032 4.083   6.082   -1.803 CCY Q4I 6   
Q4I CCN CCN C 0 1 N N N 1.145   -0.515 71.745 4.761   4.880   -2.341 CCN Q4I 7   
Q4I OAF OAF O 0 1 N N N 2.241   -0.652 71.234 5.647   4.999   -3.162 OAF Q4I 8   
Q4I OAO OAO O 0 1 N N N 0.919   0.687  72.066 4.394   3.655   -1.918 OAO Q4I 9   
Q4I NBY NBY N 0 1 Y N N -0.846  -1.741 72.551 3.165   5.939   -0.864 NBY Q4I 10  
Q4I CDO CDO C 0 1 Y N N -1.510  -2.859 72.836 2.527   6.987   -0.347 CDO Q4I 11  
Q4I CDL CDL C 0 1 Y N N -0.912  -4.110 72.595 2.828   8.298   -0.796 CDL Q4I 12  
Q4I CBH CBH C 0 1 Y N N -1.582  -5.301 72.913 2.155   9.396   -0.241 CBH Q4I 13  
Q4I CAU CAU C 0 1 Y N N -2.866  -5.238 73.424 1.219   9.200   0.730  CAU Q4I 14  
Q4I CBB CBB C 0 1 Y N N -3.467  -4.008 73.676 0.915   7.921   1.186  CBB Q4I 15  
Q4I CDE CDE C 0 1 Y N N -2.790  -2.799 73.418 1.545   6.816   0.658  CDE Q4I 16  
Q4I NCH NCH N 0 1 N N N -3.294  -1.562 73.464 1.232   5.539   1.123  NCH Q4I 17  
Q4I CCR CCR C 0 1 N N N -4.592  -1.240 73.703 0.054   5.317   1.739  CCR Q4I 18  
Q4I OAJ OAJ O 0 1 N N N -5.302  -1.908 74.457 -0.783  6.196   1.785  OAJ Q4I 19  
Q4I CDA CDA C 0 1 Y N N -4.937  0.120  73.373 -0.221  4.000   2.361  CDA Q4I 20  
Q4I CBM CBM C 0 1 Y N N -6.054  0.802  73.867 -1.446  3.789   3.004  CBM Q4I 21  
Q4I CDG CDG C 0 1 Y N N -6.293  2.154  73.461 -1.710  2.563   3.585  CDG Q4I 22  
Q4I OCJ OCJ O 0 1 N N N -7.348  2.903  73.911 -2.888  2.329   4.215  OCJ Q4I 23  
Q4I NCB NCB N 0 1 Y N N -4.201  0.807  72.493 0.695   3.050   2.290  NCB Q4I 24  
Q4I CDQ CDQ C 0 1 Y N N -4.378  2.096  72.089 0.498   1.849   2.831  CDQ Q4I 25  
Q4I CDK CDK C 0 1 Y N N -5.435  2.816  72.570 -0.716  1.562   3.504  CDK Q4I 26  
Q4I CBG CBG C 0 1 Y N N -5.599  4.148  72.161 -0.915  0.295   4.071  CBG Q4I 27  
Q4I CAT CAT C 0 1 Y N N -4.720  4.745  71.245 0.058   -0.654  3.974  CAT Q4I 28  
Q4I CBC CBC C 0 1 Y N N -3.653  4.014  70.737 1.256   -0.388  3.317  CBC Q4I 29  
Q4I CDF CDF C 0 1 Y N N -3.466  2.674  71.174 1.489   0.844   2.747  CDF Q4I 30  
Q4I NCF NCF N 0 1 N N N -2.528  1.798  70.776 2.694   1.097   2.090  NCF Q4I 31  
Q4I CCQ CCQ C 0 1 N N N -1.776  1.925  69.694 3.391   0.081   1.546  CCQ Q4I 32  
Q4I OAI OAI O 0 1 N N N -1.615  2.984  69.104 3.004   -1.063  1.680  OAI Q4I 33  
Q4I CCZ CCZ C 0 1 Y N N -1.045  0.794  69.285 4.631   0.359   0.783  CCZ Q4I 34  
Q4I CBK CBK C 0 1 Y N N 0.206   0.957  68.692 5.091   1.677   0.682  CBK Q4I 35  
Q4I CCV CCV C 0 1 Y N N 0.983   -0.118 68.269 6.249   1.944   -0.023 CCV Q4I 36  
Q4I OAP OAP O 0 1 N N N 2.309   0.128  67.797 6.721   3.210   -0.139 OAP Q4I 37  
Q4I NBZ NBZ N 0 1 Y N N -1.577  -0.415 69.344 5.278   -0.644  0.218  NBZ Q4I 38  
Q4I CDN CDN C 0 1 Y N N -0.909  -1.507 68.946 6.397   -0.449  -0.478 CDN Q4I 39  
Q4I CDJ CDJ C 0 1 Y N N 0.405   -1.394 68.386 6.928   0.858   -0.621 CDJ Q4I 40  
Q4I CBF CBF C 0 1 Y N N 1.039   -2.547 67.989 8.110   1.053   -1.350 CBF Q4I 41  
Q4I CAR CAR C 0 1 Y N N 0.388   -3.777 68.089 8.745   -0.012  -1.916 CAR Q4I 42  
Q4I CBA CBA C 0 1 Y N N -0.911  -3.906 68.616 8.239   -1.302  -1.781 CBA Q4I 43  
Q4I CDD CDD C 0 1 Y N N -1.552  -2.739 69.084 7.078   -1.535  -1.076 CDD Q4I 44  
Q4I NCG NCG N 0 1 N N N -2.816  -2.650 69.588 6.585   -2.833  -0.945 NCG Q4I 45  
Q4I CCS CCS C 0 1 N N N -3.600  -3.685 69.933 7.432   -3.881  -0.958 CCS Q4I 46  
Q4I OAK OAK O 0 1 N N N -3.270  -4.865 69.885 8.614   -3.704  -1.180 OAK Q4I 47  
Q4I CDB CDB C 0 1 Y N N -4.834  -3.349 70.527 6.923   -5.248  -0.703 CDB Q4I 48  
Q4I CBN CBN C 0 1 Y N N -5.510  -4.303 71.286 7.832   -6.310  -0.610 CBN Q4I 49  
Q4I CDI CDI C 0 1 Y N N -6.707  -3.947 71.896 7.366   -7.589  -0.371 CDI Q4I 50  
Q4I OCL OCL O 0 1 N N N -7.453  -4.767 72.740 8.221   -8.637  -0.276 OCL Q4I 51  
Q4I CBX CBX C 0 1 N N N -7.308  -6.206 72.876 9.618   -8.340  -0.313 CBX Q4I 52  
Q4I CDR CDR C 0 1 N N N -6.672  -6.641 74.198 10.418  -9.622  -0.073 CDR Q4I 53  
Q4I CAA CAA C 0 1 N N N -7.060  -8.111 74.479 10.203  -10.584 -1.243 CAA Q4I 54  
Q4I CAB CAB C 0 1 N N N -7.016  -5.785 75.442 11.906  -9.281  0.039  CAB Q4I 55  
Q4I NCA NCA N 0 1 Y N N -5.359  -2.117 70.385 5.624   -5.437  -0.562 NCA Q4I 56  
Q4I CDP CDP C 0 1 Y N N -6.553  -1.757 70.903 5.115   -6.646  -0.331 CDP Q4I 57  
Q4I CDM CDM C 0 1 Y N N -7.240  -2.653 71.686 5.971   -7.771  -0.229 CDM Q4I 58  
Q4I CBI CBI C 0 1 Y N N -8.455  -2.264 72.283 5.427   -9.040  0.014  CBI Q4I 59  
Q4I CAS CAS C 0 1 Y N N -8.956  -0.995 72.091 4.079   -9.188  0.151  CAS Q4I 60  
Q4I CAZ CAZ C 0 1 Y N N -8.264  -0.079 71.284 3.225   -8.093  0.054  CAZ Q4I 61  
Q4I CDC CDC C 0 1 Y N N -7.049  -0.450 70.723 3.721   -6.830  -0.183 CDC Q4I 62  
Q4I NCE NCE N 0 1 N N N -6.292  0.306  69.955 2.853   -5.740  -0.278 NCE Q4I 63  
Q4I CCO CCO C 0 1 N N N -6.574  1.537  69.490 1.608   -5.824  0.230  CCO Q4I 64  
Q4I OAG OAG O 0 1 N N N -7.577  2.175  69.812 1.235   -6.854  0.758  OAG Q4I 65  
Q4I NCC NCC N 0 1 N N N -5.682  2.044  68.615 0.777   -4.766  0.154  NCC Q4I 66  
Q4I CBS CBS C 0 1 N N N -5.857  3.358  68.021 -0.611  -4.891  0.608  CBS Q4I 67  
Q4I CBQ CBQ C 0 1 N N N -5.192  3.382  66.669 -1.366  -3.596  0.299  CBQ Q4I 68  
Q4I CBR CBR C 0 1 N N N -6.167  4.098  65.762 -2.843  -3.769  0.660  CBR Q4I 69  
Q4I CBU CBU C 0 1 N N N -5.540  4.346  64.397 -3.575  -2.440  0.467  CBU Q4I 70  
Q4I OCI OCI O 0 1 N N N -5.221  3.098  63.798 -4.926  -2.570  0.912  OCI Q4I 71  
Q4I CCU CCU C 0 1 Y N N -6.018  2.587  62.794 -5.719  -1.471  0.808  CCU Q4I 72  
Q4I CBJ CBJ C 0 1 Y N N -5.378  1.795  61.889 -7.042  -1.528  1.222  CBJ Q4I 73  
Q4I CAW CAW C 0 1 Y N N -7.386  2.751  62.695 -5.205  -0.289  0.295  CAW Q4I 74  
Q4I CAQ CAQ C 0 1 Y N N -8.057  2.094  61.643 -6.012  0.826   0.191  CAQ Q4I 75  
Q4I CAV CAV C 0 1 Y N N -7.364  1.295  60.727 -7.332  0.766   0.599  CAV Q4I 76  
Q4I CCT CCT C 0 1 Y N N -5.995  1.158  60.827 -7.845  -0.409  1.116  CCT Q4I 77  
Q4I CBV CBV C 0 1 N N N -5.147  0.397  59.945 -9.285  -0.471  1.559  CBV Q4I 78  
Q4I NCD NCD N 0 1 N N N -5.676  0.162  58.601 -10.125 -0.886  0.434  NCD Q4I 79  
Q4I CCP CCP C 0 1 N N N -5.646  1.124  57.661 -11.457 -1.011  0.597  CCP Q4I 80  
Q4I OAH OAH O 0 1 N N N -5.139  2.244  57.883 -11.961 -0.779  1.679  OAH Q4I 81  
Q4I CCW CCW C 0 1 Y N N -6.192  0.788  56.383 -12.305 -1.431  -0.539 CCW Q4I 82  
Q4I CAX CAX C 0 1 Y N N -6.696  -0.480 56.036 -13.685 -1.561  -0.373 CAX Q4I 83  
Q4I CBD CBD C 0 1 Y N N -7.213  -0.700 54.752 -14.471 -1.952  -1.437 CBD Q4I 84  
Q4I CCX CCX C 0 1 Y N N -7.226  0.282  53.780 -13.894 -2.216  -2.667 CCX Q4I 85  
Q4I SDS SDS S 0 1 N N N -7.898  0.003  52.176 -14.904 -2.721  -4.019 SDS Q4I 86  
Q4I OAL OAL O 0 1 N N N -9.396  0.133  52.272 -16.213 -2.243  -3.743 OAL Q4I 87  
Q4I OAM OAM O 0 1 N N N -7.235  0.976  51.228 -14.188 -2.389  -5.201 OAM Q4I 88  
Q4I NAD NAD N 0 1 N N N -7.702  -1.492 51.686 -14.991 -4.374  -3.974 NAD Q4I 89  
Q4I CBE CBE C 0 1 Y N N -6.740  1.522  54.123 -12.527 -2.088  -2.838 CBE Q4I 90  
Q4I CAY CAY C 0 1 Y N N -6.212  1.766  55.391 -11.730 -1.692  -1.784 CAY Q4I 91  
Q4I OAE OAE O 0 1 N N N 3.374   -7.648 71.207 6.391   11.568  -4.434 OAE Q4I 92  
Q4I OAN OAN O 0 1 N N N 1.193   -7.970 71.170 4.883   12.113  -2.913 OAN Q4I 93  
Q4I CBT CBT C 0 1 N N N -8.247  2.292  74.889 -3.877  3.358   4.146  CBT Q4I 94  
Q4I CBP CBP C 0 1 N N N -9.548  3.101  75.056 -5.128  2.915   4.909  CBP Q4I 95  
Q4I CBO CBO C 0 1 N N N -10.170 3.204  73.627 -6.187  4.017   4.835  CBO Q4I 96  
Q4I NAC NAC N 0 1 N N N -11.407 4.009  73.606 -7.387  3.592   5.567  NAC Q4I 97  
Q4I H1  H1  H 0 1 N N N 2.861   -5.136 71.407 4.940   9.272   -4.111 H1  Q4I 98  
Q4I H2  H2  H 0 1 N N N 1.769   -5.360 69.998 6.092   9.340   -2.756 H2  Q4I 99  
Q4I H3  H3  H 0 1 N N N 1.988   -2.977 71.303 5.185   7.436   -3.069 H3  Q4I 100 
Q4I H4  H4  H 0 1 N N N 1.667   1.224  71.833 4.923   2.907   -2.230 H4  Q4I 101 
Q4I H5  H5  H 0 1 N N N -1.101  -6.256 72.761 2.379   10.395  -0.582 H5  Q4I 102 
Q4I H6  H6  H 0 1 N N N -3.406  -6.150 73.629 0.706   10.052  1.153  H6  Q4I 103 
Q4I H7  H7  H 0 1 N N N -4.470  -3.980 74.076 0.169   7.792   1.956  H7  Q4I 104 
Q4I H8  H8  H 0 1 N N N -2.659  -0.806 73.309 1.861   4.811   1.004  H8  Q4I 105 
Q4I H9  H9  H 0 1 N N N -6.732  0.312  74.550 -2.181  4.580   3.045  H9  Q4I 106 
Q4I H10 H10 H 0 1 N N N -6.419  4.726  72.560 -1.838  0.072   4.585  H10 Q4I 107 
Q4I H11 H11 H 0 1 N N N -4.872  5.769  70.936 -0.102  -1.628  4.414  H11 Q4I 108 
Q4I H12 H12 H 0 1 N N N -2.976  4.457  70.021 2.012   -1.157  3.254  H12 Q4I 109 
Q4I H13 H13 H 0 1 N N N -2.387  0.986  71.342 3.029   2.005   2.026  H13 Q4I 110 
Q4I H14 H14 H 0 1 N N N 0.588   1.958  68.555 4.544   2.481   1.152  H14 Q4I 111 
Q4I H15 H15 H 0 1 N N N 2.480   1.062  67.805 6.415   3.673   -0.930 H15 Q4I 112 
Q4I H16 H16 H 0 1 N N N 2.045   -2.501 67.598 8.516   2.047   -1.465 H16 Q4I 113 
Q4I H17 H17 H 0 1 N N N 0.901   -4.665 67.749 9.654   0.147   -2.476 H17 Q4I 114 
Q4I H18 H18 H 0 1 N N N -1.401  -4.867 68.661 8.760   -2.129  -2.239 H18 Q4I 115 
Q4I H19 H19 H 0 1 N N N -3.193  -1.732 69.712 5.632   -2.981  -0.844 H19 Q4I 116 
Q4I H20 H20 H 0 1 N N N -5.111  -5.300 71.398 8.891   -6.130  -0.725 H20 Q4I 117 
Q4I H21 H21 H 0 1 N N N -8.306  -6.663 72.804 9.876   -7.928  -1.289 H21 Q4I 118 
Q4I H22 H22 H 0 1 N N N -6.678  -6.570 72.052 9.856   -7.613  0.463  H22 Q4I 119 
Q4I H23 H23 H 0 1 N N N -5.580  -6.608 74.068 10.082  -10.093 0.850  H23 Q4I 120 
Q4I H24 H24 H 0 1 N N N -6.608  -8.435 75.428 10.455  -10.082 -2.178 H24 Q4I 121 
Q4I H25 H25 H 0 1 N N N -8.155  -8.195 74.547 10.841  -11.459 -1.117 H25 Q4I 122 
Q4I H26 H26 H 0 1 N N N -6.694  -8.749 73.662 9.159   -10.897 -1.269 H26 Q4I 123 
Q4I H27 H27 H 0 1 N N N -6.502  -6.196 76.324 12.048  -8.530  0.816  H27 Q4I 124 
Q4I H28 H28 H 0 1 N N N -6.687  -4.748 75.276 12.466  -10.180 0.296  H28 Q4I 125 
Q4I H29 H29 H 0 1 N N N -8.103  -5.803 75.610 12.262  -8.891  -0.914 H29 Q4I 126 
Q4I H30 H30 H 0 1 N N N -8.999  -2.967 72.897 6.075   -9.900  0.092  H30 Q4I 127 
Q4I H31 H31 H 0 1 N N N -9.883  -0.705 72.563 3.667   -10.169 0.338  H31 Q4I 128 
Q4I H32 H32 H 0 1 N N N -8.672  0.904  71.101 2.161   -8.236  0.166  H32 Q4I 129 
Q4I H33 H33 H 0 1 N N N -5.408  -0.078 69.687 3.147   -4.923  -0.710 H33 Q4I 130 
Q4I H34 H34 H 0 1 N N N -4.879  1.501  68.369 1.097   -3.922  -0.201 H34 Q4I 131 
Q4I H35 H35 H 0 1 N N N -5.399  4.119  68.670 -1.089  -5.722  0.090  H35 Q4I 132 
Q4I H36 H36 H 0 1 N N N -6.930  3.571  67.907 -0.627  -5.073  1.682  H36 Q4I 133 
Q4I H37 H37 H 0 1 N N N -5.011  2.358  66.310 -0.942  -2.780  0.884  H37 Q4I 134 
Q4I H38 H38 H 0 1 N N N -4.238  3.928  66.718 -1.276  -3.367  -0.763 H38 Q4I 135 
Q4I H39 H39 H 0 1 N N N -6.442  5.062  66.215 -3.289  -4.526  0.015  H39 Q4I 136 
Q4I H40 H40 H 0 1 N N N -7.069  3.480  65.640 -2.928  -4.083  1.701  H40 Q4I 137 
Q4I H41 H41 H 0 1 N N N -4.623  4.943  64.516 -3.075  -1.663  1.046  H41 Q4I 138 
Q4I H42 H42 H 0 1 N N N -6.251  4.890  63.758 -3.564  -2.169  -0.589 H42 Q4I 139 
Q4I H43 H43 H 0 1 N N N -4.314  1.654  62.009 -7.443  -2.445  1.625  H43 Q4I 140 
Q4I H44 H44 H 0 1 N N N -7.925  3.364  63.402 -4.174  -0.242  -0.024 H44 Q4I 141 
Q4I H45 H45 H 0 1 N N N -9.126  2.210  61.542 -5.612  1.747   -0.209 H45 Q4I 142 
Q4I H46 H46 H 0 1 N N N -7.901  0.785  59.941 -7.962  1.640   0.517  H46 Q4I 143 
Q4I H47 H47 H 0 1 N N N -4.965  -0.582 60.412 -9.384  -1.191  2.372  H47 Q4I 144 
Q4I H48 H48 H 0 1 N N N -4.194  0.937  59.843 -9.601  0.513   1.905  H48 Q4I 145 
Q4I H49 H49 H 0 1 N N N -6.067  -0.731 58.377 -9.723  -1.071  -0.430 H49 Q4I 146 
Q4I H50 H50 H 0 1 N N N -6.684  -1.283 56.759 -14.136 -1.357  0.587  H50 Q4I 147 
Q4I H51 H51 H 0 1 N N N -7.616  -1.673 54.513 -15.538 -2.053  -1.310 H51 Q4I 148 
Q4I H52 H52 H 0 1 N N N -8.149  -2.115 52.328 -15.507 -4.851  -4.643 H52 Q4I 149 
Q4I H53 H53 H 0 1 N N N -8.108  -1.601 50.779 -14.526 -4.866  -3.279 H53 Q4I 150 
Q4I H54 H54 H 0 1 N N N -6.768  2.321  53.397 -12.083 -2.295  -3.801 H54 Q4I 151 
Q4I H55 H55 H 0 1 N N N -5.806  2.743  55.610 -10.663 -1.593  -1.919 H55 Q4I 152 
Q4I H56 H56 H 0 1 N N N 3.359   -8.588 71.341 6.479   12.506  -4.653 H56 Q4I 153 
Q4I H57 H57 H 0 1 N N N -8.501  1.276  74.553 -3.483  4.271   4.593  H57 Q4I 154 
Q4I H58 H58 H 0 1 N N N -7.733  2.240  75.860 -4.135  3.545   3.103  H58 Q4I 155 
Q4I H59 H59 H 0 1 N N N -9.328  4.104  75.451 -5.521  2.002   4.462  H59 Q4I 156 
Q4I H60 H60 H 0 1 N N N -10.238 2.581  75.738 -4.870  2.728   5.951  H60 Q4I 157 
Q4I H61 H61 H 0 1 N N N -10.403 2.190  73.270 -5.793  4.930   5.281  H61 Q4I 158 
Q4I H62 H62 H 0 1 N N N -9.434  3.670  72.955 -6.444  4.204   3.792  H62 Q4I 159 
Q4I H63 H63 H 0 1 N N N -11.766 4.045  72.673 -7.162  3.351   6.520  H63 Q4I 160 
Q4I H64 H64 H 0 1 N N N -12.087 3.591  74.209 -8.102  4.304   5.533  H64 Q4I 161 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
Q4I OAM SDS DOUB N N 1   
Q4I NAD SDS SING N N 2   
Q4I SDS OAL DOUB N N 3   
Q4I SDS CCX SING N N 4   
Q4I CCX CBE DOUB Y N 5   
Q4I CCX CBD SING Y N 6   
Q4I CBE CAY SING Y N 7   
Q4I CBD CAX DOUB Y N 8   
Q4I CAY CCW DOUB Y N 9   
Q4I CAX CCW SING Y N 10  
Q4I CCW CCP SING N N 11  
Q4I CCP OAH DOUB N N 12  
Q4I CCP NCD SING N N 13  
Q4I NCD CBV SING N N 14  
Q4I CBV CCT SING N N 15  
Q4I CAV CCT DOUB Y N 16  
Q4I CAV CAQ SING Y N 17  
Q4I CCT CBJ SING Y N 18  
Q4I CAQ CAW DOUB Y N 19  
Q4I CBJ CCU DOUB Y N 20  
Q4I CAW CCU SING Y N 21  
Q4I CCU OCI SING N N 22  
Q4I OCI CBU SING N N 23  
Q4I CBU CBR SING N N 24  
Q4I CBR CBQ SING N N 25  
Q4I CBQ CBS SING N N 26  
Q4I OAP CCV SING N N 27  
Q4I CBF CAR DOUB Y N 28  
Q4I CBF CDJ SING Y N 29  
Q4I CBS NCC SING N N 30  
Q4I CAR CBA SING Y N 31  
Q4I CCV CDJ DOUB Y N 32  
Q4I CCV CBK SING Y N 33  
Q4I CDJ CDN SING Y N 34  
Q4I NCC CCO SING N N 35  
Q4I CBA CDD DOUB Y N 36  
Q4I CBK CCZ DOUB Y N 37  
Q4I CDN CDD SING Y N 38  
Q4I CDN NBZ DOUB Y N 39  
Q4I CDD NCG SING N N 40  
Q4I OAI CCQ DOUB N N 41  
Q4I CCZ NBZ SING Y N 42  
Q4I CCZ CCQ SING N N 43  
Q4I CCO OAG DOUB N N 44  
Q4I CCO NCE SING N N 45  
Q4I NCG CCS SING N N 46  
Q4I CCQ NCF SING N N 47  
Q4I OAK CCS DOUB N N 48  
Q4I CCS CDB SING N N 49  
Q4I NCE CDC SING N N 50  
Q4I NCA CDB DOUB Y N 51  
Q4I NCA CDP SING Y N 52  
Q4I CDB CBN SING Y N 53  
Q4I CDC CDP DOUB Y N 54  
Q4I CDC CAZ SING Y N 55  
Q4I CBC CDF DOUB Y N 56  
Q4I CBC CAT SING Y N 57  
Q4I NCF CDF SING N N 58  
Q4I CDP CDM SING Y N 59  
Q4I CBW CCM SING N N 60  
Q4I CBW OCK SING N N 61  
Q4I CCM OAN DOUB N N 62  
Q4I CCM OAE SING N N 63  
Q4I CDF CDQ SING Y N 64  
Q4I OAF CCN DOUB N N 65  
Q4I CAT CBG DOUB Y N 66  
Q4I CAZ CAS DOUB Y N 67  
Q4I CBN CDI DOUB Y N 68  
Q4I CDM CDI SING Y N 69  
Q4I CDM CBI DOUB Y N 70  
Q4I CCN CCY SING N N 71  
Q4I CCN OAO SING N N 72  
Q4I CBL CCY DOUB Y N 73  
Q4I CBL CDH SING Y N 74  
Q4I OCK CDH SING N N 75  
Q4I CDI OCL SING N N 76  
Q4I CCY NBY SING Y N 77  
Q4I CDH CDL DOUB Y N 78  
Q4I CDQ NCB DOUB Y N 79  
Q4I CDQ CDK SING Y N 80  
Q4I CAS CBI SING Y N 81  
Q4I CBG CDK SING Y N 82  
Q4I NCB CDA SING Y N 83  
Q4I NBY CDO DOUB Y N 84  
Q4I CDK CDG DOUB Y N 85  
Q4I CDL CDO SING Y N 86  
Q4I CDL CBH SING Y N 87  
Q4I OCL CBX SING N N 88  
Q4I CDO CDE SING Y N 89  
Q4I CBX CDR SING N N 90  
Q4I CBH CAU DOUB Y N 91  
Q4I CDA CCR SING N N 92  
Q4I CDA CBM DOUB Y N 93  
Q4I CDE NCH SING N N 94  
Q4I CDE CBB DOUB Y N 95  
Q4I CAU CBB SING Y N 96  
Q4I CDG CBM SING Y N 97  
Q4I CDG OCJ SING N N 98  
Q4I NCH CCR SING N N 99  
Q4I NAC CBO SING N N 100 
Q4I CBO CBP SING N N 101 
Q4I CCR OAJ DOUB N N 102 
Q4I OCJ CBT SING N N 103 
Q4I CDR CAA SING N N 104 
Q4I CDR CAB SING N N 105 
Q4I CBT CBP SING N N 106 
Q4I CBW H1  SING N N 107 
Q4I CBW H2  SING N N 108 
Q4I CBL H3  SING N N 109 
Q4I OAO H4  SING N N 110 
Q4I CBH H5  SING N N 111 
Q4I CAU H6  SING N N 112 
Q4I CBB H7  SING N N 113 
Q4I NCH H8  SING N N 114 
Q4I CBM H9  SING N N 115 
Q4I CBG H10 SING N N 116 
Q4I CAT H11 SING N N 117 
Q4I CBC H12 SING N N 118 
Q4I NCF H13 SING N N 119 
Q4I CBK H14 SING N N 120 
Q4I OAP H15 SING N N 121 
Q4I CBF H16 SING N N 122 
Q4I CAR H17 SING N N 123 
Q4I CBA H18 SING N N 124 
Q4I NCG H19 SING N N 125 
Q4I CBN H20 SING N N 126 
Q4I CBX H21 SING N N 127 
Q4I CBX H22 SING N N 128 
Q4I CDR H23 SING N N 129 
Q4I CAA H24 SING N N 130 
Q4I CAA H25 SING N N 131 
Q4I CAA H26 SING N N 132 
Q4I CAB H27 SING N N 133 
Q4I CAB H28 SING N N 134 
Q4I CAB H29 SING N N 135 
Q4I CBI H30 SING N N 136 
Q4I CAS H31 SING N N 137 
Q4I CAZ H32 SING N N 138 
Q4I NCE H33 SING N N 139 
Q4I NCC H34 SING N N 140 
Q4I CBS H35 SING N N 141 
Q4I CBS H36 SING N N 142 
Q4I CBQ H37 SING N N 143 
Q4I CBQ H38 SING N N 144 
Q4I CBR H39 SING N N 145 
Q4I CBR H40 SING N N 146 
Q4I CBU H41 SING N N 147 
Q4I CBU H42 SING N N 148 
Q4I CBJ H43 SING N N 149 
Q4I CAW H44 SING N N 150 
Q4I CAQ H45 SING N N 151 
Q4I CAV H46 SING N N 152 
Q4I CBV H47 SING N N 153 
Q4I CBV H48 SING N N 154 
Q4I NCD H49 SING N N 155 
Q4I CAX H50 SING N N 156 
Q4I CBD H51 SING N N 157 
Q4I NAD H52 SING N N 158 
Q4I NAD H53 SING N N 159 
Q4I CBE H54 SING N N 160 
Q4I CAY H55 SING N N 161 
Q4I OAE H56 SING N N 162 
Q4I CBT H57 SING N N 163 
Q4I CBT H58 SING N N 164 
Q4I CBP H59 SING N N 165 
Q4I CBP H60 SING N N 166 
Q4I CBO H61 SING N N 167 
Q4I CBO H62 SING N N 168 
Q4I NAC H63 SING N N 169 
Q4I NAC H64 SING N N 170 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
Q4I SMILES           ACDLabs              12.01 "O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10" 
Q4I InChI            InChI                1.03  
;InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90)
;
Q4I InChIKey         InChI                1.03  QYOLDZJQZAEMKE-UHFFFAOYSA-N 
Q4I SMILES_CANONICAL CACTVS               3.385 "CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O)Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCCN)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(nc9%10)C(O)=O" 
Q4I SMILES           CACTVS               3.385 "CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(=O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O)Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCCN)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(nc9%10)C(O)=O" 
Q4I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)COc1cc(nc2c1cccc2NC(=O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O)(=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC(=O)O)C(=O)O" 
Q4I SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)COc1cc(nc2c1cccc2NC(=O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O)(=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7cccc8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC(=O)O)C(=O)O" 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
Q4I "SYSTEMATIC NAME" ACDLabs              12.01 
;8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
;
Q4I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;8-[[4-(3-azanylpropoxy)-8-[[8-[[4-(2-methylpropoxy)-8-[4-[3-[[(4-sulfamoylphenyl)carbonylamino]methyl]phenoxy]butylcarbamoylamino]quinolin-2-yl]carbonylamino]-4-oxidanyl-quinolin-2-yl]carbonylamino]quinolin-2-yl]carbonylamino]-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q4I "Create component" 2013-10-11 RCSB 
Q4I "Initial release"  2013-10-23 RCSB 
# 
