data_BMS
# 
_chem_comp.id                                    BMS 
_chem_comp.name                                  
;4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL-7-CARBONYL)-AMINO]-BENZOIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H26 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-15 
_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                         ? 
_chem_comp.formula_weight                        450.528 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BMS 
_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        1DKF 
_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 
BMS C5   C5   C 0 1 Y N N -20.801 80.980 1.600  1.045  0.057  3.768  C5   BMS 1  
BMS C6   C6   C 0 1 Y N N -20.683 79.869 2.564  -0.295 0.414  3.875  C6   BMS 2  
BMS C7   C7   C 0 1 Y N N -21.231 78.549 2.279  -0.910 0.423  5.106  C7   BMS 3  
BMS C2   C2   C 0 1 Y N N -21.929 78.264 1.003  -0.187 0.074  6.250  C2   BMS 4  
BMS C3   C3   C 0 1 Y N N -22.059 79.396 0.014  1.159  -0.284 6.139  C3   BMS 5  
BMS C4   C4   C 0 1 Y N N -21.486 80.738 0.332  1.767  -0.297 4.904  C4   BMS 6  
BMS C1   C1   C 0 1 N N N -22.475 76.875 0.772  -0.843 0.083  7.570  C1   BMS 7  
BMS O1   O1   O 0 1 N N N -23.270 76.650 -0.267 -0.145 -0.253 8.672  O1   BMS 8  
BMS O2   O2   O 0 1 N N N -22.117 75.931 1.633  -2.014 0.396  7.665  O2   BMS 9  
BMS N1   N1   N 0 1 N N N -20.269 82.224 1.901  1.666  0.049  2.521  N1   BMS 10 
BMS C8   C8   C 0 1 N N N -18.921 82.476 2.178  0.963  -0.288 1.421  C8   BMS 11 
BMS C9   C9   C 0 1 Y N N -18.427 83.753 1.829  1.585  -0.180 0.085  C9   BMS 12 
BMS C10  C10  C 0 1 Y N N -19.296 84.765 1.225  0.864  -0.528 -1.054 C10  BMS 13 
BMS C11  C11  C 0 1 Y N N -18.730 86.116 0.855  1.444  -0.427 -2.310 C11  BMS 14 
BMS C12  C12  C 0 1 Y N N -17.233 86.405 1.121  2.741  0.021  -2.432 C12  BMS 15 
BMS C13  C13  C 0 1 Y N N -16.396 85.335 1.747  3.464  0.369  -1.296 C13  BMS 16 
BMS C14  C14  C 0 1 Y N N -16.971 84.060 2.088  2.900  0.271  -0.045 C14  BMS 17 
BMS O3   O3   O 0 1 N N N -18.128 81.623 2.708  -0.181 -0.682 1.529  O3   BMS 18 
BMS C15  C15  C 0 1 N N S -19.566 87.263 0.210  0.609  -0.825 -3.499 C15  BMS 19 
BMS C16  C16  C 0 1 N N N -18.937 88.365 -0.432 1.205  -0.263 -4.787 C16  BMS 20 
BMS C17  C17  C 0 1 N N N -17.447 88.484 -0.524 2.691  -0.639 -4.836 C17  BMS 21 
BMS C18  C18  C 0 1 N N N -16.667 87.819 0.718  3.427  0.163  -3.766 C18  BMS 22 
BMS C19  C19  C 0 1 N N N -16.814 88.788 1.926  4.864  -0.346 -3.651 C19  BMS 23 
BMS C20  C20  C 0 1 N N N -15.186 87.719 0.248  3.446  1.640  -4.168 C20  BMS 24 
BMS C21  C21  C 0 1 Y N N -20.964 87.299 0.213  -0.789 -0.291 -3.324 C21  BMS 25 
BMS C22  C22  C 0 1 Y N N -21.601 87.387 1.591  -1.003 1.081  -3.226 C22  BMS 26 
BMS N2   N2   N 0 1 Y N N -22.985 87.432 1.779  -2.205 1.582  -3.074 N2   BMS 27 
BMS C23  C23  C 0 1 Y N N -23.866 87.389 0.679  -3.283 0.795  -3.006 C23  BMS 28 
BMS C24  C24  C 0 1 Y N N -23.235 87.303 -0.804 -3.136 -0.611 -3.099 C24  BMS 29 
BMS C25  C25  C 0 1 Y N N -21.823 87.259 -0.988 -1.847 -1.153 -3.267 C25  BMS 30 
BMS C26  C26  C 0 1 Y N N -25.304 87.438 0.876  -4.569 1.337  -2.843 C26  BMS 31 
BMS C27  C27  C 0 1 Y N N -26.165 87.396 -0.348 -5.648 0.510  -2.777 C27  BMS 32 
BMS C28  C28  C 0 1 Y N N -25.549 87.313 -1.779 -5.501 -0.871 -2.868 C28  BMS 33 
BMS C29  C29  C 0 1 Y N N -24.063 87.265 -1.971 -4.271 -1.434 -3.026 C29  BMS 34 
BMS H6   H6   H 0 1 N N N -20.169 80.030 3.526  -0.853 0.684  2.990  H6   BMS 35 
BMS H7   H7   H 0 1 N N N -21.116 77.756 3.037  -1.951 0.701  5.187  H7   BMS 36 
BMS H3   H3   H 0 1 N N N -22.576 79.241 -0.947 1.721  -0.555 7.021  H3   BMS 37 
BMS H4   H4   H 0 1 N N N -21.570 81.570 -0.386 2.807  -0.574 4.818  H4   BMS 38 
BMS HXT  HXT  H 0 1 N N N -23.613 75.776 -0.412 -0.575 -0.247 9.538  HXT  BMS 39 
BMS H    H    H 0 1 N N N -20.916 83.011 1.920  2.603  0.286  2.443  H    BMS 40 
BMS H10  H10  H 0 1 N N N -20.356 84.514 1.052  -0.152 -0.878 -0.960 H10  BMS 41 
BMS H13  H13  H 0 1 N N N -15.325 85.490 1.963  4.481  0.719  -1.396 H13  BMS 42 
BMS H14  H14  H 0 1 N N N -16.296 83.318 2.547  3.470  0.542  0.831  H14  BMS 43 
BMS H15  H15  H 0 1 N N N -19.260 86.322 0.725  0.572  -1.913 -3.565 H15  BMS 44 
BMS H161 1H16 H 0 0 N N N -19.348 88.436 -1.465 1.101  0.821  -4.797 H161 BMS 45 
BMS H162 2H16 H 0 0 N N N -19.324 89.298 0.038  0.690  -0.690 -5.648 H162 BMS 46 
BMS H171 1H17 H 0 0 N N N -17.077 88.066 -1.489 3.098  -0.401 -5.819 H171 BMS 47 
BMS H172 2H17 H 0 0 N N N -17.144 89.549 -0.653 2.806  -1.705 -4.640 H172 BMS 48 
BMS H191 1H19 H 0 0 N N N -16.413 89.788 1.640  5.396  0.230  -2.895 H191 BMS 49 
BMS H192 2H19 H 0 0 N N N -17.862 88.842 2.301  4.855  -1.398 -3.365 H192 BMS 50 
BMS H193 3H19 H 0 0 N N N -16.337 88.388 2.851  5.367  -0.236 -4.612 H193 BMS 51 
BMS H201 1H20 H 0 0 N N N -14.785 88.719 -0.037 3.979  2.215  -3.411 H201 BMS 52 
BMS H202 2H20 H 0 0 N N N -14.545 87.224 1.014  3.950  1.748  -5.128 H202 BMS 53 
BMS H203 3H20 H 0 0 N N N -15.066 86.979 -0.577 2.424  2.007  -4.251 H203 BMS 54 
BMS H22  H22  H 0 1 N N N -21.014 87.420 2.524  -0.157 1.750  -3.277 H22  BMS 55 
BMS H25  H25  H 0 1 N N N -21.414 87.197 -2.010 -1.699 -2.219 -3.346 H25  BMS 56 
BMS H26  H26  H 0 1 N N N -25.718 87.503 1.896  -4.701 2.407  -2.770 H26  BMS 57 
BMS H27  H27  H 0 1 N N N -27.256 87.426 -0.195 -6.634 0.932  -2.652 H27  BMS 58 
BMS H28  H28  H 0 1 N N N -26.182 87.287 -2.681 -6.373 -1.505 -2.812 H28  BMS 59 
BMS H29  H29  H 0 1 N N N -23.583 87.202 -2.962 -4.169 -2.507 -3.096 H29  BMS 60 
# 
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 
BMS C5  C6   DOUB Y N 1  
BMS C5  C4   SING Y N 2  
BMS C5  N1   SING N N 3  
BMS C6  C7   SING Y N 4  
BMS C6  H6   SING N N 5  
BMS C7  C2   DOUB Y N 6  
BMS C7  H7   SING N N 7  
BMS C2  C3   SING Y N 8  
BMS C2  C1   SING N N 9  
BMS C3  C4   DOUB Y N 10 
BMS C3  H3   SING N N 11 
BMS C4  H4   SING N N 12 
BMS C1  O1   SING N N 13 
BMS C1  O2   DOUB N N 14 
BMS O1  HXT  SING N N 15 
BMS N1  C8   SING N N 16 
BMS N1  H    SING N N 17 
BMS C8  C9   SING N N 18 
BMS C8  O3   DOUB N N 19 
BMS C9  C10  DOUB Y N 20 
BMS C9  C14  SING Y N 21 
BMS C10 C11  SING Y N 22 
BMS C10 H10  SING N N 23 
BMS C11 C12  DOUB Y N 24 
BMS C11 C15  SING N N 25 
BMS C12 C13  SING Y N 26 
BMS C12 C18  SING N N 27 
BMS C13 C14  DOUB Y N 28 
BMS C13 H13  SING N N 29 
BMS C14 H14  SING N N 30 
BMS C15 C16  SING N N 31 
BMS C15 C21  SING N N 32 
BMS C15 H15  SING N N 33 
BMS C16 C17  SING N N 34 
BMS C16 H161 SING N N 35 
BMS C16 H162 SING N N 36 
BMS C17 C18  SING N N 37 
BMS C17 H171 SING N N 38 
BMS C17 H172 SING N N 39 
BMS C18 C19  SING N N 40 
BMS C18 C20  SING N N 41 
BMS C19 H191 SING N N 42 
BMS C19 H192 SING N N 43 
BMS C19 H193 SING N N 44 
BMS C20 H201 SING N N 45 
BMS C20 H202 SING N N 46 
BMS C20 H203 SING N N 47 
BMS C21 C22  DOUB Y N 48 
BMS C21 C25  SING Y N 49 
BMS C22 N2   SING Y N 50 
BMS C22 H22  SING N N 51 
BMS N2  C23  DOUB Y N 52 
BMS C23 C24  SING Y N 53 
BMS C23 C26  SING Y N 54 
BMS C24 C25  DOUB Y N 55 
BMS C24 C29  SING Y N 56 
BMS C25 H25  SING N N 57 
BMS C26 C27  DOUB Y N 58 
BMS C26 H26  SING N N 59 
BMS C27 C28  SING Y N 60 
BMS C27 H27  SING N N 61 
BMS C28 C29  DOUB Y N 62 
BMS C28 H28  SING N N 63 
BMS C29 H29  SING N N 64 
# 
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 
BMS SMILES           ACDLabs              10.04 O=C(O)c1ccc(cc1)NC(=O)c2ccc5c(c2)C(c3cc4ccccc4nc3)CCC5(C)C                                                                                                                                 
BMS InChI            InChI                1.02b InChI=1/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)/f/h31,33H 
BMS InChIKey         InChI                1.02b WBEIHCAWTAWTBK-PINXXQJSCT                                                                                                                                                                  
BMS SMILES_CANONICAL CACTVS               3.341 CC1(C)CC[C@H](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O                                                                                                                             
BMS SMILES           CACTVS               3.341 CC1(C)CC[CH](c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(O)=O                                                                                                                              
BMS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc5ccccc5nc4)C                                                                                                                                 
BMS SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc5ccccc5nc4)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 
BMS "SYSTEMATIC NAME" ACDLabs              10.04 "4-({[(8S)-5,5-dimethyl-8-quinolin-3-yl-5,6,7,8-tetrahydronaphthalen-2-yl]carbonyl}amino)benzoic acid" 
BMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(5,5-dimethyl-8-quinolin-3-yl-7,8-dihydro-6H-naphthalen-2-yl)carbonylamino]benzoic acid"           
# 
