data_4Q5
# 
_chem_comp.id                                    4Q5 
_chem_comp.name                                  
"N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H67 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-05-08 
_chem_comp.pdbx_modified_date                    2016-07-22 
_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                        717.979 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4Q5 
_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        4ZHQ 
_chem_comp.pdbx_subcomponent_list                "MVA VAL 3WT 3WU NPU" 
_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 
4Q5 N   N1  N 0 1 N N N -3.078 38.440 17.201 9.794  -2.778 -0.053 N    MVA 1   
4Q5 CAH C5  C 0 1 N N N -2.790 39.142 15.916 10.380 -3.871 0.734  CN   MVA 2   
4Q5 CA  C4  C 0 1 N N S -2.275 37.224 17.336 8.773  -2.059 0.721  CA   MVA 3   
4Q5 CB  C2  C 0 1 N N N -2.664 36.321 18.536 9.315  -0.689 1.132  CB   MVA 4   
4Q5 CG1 C3  C 0 1 N N N -1.502 35.908 19.417 10.553 -0.874 2.013  CG1  MVA 5   
4Q5 CG2 C1  C 0 1 N N N -3.830 36.864 19.394 9.693  0.106  -0.119 CG2  MVA 6   
4Q5 C   C6  C 0 1 N N N -2.692 36.300 16.250 7.537  -1.878 -0.123 C    MVA 7   
4Q5 O   O1  O 0 1 N N N -3.909 36.165 16.082 7.566  -2.146 -1.305 O    MVA 8   
4Q5 NAD N2  N 0 1 N N N -1.726 35.534 15.708 6.401  -1.418 0.437  N    VAL 9   
4Q5 CAE C7  C 0 1 N N S -2.117 34.438 14.823 5.174  -1.337 -0.359 CA   VAL 10  
4Q5 CAF C11 C 0 1 N N N -1.906 33.061 15.573 4.266  -0.284 0.224  C    VAL 11  
4Q5 OAP O2  O 0 1 N N N -0.928 32.750 16.235 4.136  -0.194 1.426  O    VAL 12  
4Q5 CAM C8  C 0 1 N N N -1.668 34.495 13.389 4.462  -2.691 -0.339 CB   VAL 13  
4Q5 CAO C9  C 0 1 N N N -0.731 35.630 13.129 3.223  -2.629 -1.235 CG1  VAL 14  
4Q5 CAN C10 C 0 1 N N N -1.077 33.208 12.935 5.412  -3.774 -0.856 CG2  VAL 15  
4Q5 NAG N3  N 0 1 N N N -2.961 32.252 15.593 3.599  0.557  -0.591 N3   3WT 16  
4Q5 CAW C18 C 0 1 N N R -2.706 29.770 15.543 1.319  1.401  -0.323 C20  3WT 17  
4Q5 CAS C14 C 0 1 N N S -4.094 31.075 17.369 3.233  2.974  -0.649 C21  3WT 18  
4Q5 CAR C13 C 0 1 N N S -2.867 31.055 16.412 2.800  1.646  -0.025 C19  3WT 19  
4Q5 CAX C20 C 0 1 N N N -3.979 29.355 14.819 0.468  1.989  0.804  C26  3WT 20  
4Q5 CAY C21 C 0 1 N N N -3.849 27.864 14.554 -0.986 1.696  0.540  C27  3WT 21  
4Q5 OBA O3  O 0 1 N N N -1.691 29.941 14.540 0.972  2.028  -1.559 O5   3WT 22  
4Q5 OBC O4  O 0 1 N N N -3.304 27.144 15.353 -1.305 1.012  -0.409 O6   3WT 23  
4Q5 CAT C16 C 0 1 N N N -4.058 32.251 18.303 4.647  3.322  -0.180 C23  3WT 24  
4Q5 CAU C17 C 0 1 N N N -3.211 31.908 19.544 5.642  2.326  -0.778 C24  3WT 25  
4Q5 CAV C15 C 0 1 N N N -4.163 29.800 18.207 2.266  4.079  -0.219 C22  3WT 26  
4Q5 CAQ C12 C 0 1 N N N -4.206 32.670 14.871 3.673  0.382  -2.044 C25  3WT 27  
4Q5 CBB C19 C 0 1 N N N -0.357 29.963 15.045 0.466  1.127  -2.546 C28  3WT 28  
4Q5 CBF C23 C 0 1 N N N -5.988 27.075 11.889 -2.930 2.824  3.446  C4   3WU 29  
4Q5 CBQ C29 C 0 1 N N N -1.188 23.504 12.539 -5.862 2.960  -1.561 C7   3WU 30  
4Q5 CBI C28 C 0 1 N N R -2.667 23.978 12.747 -5.365 2.313  -0.266 C6   3WU 31  
4Q5 CBP C27 C 0 1 N N N -1.173 27.197 12.491 -3.102 4.457  -1.377 C9   3WU 32  
4Q5 CBJ C30 C 0 1 N N N -3.230 23.263 13.987 -5.618 0.829  -0.317 C8   3WU 33  
4Q5 NAZ N4  N 0 1 N N N -4.310 27.409 13.410 -1.934 2.195  1.359  N1   3WU 34  
4Q5 CBD C25 C 0 1 N N S -4.235 25.992 13.072 -3.382 1.989  1.219  C2   3WU 35  
4Q5 CBE C24 C 0 1 N N N -4.976 25.945 11.709 -4.065 2.720  2.394  C3   3WU 36  
4Q5 CBG C22 C 0 1 N N N -5.082 28.166 12.447 -1.688 3.037  2.544  C1   3WU 37  
4Q5 CBH C26 C 0 1 N N R -2.781 25.513 12.964 -3.865 2.570  -0.111 C5   3WU 38  
4Q5 OBO O5  O 0 1 N N N -2.054 26.206 11.882 -3.617 3.977  -0.134 O1   3WU 39  
4Q5 OBR O6  O 0 1 N N N -2.887 23.578 15.149 -4.686 0.057  -0.399 O2   3WU 40  
4Q5 OBT O7  O 0 1 N N N -6.927 20.369 14.780 -9.525 -0.807 -0.412 O1   NPU 41  
4Q5 CBS C32 C 0 1 N N N -4.200 20.279 14.875 -7.162 -1.546 -1.780 C2   NPU 42  
4Q5 NBK N5  N 0 1 N N N -4.149 22.388 13.640 -6.880 0.358  -0.272 N2   NPU 43  
4Q5 CBL C31 C 0 1 N N R -4.919 21.626 14.608 -7.126 -1.085 -0.321 CA2  NPU 44  
4Q5 CBM C33 C 0 1 N N S -6.322 21.355 13.999 -8.467 -1.397 0.346  CB2  NPU 45  
4Q5 CBU C35 C 0 1 Y N N -7.634 23.115 15.146 -9.100 -3.575 -0.714 CD3  NPU 46  
4Q5 CBY C39 C 0 1 Y N N -7.569 23.107 12.715 -8.407 -3.575 1.578  CD4  NPU 47  
4Q5 CBV C36 C 0 1 Y N N -8.448 24.275 15.043 -9.274 -4.945 -0.662 CE3  NPU 48  
4Q5 CBX C38 C 0 1 Y N N -8.409 24.244 12.655 -8.587 -4.945 1.632  CE4  NPU 49  
4Q5 CBN C34 C 0 1 Y N N -7.161 22.522 13.962 -8.664 -2.890 0.405  CG2  NPU 50  
4Q5 CBW C37 C 0 1 Y N N -8.850 24.850 13.831 -9.018 -5.630 0.511  CZ2  NPU 51  
4Q5 H11 H11 H 0 1 N N N -3.408 40.049 15.846 11.204 -4.318 0.178  HN1  MVA 52  
4Q5 H12 H12 H 0 1 N N N -1.726 39.420 15.881 10.751 -3.477 1.681  HN2  MVA 53  
4Q5 H13 H13 H 0 1 N N N -3.023 38.474 15.073 9.619  -4.627 0.928  HN3  MVA 54  
4Q5 H8  H8  H 0 1 N N N -1.194 37.426 17.321 8.523  -2.634 1.613  HA   MVA 55  
4Q5 H4  H4  H 0 1 N N N -3.042 35.390 18.088 8.551  -0.148 1.690  HB   MVA 56  
4Q5 H5  H5  H 0 1 N N N -1.870 35.273 20.237 11.362 -1.298 1.418  HG11 MVA 57  
4Q5 H6  H6  H 0 1 N N N -0.770 35.346 18.819 10.863 0.092  2.411  HG12 MVA 58  
4Q5 H7  H7  H 0 1 N N N -1.022 36.805 19.835 10.316 -1.547 2.836  HG13 MVA 59  
4Q5 H1  H1  H 0 1 N N N -4.037 36.164 20.217 8.797  0.310  -0.704 HG21 MVA 60  
4Q5 H2  H2  H 0 1 N N N -3.555 37.845 19.808 10.157 1.048  0.175  HG22 MVA 61  
4Q5 H3  H3  H 0 1 N N N -4.728 36.969 18.768 10.395 -0.473 -0.719 HG23 MVA 62  
4Q5 H9  H9  H 0 1 N N N -2.869 39.054 17.962 10.508 -2.146 -0.383 H9   MVA 63  
4Q5 H14 H14 H 0 1 N N N -0.762 35.711 15.907 6.395  -1.141 1.367  H2   VAL 64  
4Q5 H15 H15 H 0 1 N N N -3.212 34.521 14.758 5.424  -1.073 -1.386 HA   VAL 65  
4Q5 H16 H16 H 0 1 N N N -2.566 34.672 12.779 4.161  -2.929 0.681  HB   VAL 66  
4Q5 H17 H17 H 0 1 N N N -1.188 36.570 13.472 3.530  -2.473 -2.269 HG11 VAL 67  
4Q5 H18 H18 H 0 1 N N N 0.210  35.460 13.673 2.671  -3.566 -1.157 HG12 VAL 68  
4Q5 H19 H19 H 0 1 N N N -0.525 35.695 12.050 2.585  -1.805 -0.916 HG13 VAL 69  
4Q5 H20 H20 H 0 1 N N N -1.783 32.389 13.136 6.294  -3.818 -0.218 HG21 VAL 70  
4Q5 H21 H21 H 0 1 N N N -0.873 33.259 11.855 4.905  -4.739 -0.842 HG22 VAL 71  
4Q5 H22 H22 H 0 1 N N N -0.138 33.024 13.478 5.712  -3.536 -1.877 HG23 VAL 72  
4Q5 H36 H36 H 0 1 N N N -2.414 28.949 16.215 1.136  0.329  -0.395 H23  3WT 73  
4Q5 H27 H27 H 0 1 N N N -5.005 31.138 16.755 3.222  2.885  -1.736 H24  3WT 74  
4Q5 H26 H26 H 0 1 N N N -1.967 31.135 17.039 2.952  1.685  1.054  H29  3WT 75  
4Q5 H40 H40 H 0 1 N N N -4.075 29.904 13.871 0.763  1.541  1.753  H30  3WT 76  
4Q5 H41 H41 H 0 1 N N N -4.858 29.555 15.449 0.619  3.068  0.849  H31  3WT 77  
4Q5 H31 H31 H 0 1 N N N -3.614 33.114 17.786 4.901  4.330  -0.506 H40  3WT 78  
4Q5 H32 H32 H 0 1 N N N -5.083 32.499 18.618 4.691  3.270  0.908  H41  3WT 79  
4Q5 H33 H33 H 0 1 N N N -3.189 32.773 20.224 5.512  1.353  -0.305 H42  3WT 80  
4Q5 H34 H34 H 0 1 N N N -3.654 31.045 20.063 5.465  2.235  -1.850 H43  3WT 81  
4Q5 H35 H35 H 0 1 N N N -2.186 31.661 19.231 6.659  2.681  -0.607 H44  3WT 82  
4Q5 H28 H28 H 0 1 N N N -5.039 29.844 18.871 2.749  5.050  -0.336 H45  3WT 83  
4Q5 H29 H29 H 0 1 N N N -4.251 28.928 17.542 1.371  4.041  -0.840 H46  3WT 84  
4Q5 H30 H30 H 0 1 N N N -3.248 29.709 18.811 1.990  3.934  0.826  H47  3WT 85  
4Q5 H23 H23 H 0 1 N N N -4.976 31.893 14.987 2.897  -0.313 -2.366 H49  3WT 86  
4Q5 H24 H24 H 0 1 N N N -4.574 33.617 15.293 3.526  1.344  -2.534 H50  3WT 87  
4Q5 H25 H25 H 0 1 N N N -3.982 32.807 13.803 4.652  -0.017 -2.312 H51  3WT 88  
4Q5 H37 H37 H 0 1 N N N 0.349  30.097 14.212 -0.419 0.623  -2.158 H52  3WT 89  
4Q5 H38 H38 H 0 1 N N N -0.248 30.796 15.756 0.203  1.684  -3.445 H53  3WT 90  
4Q5 H39 H39 H 0 1 N N N -0.143 29.013 15.557 1.229  0.387  -2.787 H54  3WT 91  
4Q5 H44 H44 H 0 1 N N N -6.441 27.372 10.932 -3.085 3.677  4.106  H13  3WU 92  
4Q5 H45 H45 H 0 1 N N N -6.781 26.801 12.600 -2.842 1.901  4.019  H14  3WU 93  
4Q5 H54 H54 H 0 1 N N N -1.169 22.414 12.391 -6.937 2.806  -1.654 H16  3WU 94  
4Q5 H55 H55 H 0 1 N N N -0.765 24.002 11.654 -5.649 4.029  -1.538 H17  3WU 95  
4Q5 H56 H56 H 0 1 N N N -0.592 23.764 13.426 -5.354 2.507  -2.412 H18  3WU 96  
4Q5 H53 H53 H 0 1 N N N -3.259 23.695 11.864 -5.897 2.744  0.582  H19  3WU 97  
4Q5 H50 H50 H 0 1 N N N -0.618 27.729 11.704 -2.864 5.517  -1.287 H20  3WU 98  
4Q5 H51 H51 H 0 1 N N N -1.774 27.917 13.066 -2.199 3.903  -1.634 H21  3WU 99  
4Q5 H52 H52 H 0 1 N N N -0.463 26.693 13.163 -3.849 4.318  -2.158 H22  3WU 100 
4Q5 H48 H48 H 0 1 N N N -4.777 25.382 13.809 -3.611 0.924  1.263  H32  3WU 101 
4Q5 H46 H46 H 0 1 N N N -5.475 24.977 11.553 -4.898 2.134  2.782  H33  3WU 102 
4Q5 H47 H47 H 0 1 N N N -4.293 26.144 10.870 -4.399 3.712  2.089  H34  3WU 103 
4Q5 H42 H42 H 0 1 N N N -4.441 28.600 11.665 -1.605 4.085  2.254  H35  3WU 104 
4Q5 H43 H43 H 0 1 N N N -5.662 28.966 12.931 -0.784 2.713  3.060  H36  3WU 105 
4Q5 H49 H49 H 0 1 N N N -2.284 25.746 13.917 -3.328 2.094  -0.932 H37  3WU 106 
4Q5 H63 H63 H 0 1 N N N -6.372 19.598 14.804 -9.580 -1.124 -1.324 HO1  NPU 107 
4Q5 H59 H59 H 0 1 N N N -4.776 19.694 15.607 -7.961 -1.024 -2.306 H2   NPU 108 
4Q5 H60 H60 H 0 1 N N N -4.121 19.713 13.935 -6.207 -1.324 -2.255 H2A  NPU 109 
4Q5 H61 H61 H 0 1 N N N -3.193 20.474 15.272 -7.345 -2.620 -1.816 H2B  NPU 110 
4Q5 H57 H57 H 0 1 N N N -4.325 22.241 12.667 -7.626 0.975  -0.206 HN2A NPU 111 
4Q5 H58 H58 H 0 1 N N N -5.027 22.181 15.551 -6.328 -1.608 0.206  HA2  NPU 112 
4Q5 H62 H62 H 0 1 N N N -6.176 20.982 12.975 -8.474 -0.989 1.357  HB2  NPU 113 
4Q5 H64 H64 H 0 1 N N N -7.384 22.699 16.111 -9.300 -3.039 -1.630 HD3  NPU 114 
4Q5 H68 H68 H 0 1 N N N -7.223 22.664 11.793 -8.066 -3.040 2.452  HD4  NPU 115 
4Q5 H65 H65 H 0 1 N N N -8.778 24.743 15.958 -9.610 -5.480 -1.537 HE3  NPU 116 
4Q5 H67 H67 H 0 1 N N N -8.709 24.643 11.697 -8.387 -5.480 2.548  HE4  NPU 117 
4Q5 H66 H66 H 0 1 N N N -9.477 25.729 13.808 -9.159 -6.700 0.554  HZ2  NPU 118 
# 
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 
4Q5 CBE CBF SING N N 1   
4Q5 CBE CBD SING N N 2   
4Q5 OBO CBP SING N N 3   
4Q5 OBO CBH SING N N 4   
4Q5 CBF CBG SING N N 5   
4Q5 CBG NAZ SING N N 6   
4Q5 CBQ CBI SING N N 7   
4Q5 CBX CBY DOUB Y N 8   
4Q5 CBX CBW SING Y N 9   
4Q5 CBY CBN SING Y N 10  
4Q5 CBI CBH SING N N 11  
4Q5 CBI CBJ SING N N 12  
4Q5 CAN CAM SING N N 13  
4Q5 CBH CBD SING N N 14  
4Q5 CBD NAZ SING N N 15  
4Q5 CAO CAM SING N N 16  
4Q5 CAM CAE SING N N 17  
4Q5 NAZ CAY SING N N 18  
4Q5 NBK CBJ SING N N 19  
4Q5 NBK CBL SING N N 20  
4Q5 CBW CBV DOUB Y N 21  
4Q5 CBN CBM SING N N 22  
4Q5 CBN CBU DOUB Y N 23  
4Q5 CBJ OBR DOUB N N 24  
4Q5 CBM CBL SING N N 25  
4Q5 CBM OBT SING N N 26  
4Q5 OBA CBB SING N N 27  
4Q5 OBA CAW SING N N 28  
4Q5 CAY CAX SING N N 29  
4Q5 CAY OBC DOUB N N 30  
4Q5 CBL CBS SING N N 31  
4Q5 CAX CAW SING N N 32  
4Q5 CAE CAF SING N N 33  
4Q5 CAE NAD SING N N 34  
4Q5 CAQ NAG SING N N 35  
4Q5 CBV CBU SING Y N 36  
4Q5 CAW CAR SING N N 37  
4Q5 CAF NAG SING N N 38  
4Q5 CAF OAP DOUB N N 39  
4Q5 NAG CAR SING N N 40  
4Q5 NAD C   SING N N 41  
4Q5 CAH N   SING N N 42  
4Q5 O   C   DOUB N N 43  
4Q5 C   CA  SING N N 44  
4Q5 CAR CAS SING N N 45  
4Q5 N   CA  SING N N 46  
4Q5 CA  CB  SING N N 47  
4Q5 CAS CAV SING N N 48  
4Q5 CAS CAT SING N N 49  
4Q5 CAT CAU SING N N 50  
4Q5 CB  CG2 SING N N 51  
4Q5 CB  CG1 SING N N 52  
4Q5 CG2 H1  SING N N 53  
4Q5 CG2 H2  SING N N 54  
4Q5 CG2 H3  SING N N 55  
4Q5 CB  H4  SING N N 56  
4Q5 CG1 H5  SING N N 57  
4Q5 CG1 H6  SING N N 58  
4Q5 CG1 H7  SING N N 59  
4Q5 CA  H8  SING N N 60  
4Q5 N   H9  SING N N 61  
4Q5 CAH H11 SING N N 62  
4Q5 CAH H12 SING N N 63  
4Q5 CAH H13 SING N N 64  
4Q5 NAD H14 SING N N 65  
4Q5 CAE H15 SING N N 66  
4Q5 CAM H16 SING N N 67  
4Q5 CAO H17 SING N N 68  
4Q5 CAO H18 SING N N 69  
4Q5 CAO H19 SING N N 70  
4Q5 CAN H20 SING N N 71  
4Q5 CAN H21 SING N N 72  
4Q5 CAN H22 SING N N 73  
4Q5 CAQ H23 SING N N 74  
4Q5 CAQ H24 SING N N 75  
4Q5 CAQ H25 SING N N 76  
4Q5 CAR H26 SING N N 77  
4Q5 CAS H27 SING N N 78  
4Q5 CAV H28 SING N N 79  
4Q5 CAV H29 SING N N 80  
4Q5 CAV H30 SING N N 81  
4Q5 CAT H31 SING N N 82  
4Q5 CAT H32 SING N N 83  
4Q5 CAU H33 SING N N 84  
4Q5 CAU H34 SING N N 85  
4Q5 CAU H35 SING N N 86  
4Q5 CAW H36 SING N N 87  
4Q5 CBB H37 SING N N 88  
4Q5 CBB H38 SING N N 89  
4Q5 CBB H39 SING N N 90  
4Q5 CAX H40 SING N N 91  
4Q5 CAX H41 SING N N 92  
4Q5 CBG H42 SING N N 93  
4Q5 CBG H43 SING N N 94  
4Q5 CBF H44 SING N N 95  
4Q5 CBF H45 SING N N 96  
4Q5 CBE H46 SING N N 97  
4Q5 CBE H47 SING N N 98  
4Q5 CBD H48 SING N N 99  
4Q5 CBH H49 SING N N 100 
4Q5 CBP H50 SING N N 101 
4Q5 CBP H51 SING N N 102 
4Q5 CBP H52 SING N N 103 
4Q5 CBI H53 SING N N 104 
4Q5 CBQ H54 SING N N 105 
4Q5 CBQ H55 SING N N 106 
4Q5 CBQ H56 SING N N 107 
4Q5 NBK H57 SING N N 108 
4Q5 CBL H58 SING N N 109 
4Q5 CBS H59 SING N N 110 
4Q5 CBS H60 SING N N 111 
4Q5 CBS H61 SING N N 112 
4Q5 CBM H62 SING N N 113 
4Q5 OBT H63 SING N N 114 
4Q5 CBU H64 SING N N 115 
4Q5 CBV H65 SING N N 116 
4Q5 CBW H66 SING N N 117 
4Q5 CBX H67 SING N N 118 
4Q5 CBY H68 SING N N 119 
# 
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 
4Q5 SMILES           ACDLabs              12.01 "N(C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)CC)C)=O)C(C)C)C" 
4Q5 InChI            InChI                1.03  
;InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
;
4Q5 InChIKey         InChI                1.03  DASWEROEPLKSEI-UIJRFTGLSA-N 
4Q5 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C" 
4Q5 SMILES           CACTVS               3.385 "CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](C)[CH](O)c2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](NC)C(C)C)C(C)C" 
4Q5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](c2ccccc2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC" 
4Q5 SMILES           "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(c2ccccc2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC" 
# 
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 
4Q5 "SYSTEMATIC NAME" ACDLabs              12.01 
"N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide" 
4Q5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 
;(2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxidanylidene-3-[[(1S,2R)-1-oxidanyl-1-phenyl-propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-2-(methylamino)butanamide
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4Q5 "Create component" 2015-05-08 RCSB 
4Q5 "Initial release"  2016-07-27 RCSB 
# 
