data_881
#

_chem_comp.id                                   881
_chem_comp.name                                 "N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C38 H40 N8 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        DB1880
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-08-24
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       656.776
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    881
_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       3OIE
_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
881  NAA   NAA   N  0  1  N  N  N  10.148  20.292  13.126   -7.129  -0.186   2.120  NAA   881   1  
881  NAB   NAB   N  0  1  N  N  N  11.215  23.757   1.141    7.129   0.223   2.125  NAB   881   2  
881  CAC   CAC   C  0  1  Y  N  N   8.627  16.186  15.637  -11.332  -1.174  -0.458  CAC   881   3  
881  CAD   CAD   C  0  1  Y  N  N  15.308  24.539  -1.436   11.328   1.192  -0.465  CAD   881   4  
881  CAE   CAE   C  0  1  Y  N  N   9.876  16.760  15.550  -10.322  -1.226  -1.407  CAE   881   5  
881  CAF   CAF   C  0  1  Y  N  N  15.521  25.164  -0.200   10.320   1.220  -1.416  CAF   881   6  
881  CAG   CAG   C  0  1  Y  N  N   7.581  16.699  14.932  -11.012  -0.891   0.860  CAG   881   7  
881  CAH   CAH   C  0  1  Y  N  N  14.107  23.837  -1.661   11.008   0.932   0.857  CAH   881   8  
881  CAI   CAI   C  0  1  Y  N  N  10.029  17.905  14.750   -9.019  -0.993  -1.000  CAI   881   9  
881  CAJ   CAJ   C  0  1  Y  N  N  14.576  25.106   0.817    9.018   0.984  -1.007  CAJ   881  10  
881  CAK   CAK   C  0  1  Y  N  N   8.890  21.024  10.577   -4.617  -1.284   1.331  CAK   881  11  
881  CAL   CAL   C  0  1  Y  N  N  11.599  23.905   4.817    4.617   1.281   1.327  CAL   881  12  
881  CAM   CAM   C  0  1  Y  N  N   6.869  24.857   8.136   -0.699  -0.052   3.038  CAM   881  13  
881  CAN   CAN   C  0  1  Y  N  N   7.386  25.442   7.023    0.700   0.054   3.038  CAN   881  14  
881  CAO   CAO   C  0  1  Y  N  N   8.815  22.010   9.607   -3.328  -1.183   1.769  CAO   881  15  
881  CAP   CAP   C  0  1  Y  N  N  10.566  23.914   5.757    3.328   1.181   1.765  CAP   881  16  
881  CAQ   CAQ   C  0  1  Y  N  N   6.826  21.696  11.426   -4.273   0.601  -0.152  CAQ   881  17  
881  CAR   CAR   C  0  1  Y  N  N  10.572  25.711   3.649    4.274  -0.610  -0.149  CAR   881  18  
881  CAS   CAS   C  0  1  N  N  N   3.216  22.318   9.056   -2.074   3.961  -3.187  CAS   881  19  
881  CAT   CAT   C  0  1  N  N  N   2.927  24.729   9.666   -4.018   4.495  -1.842  CAT   881  20  
881  CAU   CAU   C  0  1  N  N  N   9.287  29.482   5.036    2.076  -3.981  -3.172  CAU   881  21  
881  CAV   CAV   C  0  1  N  N  N   6.839  28.993   4.973    4.019  -4.510  -1.825  CAV   881  22  
881  CAW   CAW   C  0  1  N  N  N   3.560  22.087  10.542   -1.514   3.059  -2.084  CAW   881  23  
881  CAX   CAX   C  0  1  N  N  N   3.399  24.374  11.112   -3.516   3.610  -0.699  CAX   881  24  
881  CAY   CAY   C  0  1  N  N  N   9.479  28.836   3.664    1.515  -3.076  -2.072  CAY   881  25  
881  CAZ   CAZ   C  0  1  N  N  N   7.018  28.378   3.608    3.517  -3.621  -0.685  CAZ   881  26  
881  NBA   NBA   N  0  1  Y  N  N   7.752  17.783  14.169   -9.765  -0.673   1.221  NBA   881  27  
881  NBB   NBB   N  0  1  Y  N  N  13.194  23.820  -0.675    9.763   0.711   1.220  NBB   881  28  
881  NBC   NBC   N  0  1  N  N  N   2.388  23.546   8.932   -2.872   5.036  -2.584  NBC   881  29  
881  NBD   NBD   N  0  1  N  N  N   7.891  30.034   5.171    2.873  -5.054  -2.565  NBD   881  30  
881  NBE   NBE   N  0  1  N  N  N   8.003  19.869  12.501   -6.395  -0.501  -0.068  NBE   881  31  
881  NBF   NBF   N  0  1  N  N  N  12.551  24.792   2.792    6.396   0.493  -0.069  NBF   881  32  
881  OBG   OBG   O  0  1  N  N  N   5.584  23.519  10.341   -2.155   1.671  -0.209  OBG   881  33  
881  OBH   OBH   O  0  1  N  N  N   8.556  26.671   4.542    2.156  -1.681  -0.203  OBH   881  34  
881  OBI   OBI   O  0  1  Y  N  N   8.648  23.763   7.598    0.000  -0.002   0.954  OBI   881  35  
881  CBJ   CBJ   C  0  1  N  N  N   9.024  19.553  13.226   -7.383  -0.462   0.794  CBJ   881  36  
881  CBK   CBK   C  0  1  N  N  N  12.375  24.338   1.522    7.383   0.476   0.795  CBK   881  37  
881  CBL   CBL   C  0  1  Y  N  N   7.923  20.858  11.537   -5.105  -0.395   0.367  CBL   881  38  
881  CBM   CBM   C  0  1  Y  N  N  11.611  24.797   3.742    5.106   0.388   0.366  CBM   881  39  
881  CBN   CBN   C  0  1  Y  N  N   8.927  18.425  14.060   -8.769  -0.714   0.343  CBN   881  40  
881  CBO   CBO   C  0  1  Y  N  N  13.384  24.418   0.545    8.767   0.729   0.341  CBO   881  41  
881  CBP   CBP   C  0  1  Y  N  N   6.675  22.680  10.423   -2.968   0.705   0.290  CBP   881  42  
881  CBQ   CBQ   C  0  1  Y  N  N   9.543  25.762   4.613    2.969  -0.713   0.293  CBQ   881  43  
881  CBR   CBR   C  0  1  Y  N  N   7.658  23.812   8.473   -1.096  -0.084   1.734  CBR   881  44  
881  CBS   CBS   C  0  1  Y  N  N   8.511  24.784   6.696    1.097   0.081   1.733  CBS   881  45  
881  CBT   CBT   C  0  1  Y  N  N   7.697  22.845   9.493   -2.487  -0.190   1.258  CBT   881  46  
881  CBU   CBU   C  0  1  Y  N  N   9.512  24.854   5.678    2.488   0.186   1.257  CBU   881  47  
881  CBV   CBV   C  0  1  N  N  N   4.377  23.231  11.155   -2.673   2.469  -1.276  CBV   881  48  
881  CBW   CBW   C  0  1  N  N  N   8.449  27.719   3.488    2.674  -2.482  -1.267  CBW   881  49  
881  HNAA  HNAA  H  0  0  N  N  N  10.958  20.045  13.658   -6.222  -0.011   2.414  HNAA  881  50  
881  HNAB  HNAB  H  0  0  N  N  N  10.172  21.087  12.520   -7.859  -0.163   2.759  HNAB  881  51  
881  HNAC  HNAC  H  0  0  N  N  N  11.111  23.413   0.208    6.242  -0.052   2.406  HNAC  881  52  
881  HNAD  HNAD  H  0  0  N  N  N  10.461  23.672   1.792    7.837   0.321   2.781  HNAD  881  53  
881  HAC   HAC   H  0  1  N  N  N   8.476  15.323  16.269  -12.358  -1.347  -0.744  HAC   881  54  
881  HAD   HAD   H  0  1  N  N  N  16.059  24.595  -2.210   12.354   1.367  -0.753  HAD   881  55  
881  HAE   HAE   H  0  1  N  N  N  10.716  16.341  16.083  -10.547  -1.445  -2.440  HAE   881  56  
881  HAF   HAF   H  0  1  N  N  N  16.442  25.704  -0.034   10.544   1.421  -2.453  HAF   881  57  
881  HAG   HAG   H  0  1  N  N  N   6.611  16.229  14.990  -11.796  -0.850   1.601  HAG   881  58  
881  HAH   HAH   H  0  1  N  N  N  13.926  23.329  -2.596   11.791   0.909   1.600  HAH   881  59  
881  HAI   HAI   H  0  1  N  N  N  10.994  18.383  14.667   -8.208  -1.026  -1.713  HAI   881  60  
881  HAJ   HAJ   H  0  1  N  N  N  14.752  25.571   1.776    8.208   0.999  -1.721  HAJ   881  61  
881  HAK   HAK   H  0  1  N  N  N   9.742  20.360  10.578   -5.260  -2.056   1.726  HAK   881  62  
881  HAL   HAL   H  0  1  N  N  N  12.405  23.194   4.923    5.261   2.054   1.720  HAL   881  63  
881  HAM   HAM   H  0  1  N  N  N   5.980  25.173   8.661   -1.340  -0.102   3.906  HAM   881  64  
881  HAN   HAN   H  0  1  N  N  N   6.967  26.286   6.495    1.341   0.104   3.906  HAN   881  65  
881  HAO   HAO   H  0  1  N  N  N   9.640  22.138   8.921   -2.956  -1.872   2.514  HAO   881  66  
881  HAP   HAP   H  0  1  N  N  N  10.572  23.190   6.559    2.957   1.872   2.507  HAP   881  67  
881  HAQ   HAQ   H  0  1  N  N  N   6.035  21.591  12.153   -4.649   1.287  -0.896  HAQ   881  68  
881  HAR   HAR   H  0  1  N  N  N  10.550  26.401   2.818    4.650  -1.299  -0.891  HAR   881  69  
881  HAS   HAS   H  0  1  N  N  N   4.144  22.439   8.477   -1.251   4.394  -3.755  HAS   881  70  
881  HASA  HASA  H  0  0  N  N  N   2.655  21.455   8.669   -2.704   3.371  -3.853  HASA  881  71  
881  HAT   HAT   H  0  1  N  N  N   2.133  25.487   9.735   -4.639   3.903  -2.514  HAT   881  72  
881  HATA  HATA  H  0  0  N  N  N   3.788  25.124   9.106   -4.607   5.316  -1.434  HATA  881  73  
881  HAU   HAU   H  0  1  N  N  N   9.452  28.725   5.817    1.252  -4.417  -3.738  HAU   881  74  
881  HAUA  HAUA  H  0  0  N  N  N  10.011  30.302   5.152    2.705  -3.394  -3.840  HAUA  881  75  
881  HAV   HAV   H  0  1  N  N  N   5.843  29.454   5.045    4.640  -3.921  -2.499  HAV   881  76  
881  HAVA  HAVA  H  0  0  N  N  N   6.935  28.216   5.746    4.608  -5.330  -1.413  HAVA  881  77  
881  HAW   HAW   H  0  1  N  N  N   2.619  21.995  11.104   -0.935   2.252  -2.533  HAW   881  78  
881  HAWA  HAWA  H  0  0  N  N  N   4.150  21.162  10.620   -0.873   3.645  -1.425  HAWA  881  79  
881  HAX   HAX   H  0  1  N  N  N   3.888  25.261  11.542   -2.906   4.204  -0.019  HAX   881  80  
881  HAXA  HAXA  H  0  0  N  N  N   2.515  24.093  11.703   -4.367   3.196  -0.159  HAXA  881  81  
881  HAY   HAY   H  0  1  N  N  N   9.341  29.593   2.877    0.936  -2.270  -2.524  HAY   881  82  
881  HAYA  HAYA  H  0  0  N  N  N  10.494  28.417   3.592    0.874  -3.659  -1.412  HAYA  881  83  
881  HAZ   HAZ   H  0  1  N  N  N   6.250  27.605   3.456    2.908  -4.213  -0.003  HAZ   881  84  
881  HAZA  HAZA  H  0  0  N  N  N   6.915  29.161   2.842    4.368  -3.205  -0.146  HAZA  881  85  
881  HNBC  HNBC  H  0  0  N  N  N   2.336  23.784   7.962   -2.301   5.621  -1.991  HNBC  881  86  
881  HNBD  HNBD  H  0  0  N  N  N   7.789  30.415   6.090    2.303  -5.637  -1.970  HNBD  881  87  
881  HBV   HBV   H  0  1  N  N  N   4.759  23.016  12.164   -3.293   1.851  -1.926  HBV   881  88  
881  HBW   HBW   H  0  1  N  N  N   8.623  27.238   2.514    3.294  -1.867  -1.919  HBW   881  89  
#   #
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
881  NAA  CBJ   SING  N  N   1  
881  NAB  CBK   SING  N  N   2  
881  CAC  CAE   DOUB  Y  N   3  
881  CAC  CAG   SING  Y  N   4  
881  CAD  CAF   DOUB  Y  N   5  
881  CAD  CAH   SING  Y  N   6  
881  CAE  CAI   SING  Y  N   7  
881  CAF  CAJ   SING  Y  N   8  
881  CAG  NBA   DOUB  Y  N   9  
881  CAH  NBB   DOUB  Y  N  10  
881  CAI  CBN   DOUB  Y  N  11  
881  CAJ  CBO   DOUB  Y  N  12  
881  CAK  CAO   DOUB  Y  N  13  
881  CAK  CBL   SING  Y  N  14  
881  CAL  CAP   DOUB  Y  N  15  
881  CAL  CBM   SING  Y  N  16  
881  CAM  CAN   SING  Y  N  17  
881  CAM  CBR   DOUB  Y  N  18  
881  CAN  CBS   DOUB  Y  N  19  
881  CAO  CBT   SING  Y  N  20  
881  CAP  CBU   SING  Y  N  21  
881  CAQ  CBL   DOUB  Y  N  22  
881  CAQ  CBP   SING  Y  N  23  
881  CAR  CBM   DOUB  Y  N  24  
881  CAR  CBQ   SING  Y  N  25  
881  CAS  CAW   SING  N  N  26  
881  CAS  NBC   SING  N  N  27  
881  CAT  CAX   SING  N  N  28  
881  CAT  NBC   SING  N  N  29  
881  CAU  CAY   SING  N  N  30  
881  CAU  NBD   SING  N  N  31  
881  CAV  CAZ   SING  N  N  32  
881  CAV  NBD   SING  N  N  33  
881  CAW  CBV   SING  N  N  34  
881  CAX  CBV   SING  N  N  35  
881  CAY  CBW   SING  N  N  36  
881  CAZ  CBW   SING  N  N  37  
881  NBA  CBN   SING  Y  N  38  
881  NBB  CBO   SING  Y  N  39  
881  NBE  CBJ   DOUB  N  N  40  
881  NBE  CBL   SING  N  N  41  
881  NBF  CBK   DOUB  N  N  42  
881  NBF  CBM   SING  N  N  43  
881  OBG  CBP   SING  N  N  44  
881  OBG  CBV   SING  N  N  45  
881  OBH  CBQ   SING  N  N  46  
881  OBH  CBW   SING  N  N  47  
881  OBI  CBR   SING  Y  N  48  
881  OBI  CBS   SING  Y  N  49  
881  CBJ  CBN   SING  N  N  50  
881  CBK  CBO   SING  N  N  51  
881  CBP  CBT   DOUB  Y  N  52  
881  CBQ  CBU   DOUB  Y  N  53  
881  CBR  CBT   SING  Y  N  54  
881  CBS  CBU   SING  Y  N  55  
881  NAA  HNAA  SING  N  N  56  
881  NAA  HNAB  SING  N  N  57  
881  NAB  HNAC  SING  N  N  58  
881  NAB  HNAD  SING  N  N  59  
881  CAC  HAC   SING  N  N  60  
881  CAD  HAD   SING  N  N  61  
881  CAE  HAE   SING  N  N  62  
881  CAF  HAF   SING  N  N  63  
881  CAG  HAG   SING  N  N  64  
881  CAH  HAH   SING  N  N  65  
881  CAI  HAI   SING  N  N  66  
881  CAJ  HAJ   SING  N  N  67  
881  CAK  HAK   SING  N  N  68  
881  CAL  HAL   SING  N  N  69  
881  CAM  HAM   SING  N  N  70  
881  CAN  HAN   SING  N  N  71  
881  CAO  HAO   SING  N  N  72  
881  CAP  HAP   SING  N  N  73  
881  CAQ  HAQ   SING  N  N  74  
881  CAR  HAR   SING  N  N  75  
881  CAS  HAS   SING  N  N  76  
881  CAS  HASA  SING  N  N  77  
881  CAT  HAT   SING  N  N  78  
881  CAT  HATA  SING  N  N  79  
881  CAU  HAU   SING  N  N  80  
881  CAU  HAUA  SING  N  N  81  
881  CAV  HAV   SING  N  N  82  
881  CAV  HAVA  SING  N  N  83  
881  CAW  HAW   SING  N  N  84  
881  CAW  HAWA  SING  N  N  85  
881  CAX  HAX   SING  N  N  86  
881  CAX  HAXA  SING  N  N  87  
881  CAY  HAY   SING  N  N  88  
881  CAY  HAYA  SING  N  N  89  
881  CAZ  HAZ   SING  N  N  90  
881  CAZ  HAZA  SING  N  N  91  
881  NBC  HNBC  SING  N  N  92  
881  NBD  HNBD  SING  N  N  93  
881  CBV  HBV   SING  N  N  94  
881  CBW  HBW   SING  N  N  95  
#   #
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
881  SMILES            ACDLabs               12.01  "n1ccccc1/C(=N/c7ccc(c5oc(c4c(OC2CCNCC2)cc(\N=C(\c3ncccc3)N)cc4)cc5)c(OC6CCNCC6)c7)N"  
881  SMILES_CANONICAL  CACTVS                3.370  "NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7"  
881  SMILES            CACTVS                3.370  "NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7"  
881  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1cc(ncc1)/C(=N/c2cc(c(cc2)c3oc(cc3)c4c(cc(cc4)/N=C(\N)/c5ncccc5)OC6CCNCC6)OC7CCNCC7)/N"  
881  SMILES            "OpenEye OEToolkits"  1.7.0  "c1ccnc(c1)C(=Nc2ccc(c(c2)OC3CCNCC3)c4ccc(o4)c5ccc(cc5OC6CCNCC6)N=C(c7ccccn7)N)N"  
881  InChI             InChI                 1.03   "InChI=1S/C38H40N8O3/c39-37(31-5-1-3-17-43-31)45-25-7-9-29(35(23-25)47-27-13-19-41-20-14-27)33-11-12-34(49-33)30-10-8-26(46-38(40)32-6-2-4-18-44-32)24-36(30)48-28-15-21-42-22-16-28/h1-12,17-18,23-24,27-28,41-42H,13-16,19-22H2,(H2,39,45)(H2,40,46)"  
881  InChIKey          InChI                 1.03   ZOPMAKJQIUYLIW-UHFFFAOYSA-N  
#   #
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
881  "SYSTEMATIC NAME"  ACDLabs               12.01  "N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide"  
881  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "N'-[4-[5-[4-[(Z)-[azanyl(pyridin-2-yl)methylidene]amino]-2-piperidin-4-yloxy-phenyl]furan-2-yl]-3-piperidin-4-yloxy-phenyl]pyridine-2-carboximidamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
881  "Create component"      2010-08-24  RCSB  
881  "Modify aromatic_flag"  2011-06-04  RCSB  
881  "Modify descriptor"     2011-06-04  RCSB  
881  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     881
_pdbx_chem_comp_synonyms.name        DB1880
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
