data_961
#

_chem_comp.id                                   961
_chem_comp.name                                 "3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H26 F N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BMS961
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                        395
_chem_comp.formula_weight                       399.455
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    961
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       4LBD
_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
961  C1    C1    C  0  1  Y  N  N  37.369  16.524  86.355   0.348  -1.343   3.506  C1    961   1  
961  C2    C2    C  0  1  Y  N  N  36.452  17.446  86.809   0.841  -0.790   4.668  C2    961   2  
961  C3    C3    C  0  1  Y  N  N  35.562  17.093  87.838   0.600   0.556   4.955  C3    961   3  
961  C4    C4    C  0  1  Y  N  N  35.638  15.855  88.393  -0.135   1.338   4.060  C4    961   4  
961  C5    C5    C  0  1  Y  N  N  36.514  14.934  87.906  -0.620   0.781   2.898  C5    961   5  
961  C6    C6    C  0  1  Y  N  N  37.368  15.241  86.868  -0.379  -0.558   2.614  C6    961   6  
961  C7    C7    C  0  1  N  N  N  34.534  17.989  88.299   1.121   1.151   6.200  C7    961   7  
961  C8    C8    C  0  1  Y  N  N  41.176  13.162  82.903  -1.218   0.231  -2.254  C8    961   8  
961  C9    C9    C  0  1  Y  N  N  40.774  13.627  84.175  -1.301  -0.929  -1.513  C9    961   9  
961  C10   C10   C  0  1  Y  N  N  41.490  14.667  84.714  -0.366  -1.930  -1.700  C10   961  10  
961  C11   C11   C  0  1  Y  N  N  42.669  15.109  84.138   0.643  -1.761  -2.623  C11   961  11  
961  C12   C12   C  0  1  Y  N  N  43.107  14.677  82.885   0.729  -0.592  -3.370  C12   961  12  
961  C13   C13   C  0  1  N  N  N  44.382  15.370  82.341   1.863  -0.472  -4.354  C13   961  13  
961  C14   C14   C  0  1  N  N  N  44.544  14.954  80.852   1.577   0.634  -5.368  C14   961  14  
961  C15   C15   C  0  1  N  N  N  44.220  13.452  80.543   1.197   1.906  -4.601  C15   961  15  
961  C16   C16   C  0  1  N  N  N  42.701  13.111  80.772  -0.174   1.692  -3.964  C16   961  16  
961  C17   C17   C  0  1  Y  N  N  42.310  13.668  82.204  -0.202   0.403  -3.186  C17   961  17  
961  C18   C18   C  0  1  N  N  N  41.831  13.721  79.596  -0.479   2.857  -3.020  C18   961  18  
961  C19   C19   C  0  1  N  N  N  42.551  11.548  80.655  -1.238   1.641  -5.063  C19   961  19  
961  C20   C20   C  0  1  N  N  N  44.275  16.954  82.405   2.033  -1.801  -5.093  C20   961  20  
961  C21   C21   C  0  1  N  N  N  45.591  14.831  83.115   3.153  -0.144  -3.600  C21   961  21  
961  C22   C22   C  0  1  N  N  S  39.717  13.025  85.093  -2.406  -1.104  -0.504  C22   961  22  
961  C23   C23   C  0  1  N  N  N  38.469  13.982  85.218  -1.952  -0.581   0.833  C23   961  23  
961  N6    N6    N  0  1  N  N  N  38.204  14.287  86.474  -0.873  -1.119   1.436  N6    961  24  
961  F1    F1    F  0  1  N  N  N  38.382  16.910  85.556   0.579  -2.644   3.227  F1    961  25  
961  O22   O22   O  0  1  N  N  N  39.282  11.776  84.741  -3.561  -0.378  -0.932  O22   961  26  
961  O23   O23   O  0  1  N  N  N  37.810  14.422  84.280  -2.557   0.322   1.369  O23   961  27  
961  O71   O71   O  0  1  N  N  N  34.604  19.142  87.847   0.911   2.322   6.448  O71   961  28  
961  O72   O72   O  0  1  N  N  N  33.574  17.615  89.005   1.830   0.396   7.062  O72   961  29  
961  H2    H2    H  0  1  N  N  N  36.430  18.451  86.355   1.408  -1.396   5.358  H2    961  30  
961  H4    H4    H  0  1  N  N  N  34.985  15.596  89.243  -0.322   2.379   4.279  H4    961  31  
961  H5    H5    H  0  1  N  N  N  36.532  13.927  88.357  -1.188   1.385   2.207  H5    961  32  
961  H8    H8    H  0  1  N  N  N  40.575  12.365  82.432  -1.948   1.013  -2.108  H8    961  33  
961  H10   H10   H  0  1  N  N  N  41.111  15.156  85.626  -0.427  -2.842  -1.124  H10   961  34  
961  H11   H11   H  0  1  N  N  N  43.283  15.833  84.699   1.374  -2.544  -2.767  H11   961  35  
961  H141  1H14  H  0  0  N  N  N  43.935  15.621  80.198   2.467   0.820  -5.969  H141  961  36  
961  H142  2H14  H  0  0  N  N  N  45.567  15.208  80.490   0.753   0.335  -6.015  H142  961  37  
961  H151  1H15  H  0  0  N  N  N  44.544  13.173  79.513   1.936   2.101  -3.824  H151  961  38  
961  H152  2H15  H  0  0  N  N  N  44.879  12.768  81.128   1.155   2.751  -5.288  H152  961  39  
961  H181  1H18  H  0  0  N  N  N  40.754  13.479  79.758  -1.458   2.708  -2.564  H181  961  40  
961  H182  2H18  H  0  0  N  N  N  42.001  14.816  79.473   0.281   2.903  -2.241  H182  961  41  
961  H183  3H18  H  0  0  N  N  N  42.188  13.388  78.593  -0.479   3.791  -3.583  H183  961  42  
961  H191  1H19  H  0  0  N  N  N  41.474  11.306  80.817  -2.218   1.489  -4.612  H191  961  43  
961  H192  2H19  H  0  0  N  N  N  42.949  11.141  79.696  -1.234   2.580  -5.616  H192  961  44  
961  H193  3H19  H  0  0  N  N  N  43.231  10.991  81.341  -1.018   0.818  -5.743  H193  961  45  
961  H201  1H20  H  0  0  N  N  N  45.192  17.452  82.013   2.247  -2.591  -4.373  H201  961  46  
961  H202  2H20  H  0  0  N  N  N  43.361  17.318  81.879   1.116  -2.037  -5.631  H202  961  47  
961  H203  3H20  H  0  0  N  N  N  44.035  17.301  83.437   2.859  -1.720  -5.800  H203  961  48  
961  H211  1H21  H  0  0  N  N  N  46.508  15.329  82.723   3.365  -0.936  -2.882  H211  961  49  
961  H212  2H21  H  0  0  N  N  N  45.479  14.943  84.218   3.978  -0.065  -4.309  H212  961  50  
961  H213  3H21  H  0  0  N  N  N  45.660  13.718  83.082   3.036   0.801  -3.073  H213  961  51  
961  H22   H22   H  0  1  N  N  N  40.238  12.913  86.072  -2.654  -2.162  -0.416  H22   961  52  
961  HN6   HN6   H  0  1  N  N  N  38.681  13.744  87.194  -0.439  -1.897   1.050  HN6   961  53  
961  HO22  2HO2  H  0  0  N  N  N  38.623  11.400  85.313  -3.299   0.549  -0.996  HO22  961  54  
961  HO27  7HO2  H  0  0  N  N  N  32.895  18.206  89.309   2.172   0.786   7.879  HO27  961  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
961  C1   C2    DOUB  Y  N   1  
961  C1   C6    SING  Y  N   2  
961  C1   F1    SING  N  N   3  
961  C2   C3    SING  Y  N   4  
961  C2   H2    SING  N  N   5  
961  C3   C4    DOUB  Y  N   6  
961  C3   C7    SING  N  N   7  
961  C4   C5    SING  Y  N   8  
961  C4   H4    SING  N  N   9  
961  C5   C6    DOUB  Y  N  10  
961  C5   H5    SING  N  N  11  
961  C6   N6    SING  N  N  12  
961  C7   O71   DOUB  N  N  13  
961  C7   O72   SING  N  N  14  
961  C8   C9    DOUB  Y  N  15  
961  C8   C17   SING  Y  N  16  
961  C8   H8    SING  N  N  17  
961  C9   C10   SING  Y  N  18  
961  C9   C22   SING  N  N  19  
961  C10  C11   DOUB  Y  N  20  
961  C10  H10   SING  N  N  21  
961  C11  C12   SING  Y  N  22  
961  C11  H11   SING  N  N  23  
961  C12  C13   SING  N  N  24  
961  C12  C17   DOUB  Y  N  25  
961  C13  C14   SING  N  N  26  
961  C13  C20   SING  N  N  27  
961  C13  C21   SING  N  N  28  
961  C14  C15   SING  N  N  29  
961  C14  H141  SING  N  N  30  
961  C14  H142  SING  N  N  31  
961  C15  C16   SING  N  N  32  
961  C15  H151  SING  N  N  33  
961  C15  H152  SING  N  N  34  
961  C16  C17   SING  N  N  35  
961  C16  C18   SING  N  N  36  
961  C16  C19   SING  N  N  37  
961  C18  H181  SING  N  N  38  
961  C18  H182  SING  N  N  39  
961  C18  H183  SING  N  N  40  
961  C19  H191  SING  N  N  41  
961  C19  H192  SING  N  N  42  
961  C19  H193  SING  N  N  43  
961  C20  H201  SING  N  N  44  
961  C20  H202  SING  N  N  45  
961  C20  H203  SING  N  N  46  
961  C21  H211  SING  N  N  47  
961  C21  H212  SING  N  N  48  
961  C21  H213  SING  N  N  49  
961  C22  C23   SING  N  N  50  
961  C22  O22   SING  N  N  51  
961  C22  H22   SING  N  N  52  
961  C23  N6    SING  N  N  53  
961  C23  O23   DOUB  N  N  54  
961  N6   HN6   SING  N  N  55  
961  O22  HO22  SING  N  N  56  
961  O72  HO27  SING  N  N  57  
#   #
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
961  SMILES            ACDLabs               10.04  "O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)C(CCC3(C)C)(C)C"  
961  SMILES_CANONICAL  CACTVS                3.341  "CC1(C)CCC(C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F)C(O)=O"  
961  SMILES            CACTVS                3.341  "CC1(C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3ccc(cc3F)C(O)=O"  
961  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC1(CCC(c2c1ccc(c2)[C@@H](C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C"  
961  SMILES            "OpenEye OEToolkits"  1.5.0  "CC1(CCC(c2c1ccc(c2)C(C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C"  
961  InChI             InChI                 1.03   "InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1"  
961  InChIKey          InChI                 1.03   AANFHDFOMFRLLR-IBGZPJMESA-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
961  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-fluoro-4-{[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino}benzoic acid"  
961  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-fluoro-4-[[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanoyl]amino]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
961  "Create component"   1999-07-08  RCSB  
961  "Modify descriptor"  2011-06-04  RCSB  
961  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     961
_pdbx_chem_comp_synonyms.name        BMS961
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
