data_P09
#

_chem_comp.id                                   P09
_chem_comp.name                                 "2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H19 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BPH-1299
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-06-27
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       361.391
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P09
_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       3SGT
_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
P09  CAA   CAA   C  0  1  N  N  N  -13.363  -4.379   0.330  -7.536   2.048   0.607  CAA   P09   1  
P09  CAB   CAB   C  0  1  N  N  N  -15.117  -2.164   1.553  -8.055  -0.757   0.158  CAB   P09   2  
P09  OAC   OAC   O  0  1  N  N  N  -11.016   7.979   7.678   6.029  -2.367   0.470  OAC   P09   3  
P09  OAD   OAD   O  0  1  N  N  N  -12.270   4.359   6.159   2.459  -0.363   1.193  OAD   P09   4  
P09  OAE   OAE   O  0  1  N  N  N  -10.945   6.998   5.677   3.854  -1.956   0.306  OAE   P09   5  
P09  CAF   CAF   C  0  1  Y  N  N  -15.224   8.142   7.526   6.752   1.758  -0.168  CAF   P09   6  
P09  CAG   CAG   C  0  1  Y  N  N  -15.891   7.069   6.932   5.688   2.642  -0.207  CAG   P09   7  
P09  CAH   CAH   C  0  1  Y  N  N  -13.837   8.256   7.470   6.531   0.403  -0.004  CAH   P09   8  
P09  CAI   CAI   C  0  1  Y  N  N  -15.145   6.115   6.267   4.391   2.181  -0.075  CAI   P09   9  
P09  CAJ   CAJ   C  0  1  Y  N  N  -11.576  -2.634   0.173  -5.093   1.579   0.335  CAJ   P09  10  
P09  CAK   CAK   C  0  1  Y  N  N  -12.175   2.806   4.003  -0.040  -0.095   0.639  CAK   P09  11  
P09  CAL   CAL   C  0  1  Y  N  N  -12.724   4.046   2.013  -0.141  -0.249  -1.759  CAL   P09  12  
P09  CAM   CAM   C  0  1  Y  N  N  -11.064  -1.360   0.327  -4.041   0.715   0.102  CAM   P09  13  
P09  CAN   CAN   C  0  1  Y  N  N  -11.693   1.748   3.198  -1.314  -0.621   0.726  CAN   P09  14  
P09  CAO   CAO   C  0  1  Y  N  N  -12.245   3.011   1.220  -1.412  -0.779  -1.671  CAO   P09  15  
P09  CAP   CAP   C  0  1  Y  N  N  -13.170  -0.610   1.272  -5.591  -1.110  -0.096  CAP   P09  16  
P09  NAQ   NAQ   N  0  1  N  N  N  -13.216   4.972   4.156   1.839   0.634  -0.692  NAQ   P09  17  
P09  OAR   OAR   O  0  1  N  N  N  -11.265   0.861   0.994  -3.255  -1.487  -0.343  OAR   P09  18  
P09  CAS   CAS   C  0  1  N  N  N  -11.552   7.395   6.719   4.989  -1.526   0.307  CAS   P09  19  
P09  CAT   CAT   C  0  1  N  N  N  -13.014   5.083   5.468   2.763   0.325   0.238  CAT   P09  20  
P09  CAU   CAU   C  0  1  Y  N  N  -12.888  -2.925   0.553  -6.391   1.102   0.353  CAU   P09  21  
P09  CAV   CAV   C  0  1  Y  N  N  -13.690  -1.906   1.088  -6.639  -0.241   0.138  CAV   P09  22  
P09  CAW   CAW   C  0  1  Y  N  N  -12.683   3.967   3.409   0.549   0.095  -0.604  CAW   P09  23  
P09  CAX   CAX   C  0  1  Y  N  N  -11.755   1.847   1.811  -2.003  -0.964  -0.429  CAX   P09  24  
P09  CAY   CAY   C  0  1  Y  N  N  -11.876  -0.344   0.871  -4.288  -0.634  -0.114  CAY   P09  25  
P09  CAZ   CAZ   C  0  1  Y  N  N  -13.091   7.266   6.799   5.231  -0.078   0.131  CAZ   P09  26  
P09  CBA   CBA   C  0  1  Y  N  N  -13.766   6.224   6.182   4.149   0.822   0.097  CBA   P09  27  
P09  HAA   HAA   H  0  1  N  N  N  -13.150  -4.977   1.228  -7.891   2.452  -0.341  HAA   P09  28  
P09  HAAA  HAAA  H  0  0  N  N  N  -14.445  -4.385   0.134  -8.347   1.512   1.100  HAAA  P09  29  
P09  HAAB  HAAB  H  0  0  N  N  N  -12.832  -4.810  -0.531  -7.199   2.863   1.247  HAAB  P09  30  
P09  HAB   HAB   H  0  1  N  N  N  -15.814  -1.975   0.723  -8.475  -0.706  -0.846  HAB   P09  31  
P09  HABA  HABA  H  0  0  N  N  N  -15.212  -3.210   1.880  -8.059  -1.792   0.501  HABA  P09  32  
P09  HABB  HABB  H  0  0  N  N  N  -15.356  -1.494   2.392  -8.654  -0.147   0.834  HABB  P09  33  
P09  HOAC  HOAC  H  0  0  N  N  N  -10.087   8.080   7.508   5.821  -3.305   0.582  HOAC  P09  34  
P09  HAF   HAF   H  0  1  N  N  N  -15.796   8.900   8.040   7.761   2.128  -0.271  HAF   P09  35  
P09  HAG   HAG   H  0  1  N  N  N  -16.966   6.987   6.991   5.872   3.697  -0.340  HAG   P09  36  
P09  HAH   HAH   H  0  1  N  N  N  -13.339   9.094   7.935   7.366  -0.281   0.021  HAH   P09  37  
P09  HAI   HAI   H  0  1  N  N  N  -15.643   5.274   5.808   3.566   2.877  -0.106  HAI   P09  38  
P09  HAJ   HAJ   H  0  1  N  N  N  -10.955  -3.413  -0.245  -4.901   2.628   0.507  HAJ   P09  39  
P09  HAK   HAK   H  0  1  N  N  N  -12.151   2.718   5.079   0.496   0.173   1.538  HAK   P09  40  
P09  HAL   HAL   H  0  1  N  N  N  -13.135   4.927   1.543   0.317  -0.101  -2.726  HAL   P09  41  
P09  HAM   HAM   H  0  1  N  N  N  -10.048  -1.144   0.032  -3.028   1.088   0.088  HAM   P09  42  
P09  HAN   HAN   H  0  1  N  N  N  -11.277   0.864   3.659  -1.774  -0.765   1.692  HAN   P09  43  
P09  HAO   HAO   H  0  1  N  N  N  -12.252   3.108   0.144  -1.949  -1.047  -2.569  HAO   P09  44  
P09  HAP   HAP   H  0  1  N  N  N  -13.775   0.164   1.720  -5.786  -2.159  -0.263  HAP   P09  45  
P09  HNAQ  HNAQ  H  0  0  N  N  N  -13.784   5.657   3.700   2.066   1.230  -1.423  HNAQ  P09  46  
#   #
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
P09  CAA  CAU   SING  N  N   1  
P09  CAA  HAA   SING  N  N   2  
P09  CAA  HAAA  SING  N  N   3  
P09  CAA  HAAB  SING  N  N   4  
P09  CAV  CAB   SING  N  N   5  
P09  CAB  HAB   SING  N  N   6  
P09  CAB  HABA  SING  N  N   7  
P09  CAB  HABB  SING  N  N   8  
P09  CAS  OAC   SING  N  N   9  
P09  OAC  HOAC  SING  N  N  10  
P09  CAT  OAD   DOUB  N  N  11  
P09  OAE  CAS   DOUB  N  N  12  
P09  CAG  CAF   DOUB  Y  N  13  
P09  CAH  CAF   SING  Y  N  14  
P09  CAF  HAF   SING  N  N  15  
P09  CAI  CAG   SING  Y  N  16  
P09  CAG  HAG   SING  N  N  17  
P09  CAZ  CAH   DOUB  Y  N  18  
P09  CAH  HAH   SING  N  N  19  
P09  CBA  CAI   DOUB  Y  N  20  
P09  CAI  HAI   SING  N  N  21  
P09  CAJ  CAM   DOUB  Y  N  22  
P09  CAJ  CAU   SING  Y  N  23  
P09  CAJ  HAJ   SING  N  N  24  
P09  CAN  CAK   DOUB  Y  N  25  
P09  CAW  CAK   SING  Y  N  26  
P09  CAK  HAK   SING  N  N  27  
P09  CAO  CAL   SING  Y  N  28  
P09  CAL  CAW   DOUB  Y  N  29  
P09  CAL  HAL   SING  N  N  30  
P09  CAM  CAY   SING  Y  N  31  
P09  CAM  HAM   SING  N  N  32  
P09  CAX  CAN   SING  Y  N  33  
P09  CAN  HAN   SING  N  N  34  
P09  CAO  CAX   DOUB  Y  N  35  
P09  CAO  HAO   SING  N  N  36  
P09  CAY  CAP   DOUB  Y  N  37  
P09  CAV  CAP   SING  Y  N  38  
P09  CAP  HAP   SING  N  N  39  
P09  CAW  NAQ   SING  N  N  40  
P09  NAQ  CAT   SING  N  N  41  
P09  NAQ  HNAQ  SING  N  N  42  
P09  CAY  OAR   SING  N  N  43  
P09  OAR  CAX   SING  N  N  44  
P09  CAS  CAZ   SING  N  N  45  
P09  CAT  CBA   SING  N  N  46  
P09  CAU  CAV   DOUB  Y  N  47  
P09  CBA  CAZ   SING  Y  N  48  
#   #
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
P09  SMILES            ACDLabs               12.01  "O=C(O)c1ccccc1C(=O)Nc3ccc(Oc2cc(c(cc2)C)C)cc3"  
P09  InChI             InChI                 1.03   "InChI=1S/C22H19NO4/c1-14-7-10-18(13-15(14)2)27-17-11-8-16(9-12-17)23-21(24)19-5-3-4-6-20(19)22(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)"  
P09  InChIKey          InChI                 1.03   NZJZJKJPXZZEEC-UHFFFAOYSA-N  
P09  SMILES_CANONICAL  CACTVS                3.370  "Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(O)=O)cc2)cc1C"  
P09  SMILES            CACTVS                3.370  "Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(O)=O)cc2)cc1C"  
P09  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "Cc1ccc(cc1C)Oc2ccc(cc2)NC(=O)c3ccccc3C(=O)O"  
P09  SMILES            "OpenEye OEToolkits"  1.7.2  "Cc1ccc(cc1C)Oc2ccc(cc2)NC(=O)c3ccccc3C(=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
P09  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic acid"  
P09  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "2-[[4-(3,4-dimethylphenoxy)phenyl]carbamoyl]benzoic 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
P09  "Create component"  2011-06-27  RCSB  
P09  "Initial release"   2012-12-14  RCSB  
P09  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     P09
_pdbx_chem_comp_synonyms.name        BPH-1299
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
