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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h25,28H 
961 InChIKey         InChI                1.02b AANFHDFOMFRLLR-YYAIOWFZDI                                                                                                                                                         
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                                                                                                                             
# 
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"      
# 
