data_NZA
#

_chem_comp.id                                   NZA
_chem_comp.name                                 "5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H15 Cl2 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        NTZDPA
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2007-06-25
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       428.331
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NZA
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       "Corina V3.40"
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
NZA  CAM   CAM   C   0  1  Y  N  N  35.756   -7.988  39.813  -3.194  -0.321   1.030  CAM   NZA   1  
NZA  CAJ   CAJ   C   0  1  Y  N  N  35.563   -8.230  38.452  -4.156  -0.599   0.077  CAJ   NZA   2  
NZA  CAT   CAT   C   0  1  Y  N  N  34.812   -9.327  38.045  -4.506   0.364  -0.853  CAT   NZA   3  
NZA  CLAC  CLAC  CL  0  0  N  N  N  34.569   -9.633  36.353  -5.715   0.016  -2.050  CLAC  NZA   4  
NZA  CAK   CAK   C   0  1  Y  N  N  34.247  -10.173  38.998  -3.894   1.604  -0.828  CAK   NZA   5  
NZA  CAN   CAN   C   0  1  Y  N  N  34.438   -9.929  40.360  -2.933   1.881   0.126  CAN   NZA   6  
NZA  CAV   CAV   C   0  1  Y  N  N  35.194   -8.835  40.778  -2.583   0.918   1.054  CAV   NZA   7  
NZA  CAQ   CAQ   C   0  1  N  N  N  35.397   -8.571  42.287  -1.535   1.221   2.094  CAQ   NZA   8  
NZA  NBB   NBB   N   0  1  Y  N  N  36.539   -7.645  42.448  -0.214   0.852   1.578  NBB   NZA   9  
NZA  CAY   CAY   C   0  1  Y  N  N  37.806   -8.008  42.616   0.379  -0.397   1.721  CAY   NZA  10  
NZA  CAS   CAS   C   0  1  N  N  N  38.334   -9.429  42.709  -0.193  -1.508   2.383  CAS   NZA  11  
NZA  OAB   OAB   O   0  1  N  N  N  37.546  -10.315  43.084  -1.417  -1.404   2.943  OAB   NZA  12  
NZA  OAA   OAA   O   0  1  N  N  N  39.523   -9.638  42.398   0.419  -2.559   2.449  OAA   NZA  13  
NZA  CBA   CBA   C   0  1  Y  N  N  36.445   -6.310  42.404   0.622   1.689   0.874  CBA   NZA  14  
NZA  CAO   CAO   C   0  1  Y  N  N  35.358   -5.456  42.243   0.504   3.015   0.464  CAO   NZA  15  
NZA  CAL   CAL   C   0  1  Y  N  N  35.554   -4.078  42.244   1.526   3.606  -0.245  CAL   NZA  16  
NZA  CAU   CAU   C   0  1  Y  N  N  36.837   -3.562  42.411   2.677   2.893  -0.557  CAU   NZA  17  
NZA  CLAD  CLAD  CL  0  0  N  N  N  37.066   -1.854  42.405   3.951   3.661  -1.452  CLAD  NZA  18  
NZA  CAP   CAP   C   0  1  Y  N  N  37.931   -4.408  42.571   2.814   1.591  -0.165  CAP   NZA  19  
NZA  CAZ   CAZ   C   0  1  Y  N  N  37.727   -5.782  42.567   1.789   0.971   0.556  CAZ   NZA  20  
NZA  CAX   CAX   C   0  1  Y  N  N  38.574   -6.865  42.710   1.618  -0.375   1.109  CAX   NZA  21  
NZA  SAR   SAR   S   0  1  N  N  N  40.314   -6.825  42.924   2.767  -1.708   1.011  SAR   NZA  22  
NZA  CAW   CAW   C   0  1  Y  N  N  40.579   -5.899  44.415   2.241  -2.455  -0.495  CAW   NZA  23  
NZA  CAH   CAH   C   0  1  Y  N  N  39.578   -5.750  45.377   1.178  -1.913  -1.207  CAH   NZA  24  
NZA  CAF   CAF   C   0  1  Y  N  N  39.840   -5.015  46.533   0.768  -2.501  -2.388  CAF   NZA  25  
NZA  CAE   CAE   C   0  1  Y  N  N  41.094   -4.434  46.745   1.415  -3.628  -2.861  CAE   NZA  26  
NZA  CAG   CAG   C   0  1  Y  N  N  42.097   -4.586  45.792   2.474  -4.170  -2.155  CAG   NZA  27  
NZA  CAI   CAI   C   0  1  Y  N  N  41.831   -5.317  44.632   2.893  -3.583  -0.978  CAI   NZA  28  
NZA  HAM   HAM   H   0  1  N  N  N  36.345   -7.139  40.126  -2.923  -1.071   1.758  HAM   NZA  29  
NZA  HAJ   HAJ   H   0  1  N  N  N  35.996   -7.567  37.717  -4.633  -1.568   0.057  HAJ   NZA  30  
NZA  HAK   HAK   H   0  1  N  N  N  33.659  -11.022  38.682  -4.168   2.356  -1.553  HAK   NZA  31  
NZA  HAN   HAN   H   0  1  N  N  N  33.998  -10.590  41.092  -2.455   2.849   0.146  HAN   NZA  32  
NZA  HAQ1  1HAQ  H   0  0  N  N  N  34.488   -8.121  42.713  -1.549   2.286   2.326  HAQ1  NZA  33  
NZA  HAQ2  2HAQ  H   0  0  N  N  N  35.600   -9.516  42.812  -1.744   0.649   2.998  HAQ2  NZA  34  
NZA  HOAB  HOAB  H   0  0  N  N  N  37.992  -11.154  43.093  -1.724  -2.214   3.372  HOAB  NZA  35  
NZA  HAO   HAO   H   0  1  N  N  N  34.365   -5.861  42.118  -0.386   3.578   0.700  HAO   NZA  36  
NZA  HAL   HAL   H   0  1  N  N  N  34.714   -3.411  42.116   1.432   4.634  -0.562  HAL   NZA  37  
NZA  HAP   HAP   H   0  1  N  N  N  38.924   -4.002  42.696   3.711   1.043  -0.412  HAP   NZA  38  
NZA  HAH   HAH   H   0  1  N  N  N  38.608   -6.201  45.227   0.671  -1.034  -0.837  HAH   NZA  39  
NZA  HAF   HAF   H   0  1  N  N  N  39.064   -4.893  47.274  -0.059  -2.081  -2.941  HAF   NZA  40  
NZA  HAE   HAE   H   0  1  N  N  N  41.284   -3.869  47.646   1.092  -4.086  -3.785  HAE   NZA  41  
NZA  HAG   HAG   H   0  1  N  N  N  43.070   -4.144  45.948   2.976  -5.051  -2.528  HAG   NZA  42  
NZA  HAI   HAI   H   0  1  N  N  N  42.606   -5.435  43.890   3.723  -4.004  -0.430  HAI   NZA  43  
#   #
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
NZA  CAM  CAJ   SING  Y  N   1  
NZA  CAM  CAV   DOUB  Y  N   2  
NZA  CAM  HAM   SING  N  N   3  
NZA  CAJ  CAT   DOUB  Y  N   4  
NZA  CAJ  HAJ   SING  N  N   5  
NZA  CAT  CLAC  SING  N  N   6  
NZA  CAT  CAK   SING  Y  N   7  
NZA  CAK  CAN   DOUB  Y  N   8  
NZA  CAK  HAK   SING  N  N   9  
NZA  CAN  CAV   SING  Y  N  10  
NZA  CAN  HAN   SING  N  N  11  
NZA  CAV  CAQ   SING  N  N  12  
NZA  CAQ  NBB   SING  N  N  13  
NZA  CAQ  HAQ1  SING  N  N  14  
NZA  CAQ  HAQ2  SING  N  N  15  
NZA  NBB  CBA   SING  Y  N  16  
NZA  NBB  CAY   SING  Y  N  17  
NZA  CAY  CAS   SING  N  N  18  
NZA  CAY  CAX   DOUB  Y  N  19  
NZA  CAS  OAA   DOUB  N  N  20  
NZA  CAS  OAB   SING  N  N  21  
NZA  OAB  HOAB  SING  N  N  22  
NZA  CBA  CAO   SING  Y  N  23  
NZA  CBA  CAZ   DOUB  Y  N  24  
NZA  CAO  CAL   DOUB  Y  N  25  
NZA  CAO  HAO   SING  N  N  26  
NZA  CAL  CAU   SING  Y  N  27  
NZA  CAL  HAL   SING  N  N  28  
NZA  CAU  CLAD  SING  N  N  29  
NZA  CAU  CAP   DOUB  Y  N  30  
NZA  CAP  CAZ   SING  Y  N  31  
NZA  CAP  HAP   SING  N  N  32  
NZA  CAZ  CAX   SING  Y  N  33  
NZA  CAX  SAR   SING  N  N  34  
NZA  SAR  CAW   SING  N  N  35  
NZA  CAW  CAI   DOUB  Y  N  36  
NZA  CAW  CAH   SING  Y  N  37  
NZA  CAH  CAF   DOUB  Y  N  38  
NZA  CAH  HAH   SING  N  N  39  
NZA  CAF  CAE   SING  Y  N  40  
NZA  CAF  HAF   SING  N  N  41  
NZA  CAE  CAG   DOUB  Y  N  42  
NZA  CAE  HAE   SING  N  N  43  
NZA  CAG  CAI   SING  Y  N  44  
NZA  CAG  HAG   SING  N  N  45  
NZA  CAI  HAI   SING  N  N  46  
#   #
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
NZA  SMILES            ACDLabs               10.04  "Clc1ccc(cc1)Cn4c2ccc(Cl)cc2c(Sc3ccccc3)c4C(=O)O"  
NZA  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc4ccccc4"  
NZA  SMILES            CACTVS                3.341  "OC(=O)c1n(Cc2ccc(Cl)cc2)c3ccc(Cl)cc3c1Sc4ccccc4"  
NZA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)Sc2c3cc(ccc3n(c2C(=O)O)Cc4ccc(cc4)Cl)Cl"  
NZA  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)Sc2c3cc(ccc3n(c2C(=O)O)Cc4ccc(cc4)Cl)Cl"  
NZA  InChI             InChI                 1.03   "InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)"  
NZA  InChIKey          InChI                 1.03   VUPOTURDKDMIGQ-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
NZA  "SYSTEMATIC NAME"  ACDLabs               10.04  "5-chloro-1-(4-chlorobenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid"  
NZA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "5-chloro-1-[(4-chlorophenyl)methyl]-3-phenylsulfanyl-indole-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
NZA  "Create component"   2007-06-25  RCSB  
NZA  "Modify descriptor"  2011-06-04  RCSB  
NZA  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NZA
_pdbx_chem_comp_synonyms.name        NTZDPA
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
