data_1AU
#

_chem_comp.id                                   1AU
_chem_comp.name                                 "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H25 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-naphthalen-1-yl-urea"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2008-11-05
_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                       399.488
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1AU
_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       3F3T
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
1AU  CBB   CBB   C  0  1  Y  N  N  -11.955  39.461  -3.958   4.514  -0.473   0.010  CBB   1AU   1  
1AU  CAO   CAO   C  0  1  Y  N  N  -12.454  40.485  -3.145   4.512  -1.754  -0.563  CAO   1AU   2  
1AU  CAG   CAG   C  0  1  Y  N  N  -13.790  40.498  -2.721   5.691  -2.331  -0.927  CAG   1AU   3  
1AU  CAF   CAF   C  0  1  Y  N  N  -14.646  39.470  -3.111   6.902  -1.667  -0.740  CAF   1AU   4  
1AU  CAM   CAM   C  0  1  Y  N  N  -14.157  38.437  -3.922   6.941  -0.424  -0.188  CAM   1AU   5  
1AU  CBA   CBA   C  0  1  Y  N  N  -12.823  38.428  -4.345   5.744   0.203   0.200  CBA   1AU   6  
1AU  CAN   CAN   C  0  1  Y  N  N  -12.365  37.395  -5.152   5.747   1.486   0.773  CAN   1AU   7  
1AU  CAI   CAI   C  0  1  Y  N  N  -11.044  37.389  -5.581   4.573   2.070   1.140  CAI   1AU   8  
1AU  CAL   CAL   C  0  1  Y  N  N  -10.174  38.413  -5.202   3.358   1.416   0.958  CAL   1AU   9  
1AU  CAX   CAX   C  0  1  Y  N  N  -10.617  39.467  -4.401   3.312   0.159   0.394  CAX   1AU  10  
1AU  NAS   NAS   N  0  1  N  N  N   -9.780  40.452  -4.015   2.088  -0.489   0.216  NAS   1AU  11  
1AU  CAU   CAU   C  0  1  N  N  N   -8.531  40.702  -4.463   0.954   0.232   0.106  CAU   1AU  12  
1AU  OAE   OAE   O  0  1  N  N  N   -7.970  40.051  -5.355   1.007   1.446   0.060  OAE   1AU  13  
1AU  NAT   NAT   N  0  1  N  N  N   -7.930  41.751  -3.897  -0.239  -0.393   0.048  NAT   1AU  14  
1AU  CAZ   CAZ   C  0  1  Y  N  N   -6.656  42.079  -4.228  -1.412   0.352  -0.065  CAZ   1AU  15  
1AU  CAQ   CAQ   C  0  1  Y  N  N   -6.059  42.200  -5.427  -1.501   1.709  -0.133  CAQ   1AU  16  
1AU  CAY   CAY   C  0  1  Y  N  N   -4.780  42.492  -5.134  -2.853   2.045  -0.240  CAY   1AU  17  
1AU  CBD   CBD   C  0  1  N  N  N   -3.584  42.753  -6.116  -3.407   3.443  -0.342  CBD   1AU  18  
1AU  CAB   CAB   C  0  1  N  N  N   -2.891  41.416  -6.444  -4.912   3.416  -0.067  CAB   1AU  19  
1AU  CAC   CAC   C  0  1  N  N  N   -4.033  43.443  -7.421  -2.717   4.341   0.687  CAC   1AU  20  
1AU  CAA   CAA   C  0  1  N  N  N   -2.565  43.661  -5.420  -3.155   3.991  -1.748  CAA   1AU  21  
1AU  NAR   NAR   N  0  1  Y  N  N   -4.643  42.521  -3.809  -3.557   0.942  -0.237  NAR   1AU  22  
1AU  NBC   NBC   N  0  1  Y  N  N   -5.731  42.264  -3.284  -2.677  -0.144  -0.134  NBC   1AU  23  
1AU  CAW   CAW   C  0  1  Y  N  N   -5.965  42.221  -1.965  -3.037  -1.498  -0.104  CAW   1AU  24  
1AU  CAP   CAP   C  0  1  Y  N  N   -5.760  41.063  -1.188  -4.215  -1.890   0.516  CAP   1AU  25  
1AU  CAK   CAK   C  0  1  Y  N  N   -6.436  43.387  -1.370  -2.217  -2.448  -0.699  CAK   1AU  26  
1AU  CAH   CAH   C  0  1  Y  N  N   -6.706  43.416   0.000  -2.571  -3.783  -0.670  CAH   1AU  27  
1AU  CAJ   CAJ   C  0  1  Y  N  N   -6.497  42.279   0.781  -3.740  -4.178  -0.049  CAJ   1AU  28  
1AU  CAV   CAV   C  0  1  Y  N  N   -6.024  41.091   0.208  -4.567  -3.232   0.544  CAV   1AU  29  
1AU  NAD   NAD   N  0  1  N  N  N   -5.838  40.022   1.024  -5.752  -3.631   1.166  NAD   1AU  30  
1AU  HAO   HAO   H  0  1  N  N  N  -11.795  41.283  -2.837   3.581  -2.280  -0.714  HAO   1AU  31  
1AU  HAG   HAG   H  0  1  N  N  N  -14.154  41.300  -2.096   5.687  -3.317  -1.367  HAG   1AU  32  
1AU  HAF   HAF   H  0  1  N  N  N  -15.678  39.469  -2.791   7.823  -2.146  -1.038  HAF   1AU  33  
1AU  HAM   HAM   H  0  1  N  N  N  -14.818  37.638  -4.224   7.887   0.078  -0.048  HAM   1AU  34  
1AU  HAN   HAN   H  0  1  N  N  N  -13.034  36.599  -5.445   6.680   2.009   0.923  HAN   1AU  35  
1AU  HAI   HAI   H  0  1  N  N  N  -10.688  36.588  -6.211   4.584   3.056   1.579  HAI   1AU  36  
1AU  HAL   HAL   H  0  1  N  N  N   -9.146  38.389  -5.532   2.441   1.900   1.258  HAL   1AU  37  
1AU  HNAS  HNAS  H  0  0  N  N  N  -10.127  41.072  -3.312   2.053  -1.457   0.171  HNAS  1AU  38  
1AU  HNAT  HNAT  H  0  0  N  N  N   -8.424  42.300  -3.223  -0.281  -1.362   0.085  HNAT  1AU  39  
1AU  HAQ   HAQ   H  0  1  N  N  N   -6.506  42.088  -6.404  -0.673   2.402  -0.108  HAQ   1AU  40  
1AU  HAB   HAB   H  0  1  N  N  N   -2.726  41.345  -7.529  -5.092   3.026   0.934  HAB   1AU  41  
1AU  HABA  HABA  H  0  0  N  N  N   -1.924  41.367  -5.922  -5.313   4.427  -0.141  HABA  1AU  42  
1AU  HABB  HABB  H  0  0  N  N  N   -3.529  40.582  -6.115  -5.404   2.776  -0.800  HABB  1AU  43  
1AU  HAC   HAC   H  0  1  N  N  N   -4.140  44.524  -7.247  -1.645   4.360   0.492  HAC   1AU  44  
1AU  HACA  HACA  H  0  0  N  N  N   -3.280  43.271  -8.204  -3.118   5.352   0.613  HACA  1AU  45  
1AU  HACB  HACB  H  0  0  N  N  N   -4.999  43.026  -7.742  -2.897   3.951   1.689  HACB  1AU  46  
1AU  HAA   HAA   H  0  1  N  N  N   -1.736  43.879  -6.109  -3.646   3.351  -2.480  HAA   1AU  47  
1AU  HAAA  HAAA  H  0  0  N  N  N   -3.053  44.602  -5.126  -3.556   5.002  -1.821  HAAA  1AU  48  
1AU  HAAB  HAAB  H  0  0  N  N  N   -2.174  43.155  -4.525  -2.083   4.010  -1.943  HAAB  1AU  49  
1AU  HAP   HAP   H  0  1  N  N  N   -5.403  40.156  -1.653  -4.856  -1.152   0.976  HAP   1AU  50  
1AU  HAK   HAK   H  0  1  N  N  N   -6.593  44.272  -1.969  -1.303  -2.142  -1.186  HAK   1AU  51  
1AU  HAH   HAH   H  0  1  N  N  N   -7.078  44.322   0.456  -1.932  -4.520  -1.134  HAH   1AU  52  
1AU  HAJ   HAJ   H  0  1  N  N  N   -6.702  42.315   1.841  -4.013  -5.223  -0.027  HAJ   1AU  53  
1AU  HNAD  HNAD  H  0  0  N  N  N   -5.792  39.187   0.475  -6.329  -2.969   1.579  HNAD  1AU  54  
1AU  HNAA  HNAA  H  0  0  N  N  N   -4.984  40.135   1.531  -5.998  -4.569   1.185  HNAA  1AU  55  
#   #
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
1AU  CAX  CBB   DOUB  Y  N   1  
1AU  CBA  CBB   SING  Y  N   2  
1AU  CBB  CAO   SING  Y  N   3  
1AU  CAO  CAG   DOUB  Y  N   4  
1AU  CAO  HAO   SING  N  N   5  
1AU  CAF  CAG   SING  Y  N   6  
1AU  CAG  HAG   SING  N  N   7  
1AU  CAM  CAF   DOUB  Y  N   8  
1AU  CAF  HAF   SING  N  N   9  
1AU  CBA  CAM   SING  Y  N  10  
1AU  CAM  HAM   SING  N  N  11  
1AU  CAN  CBA   DOUB  Y  N  12  
1AU  CAI  CAN   SING  Y  N  13  
1AU  CAN  HAN   SING  N  N  14  
1AU  CAI  CAL   DOUB  Y  N  15  
1AU  CAI  HAI   SING  N  N  16  
1AU  CAL  CAX   SING  Y  N  17  
1AU  CAL  HAL   SING  N  N  18  
1AU  CAX  NAS   SING  N  N  19  
1AU  CAU  NAS   SING  N  N  20  
1AU  NAS  HNAS  SING  N  N  21  
1AU  OAE  CAU   DOUB  N  N  22  
1AU  CAU  NAT   SING  N  N  23  
1AU  CAZ  NAT   SING  N  N  24  
1AU  NAT  HNAT  SING  N  N  25  
1AU  CAQ  CAZ   DOUB  Y  N  26  
1AU  CAZ  NBC   SING  Y  N  27  
1AU  CAQ  CAY   SING  Y  N  28  
1AU  CAQ  HAQ   SING  N  N  29  
1AU  CBD  CAY   SING  N  N  30  
1AU  CAY  NAR   DOUB  Y  N  31  
1AU  CAC  CBD   SING  N  N  32  
1AU  CAB  CBD   SING  N  N  33  
1AU  CBD  CAA   SING  N  N  34  
1AU  CAB  HAB   SING  N  N  35  
1AU  CAB  HABA  SING  N  N  36  
1AU  CAB  HABB  SING  N  N  37  
1AU  CAC  HAC   SING  N  N  38  
1AU  CAC  HACA  SING  N  N  39  
1AU  CAC  HACB  SING  N  N  40  
1AU  CAA  HAA   SING  N  N  41  
1AU  CAA  HAAA  SING  N  N  42  
1AU  CAA  HAAB  SING  N  N  43  
1AU  NAR  NBC   SING  Y  N  44  
1AU  NBC  CAW   SING  Y  N  45  
1AU  CAW  CAK   DOUB  Y  N  46  
1AU  CAW  CAP   SING  Y  N  47  
1AU  CAP  CAV   DOUB  Y  N  48  
1AU  CAP  HAP   SING  N  N  49  
1AU  CAK  CAH   SING  Y  N  50  
1AU  CAK  HAK   SING  N  N  51  
1AU  CAH  CAJ   DOUB  Y  N  52  
1AU  CAH  HAH   SING  N  N  53  
1AU  CAV  CAJ   SING  Y  N  54  
1AU  CAJ  HAJ   SING  N  N  55  
1AU  CAV  NAD   SING  N  N  56  
1AU  NAD  HNAD  SING  N  N  57  
1AU  NAD  HNAA  SING  N  N  58  
#   #
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
1AU  SMILES            ACDLabs               10.04  "O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C"  
1AU  SMILES_CANONICAL  CACTVS                3.341  "CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4"  
1AU  SMILES            CACTVS                3.341  "CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4"  
1AU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3cccc4c3cccc4"  
1AU  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3cccc4c3cccc4"  
1AU  InChI             InChI                 1.03   "InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)"  
1AU  InChIKey          InChI                 1.03   HJWMLCDGRWWLAQ-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
1AU  "SYSTEMATIC NAME"  ACDLabs               10.04  "1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea"  
1AU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-[2-(3-aminophenyl)-5-tert-butyl-pyrazol-3-yl]-1-naphthalen-1-yl-urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1AU  "Create component"      2008-11-05  PDBJ  
1AU  "Modify aromatic_flag"  2011-06-04  RCSB  
1AU  "Modify descriptor"     2011-06-04  RCSB  
1AU  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     1AU
_pdbx_chem_comp_synonyms.name        "1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-naphthalen-1-yl-urea"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
