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 2020-06-17 _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 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" BM6 InChI InChI 1.03 "InChI=1S/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" BM6 InChIKey InChI 1.03 ZZUKALQMHNSWTK-UHFFFAOYSA-M # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BM6 "Create component" 2002-09-27 RCSB BM6 "Modify descriptor" 2011-06-04 RCSB BM6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BM6 _pdbx_chem_comp_synonyms.name BMS649 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##