data_BM6
# 
_chem_comp.id                                    BM6 
_chem_comp.name                                  "4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BMS649 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2002-09-27 
_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                        379.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BM6 
_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        1MVC 
_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 
BM6 O1   O1   O 0  1 N N N 52.199 42.000 24.647 5.531  2.668  1.067  O1   BM6 1  
BM6 O2   O2   O -1 1 N N N 50.752 42.509 26.230 5.821  2.362  -1.105 O2   BM6 2  
BM6 O3   O3   O 0  1 N N N 50.545 35.747 27.921 1.114  -2.690 -1.085 O3   BM6 3  
BM6 O4   O4   O 0  1 N N N 48.711 36.188 26.771 0.807  -2.368 1.206  O4   BM6 4  
BM6 C1   C1   C 0  1 N N N 51.455 41.661 25.519 5.197  2.093  -0.024 C1   BM6 5  
BM6 C2   C2   C 0  1 Y N N 51.211 40.251 25.859 4.090  1.118  -0.034 C2   BM6 6  
BM6 C3   C3   C 0  1 Y N N 51.561 39.295 24.913 3.404  0.822  1.147  C3   BM6 7  
BM6 C4   C4   C 0  1 Y N N 51.303 37.940 25.196 2.370  -0.090 1.130  C4   BM6 8  
BM6 C5   C5   C 0  1 Y N N 50.641 37.538 26.373 2.010  -0.711 -0.053 C5   BM6 9  
BM6 C6   C6   C 0  1 Y N N 50.395 38.508 27.370 2.687  -0.426 -1.226 C6   BM6 10 
BM6 C7   C7   C 0  1 Y N N 50.645 39.869 27.092 3.721  0.487  -1.225 C7   BM6 11 
BM6 C8   C8   C 0  1 N N N 50.130 36.139 26.651 0.878  -1.706 -0.064 C8   BM6 12 
BM6 C9   C9   C 0  1 Y N N 50.574 35.089 25.653 -0.421 -0.993 -0.337 C9   BM6 13 
BM6 C10  C10  C 0  1 Y N N 51.624 34.193 25.979 -0.865 -0.835 -1.636 C10  BM6 14 
BM6 C11  C11  C 0  1 Y N N 51.953 33.150 25.086 -2.054 -0.179 -1.879 C11  BM6 15 
BM6 C12  C12  C 0  1 Y N N 51.305 33.020 23.846 -2.810 0.324  -0.826 C12  BM6 16 
BM6 C13  C13  C 0  1 Y N N 50.343 34.006 23.454 -2.368 0.164  0.467  C13  BM6 17 
BM6 C14  C14  C 0  1 Y N N 49.958 34.981 24.401 -1.170 -0.495 0.709  C14  BM6 18 
BM6 C15  C15  C 0  1 N N N 49.662 34.018 22.093 -3.138 0.678  1.656  C15  BM6 19 
BM6 C16  C16  C 0  1 N N N 50.285 33.028 21.090 -4.164 1.723  1.220  C16  BM6 20 
BM6 C17  C17  C 0  1 N N N 50.846 31.736 21.670 -4.990 1.139  0.068  C17  BM6 21 
BM6 C18  C18  C 0  1 N N N 51.660 31.838 22.951 -4.093 1.037  -1.164 C18  BM6 22 
BM6 C19  C19  C 0  1 N N N 49.531 35.089 28.630 1.747  -3.795 -0.397 C19  BM6 23 
BM6 C20  C20  C 0  1 N N N 48.275 35.289 27.778 1.016  -3.775 0.969  C20  BM6 24 
BM6 C21  C21  C 0  1 N N N 49.798 35.371 21.388 -2.165 1.311  2.652  C21  BM6 25 
BM6 C22  C22  C 0  1 N N N 48.148 33.752 22.302 -3.862 -0.489 2.330  C22  BM6 26 
BM6 C23  C23  C 0  1 N N N 51.357 30.512 23.673 -4.828 0.262  -2.260 C23  BM6 27 
BM6 C24  C24  C 0  1 N N N 53.169 31.913 22.600 -3.771 2.444  -1.671 C24  BM6 28 
BM6 H3   H3   H 0  1 N N N 52.031 39.603 23.964 3.684  1.306  2.071  H3   BM6 29 
BM6 H4   H4   H 0  1 N N N 51.629 37.172 24.475 1.840  -0.321 2.042  H4   BM6 30 
BM6 H6   H6   H 0  1 N N N 50.011 38.205 28.358 2.401  -0.915 -2.145 H6   BM6 31 
BM6 H7   H7   H 0  1 N N N 50.397 40.638 27.842 4.246  0.712  -2.141 H7   BM6 32 
BM6 H10  H10  H 0  1 N N N 52.183 34.307 26.923 -0.284 -1.224 -2.459 H10  BM6 33 
BM6 H11  H11  H 0  1 N N N 52.733 32.421 25.363 -2.400 -0.055 -2.894 H11  BM6 34 
BM6 H14  H14  H 0  1 N N N 49.146 35.685 24.153 -0.822 -0.619 1.724  H14  BM6 35 
BM6 H161 1H16 H 0  0 N N N 51.073 33.544 20.493 -3.650 2.623  0.884  H161 BM6 36 
BM6 H162 2H16 H 0  0 N N N 49.546 32.790 20.289 -4.820 1.964  2.057  H162 BM6 37 
BM6 H171 1H17 H 0  0 N N N 51.448 31.213 20.891 -5.835 1.793  -0.146 H171 BM6 38 
BM6 H172 2H17 H 0  0 N N N 50.016 31.007 21.818 -5.352 0.148  0.342  H172 BM6 39 
BM6 H191 1H19 H 0  0 N N N 49.422 35.427 29.687 2.815  -3.616 -0.271 H191 BM6 40 
BM6 H192 2H19 H 0  0 N N N 49.758 34.022 28.863 1.569  -4.734 -0.921 H192 BM6 41 
BM6 H201 1H20 H 0  0 N N N 47.819 34.347 27.394 1.644  -4.208 1.748  H201 BM6 42 
BM6 H202 2H20 H 0  0 N N N 47.377 35.627 28.346 0.063  -4.300 0.904  H202 BM6 43 
BM6 H211 1H21 H 0  0 N N N 50.867 35.677 21.306 -2.716 1.666  3.523  H211 BM6 44 
BM6 H212 2H21 H 0  0 N N N 49.299 35.380 20.391 -1.431 0.568  2.965  H212 BM6 45 
BM6 H213 3H21 H 0  0 N N N 49.425 36.201 22.033 -1.654 2.149  2.179  H213 BM6 46 
BM6 H221 1H22 H 0  0 N N N 47.682 34.466 23.021 -4.564 -0.937 1.625  H221 BM6 47 
BM6 H222 2H22 H 0  0 N N N 47.649 33.761 21.305 -3.133 -1.238 2.642  H222 BM6 48 
BM6 H223 3H22 H 0  0 N N N 47.952 32.814 22.872 -4.405 -0.125 3.202  H223 BM6 49 
BM6 H231 1H23 H 0  0 N N N 50.301 30.463 24.027 -4.194 0.195  -3.144 H231 BM6 50 
BM6 H232 2H23 H 0  0 N N N 51.617 29.648 23.018 -5.059 -0.742 -1.902 H232 BM6 51 
BM6 H233 3H23 H 0  0 N N N 51.866 30.452 24.663 -5.753 0.780  -2.513 H233 BM6 52 
BM6 H241 1H24 H 0  0 N N N 53.815 31.970 23.507 -4.697 2.960  -1.925 H241 BM6 53 
BM6 H242 2H24 H 0  0 N N N 53.429 31.049 21.945 -3.247 2.999  -0.893 H242 BM6 54 
BM6 H243 3H24 H 0  0 N N N 53.453 32.891 22.146 -3.138 2.375  -2.556 H243 BM6 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 
BM6 O1  C1   DOUB N N 1  
BM6 O2  C1   SING N N 2  
BM6 O3  C8   SING N N 3  
BM6 O3  C19  SING N N 4  
BM6 O4  C8   SING N N 5  
BM6 O4  C20  SING N N 6  
BM6 C1  C2   SING N N 7  
BM6 C2  C3   DOUB Y N 8  
BM6 C2  C7   SING Y N 9  
BM6 C3  C4   SING Y N 10 
BM6 C3  H3   SING N N 11 
BM6 C4  C5   DOUB Y N 12 
BM6 C4  H4   SING N N 13 
BM6 C5  C6   SING Y N 14 
BM6 C5  C8   SING N N 15 
BM6 C6  C7   DOUB Y N 16 
BM6 C6  H6   SING N N 17 
BM6 C7  H7   SING N N 18 
BM6 C8  C9   SING N N 19 
BM6 C9  C10  DOUB Y N 20 
BM6 C9  C14  SING Y N 21 
BM6 C10 C11  SING Y N 22 
BM6 C10 H10  SING N N 23 
BM6 C11 C12  DOUB Y N 24 
BM6 C11 H11  SING N N 25 
BM6 C12 C13  SING Y N 26 
BM6 C12 C18  SING N N 27 
BM6 C13 C14  DOUB Y N 28 
BM6 C13 C15  SING N N 29 
BM6 C14 H14  SING N N 30 
BM6 C15 C16  SING N N 31 
BM6 C15 C21  SING N N 32 
BM6 C15 C22  SING N N 33 
BM6 C16 C17  SING N N 34 
BM6 C16 H161 SING N N 35 
BM6 C16 H162 SING N N 36 
BM6 C17 C18  SING N N 37 
BM6 C17 H171 SING N N 38 
BM6 C17 H172 SING N N 39 
BM6 C18 C23  SING N N 40 
BM6 C18 C24  SING N N 41 
BM6 C19 C20  SING N N 42 
BM6 C19 H191 SING N N 43 
BM6 C19 H192 SING N N 44 
BM6 C20 H201 SING N N 45 
BM6 C20 H202 SING N N 46 
BM6 C21 H211 SING N N 47 
BM6 C21 H212 SING N N 48 
BM6 C21 H213 SING N N 49 
BM6 C22 H221 SING N N 50 
BM6 C22 H222 SING N N 51 
BM6 C22 H223 SING N N 52 
BM6 C23 H231 SING N N 53 
BM6 C23 H232 SING N N 54 
BM6 C23 H233 SING N N 55 
BM6 C24 H241 SING N N 56 
BM6 C24 H242 SING N N 57 
BM6 C24 H243 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 
BM6 SMILES           ACDLabs              10.04 [O-]C(=O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)C(C)(C)CCC4(C)C                                                                                                       
BM6 InChI            InChI                1.02b InChI=1/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)/p-1/fC24H27O4/q-1 
BM6 InChIKey         InChI                1.02b ZZUKALQMHNSWTK-MCMFIVJYCK                                                                                                                                    
BM6 SMILES_CANONICAL CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O                                                                                                       
BM6 SMILES           CACTVS               3.341 CC1(C)CCC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C([O-])=O                                                                                                       
BM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)[O-])(C)C)C                                                                                                       
BM6 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CCC(c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=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 
BM6 "SYSTEMATIC NAME" ACDLabs              10.04 4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate 
BM6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate        
# 
