data_7G1 # _chem_comp.id 7G1 _chem_comp.name "(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-19 _chem_comp.pdbx_modified_date 2017-01-13 _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 272.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7G1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TN6 _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 7G1 C01 C1 C 0 1 N N N -6.505 20.566 5.078 0.295 -0.285 -1.412 C01 7G1 1 7G1 C02 C2 C 0 1 N N S -7.364 19.290 5.228 -0.301 -0.411 -0.015 C02 7G1 2 7G1 C03 C3 C 0 1 N N N -6.536 17.982 5.305 0.545 0.314 1.041 C03 7G1 3 7G1 C04 C4 C 0 1 N N S -5.218 18.199 4.569 1.943 -0.274 0.978 C04 7G1 4 7G1 C05 C5 C 0 1 N N S -4.295 19.213 5.273 2.519 0.071 -0.422 C05 7G1 5 7G1 C06 C6 C 0 1 N N N -5.035 20.538 5.538 1.759 -0.755 -1.442 C06 7G1 6 7G1 C07 C7 C 0 1 Y N N -8.389 19.322 6.348 -1.710 0.105 0.009 C07 7G1 7 7G1 C08 C8 C 0 1 Y N N -9.621 19.623 5.916 -2.604 -0.962 -0.015 C08 7G1 8 7G1 C09 C9 C 0 1 N N N -9.670 19.844 4.432 -1.850 -2.261 -0.058 C09 7G1 9 7G1 C10 C10 C 0 1 N N N -8.322 19.227 4.002 -0.406 -1.904 0.367 C10 7G1 10 7G1 C11 C11 C 0 1 Y N N -8.192 19.095 7.652 -2.155 1.419 0.050 C11 7G1 11 7G1 C12 C12 C 0 1 Y N N -9.233 19.173 8.496 -3.527 1.624 0.065 C12 7G1 12 7G1 C13 C13 C 0 1 Y N N -10.474 19.470 8.069 -4.418 0.565 0.041 C13 7G1 13 7G1 C14 C14 C 0 1 Y N N -10.659 19.697 6.757 -3.974 -0.755 0.001 C14 7G1 14 7G1 O01 O1 O 0 1 N N N -11.519 19.545 8.936 -5.753 0.818 0.058 O01 7G1 15 7G1 C15 C15 C 0 1 N N S -3.233 19.217 4.166 4.006 -0.230 -0.274 C15 7G1 16 7G1 C16 C16 C 0 1 N N N -4.282 17.014 4.307 2.979 0.371 1.906 C16 7G1 17 7G1 C17 C17 C 0 1 N N N -2.955 17.722 3.942 4.327 0.017 1.222 C17 7G1 18 7G1 O02 O2 O 0 1 N N N -2.074 19.937 4.498 4.774 0.651 -1.097 O02 7G1 19 7G1 C18 C18 C 0 1 N N N -3.676 18.696 6.595 2.318 1.560 -0.710 C18 7G1 20 7G1 H1 H1 H 0 1 N N N -6.503 20.829 4.010 -0.288 -0.891 -2.105 H1 7G1 21 7G1 H2 H2 H 0 1 N N N -7.006 21.361 5.650 0.249 0.758 -1.726 H2 7G1 22 7G1 H3 H3 H 0 1 N N N -7.094 17.161 4.832 0.581 1.381 0.820 H3 7G1 23 7G1 H4 H4 H 0 1 N N N -6.336 17.731 6.357 0.118 0.155 2.032 H4 7G1 24 7G1 H5 H5 H 0 1 N N N -5.468 18.629 3.588 1.907 -1.354 1.121 H5 7G1 25 7G1 H6 H6 H 0 1 N N N -4.497 21.340 5.012 1.815 -1.811 -1.179 H6 7G1 26 7G1 H7 H7 H 0 1 N N N -5.013 20.731 6.621 2.180 -0.596 -2.435 H7 7G1 27 7G1 H8 H8 H 0 1 N N N -9.723 20.914 4.184 -2.285 -2.974 0.642 H8 7G1 28 7G1 H9 H9 H 0 1 N N N -10.520 19.319 3.973 -1.858 -2.670 -1.068 H9 7G1 29 7G1 H10 H10 H 0 1 N N N -8.469 18.181 3.694 0.319 -2.498 -0.190 H10 7G1 30 7G1 H11 H11 H 0 1 N N N -7.897 19.800 3.164 -0.275 -2.039 1.441 H11 7G1 31 7G1 H12 H12 H 0 1 N N N -7.207 18.852 8.021 -1.462 2.247 0.069 H12 7G1 32 7G1 H13 H13 H 0 1 N N N -9.070 18.992 9.548 -3.909 2.634 0.097 H13 7G1 33 7G1 H14 H14 H 0 1 N N N -11.643 19.938 6.383 -4.669 -1.582 -0.020 H14 7G1 34 7G1 H15 H15 H 0 1 N N N -11.215 19.358 9.816 -6.146 0.917 -0.820 H15 7G1 35 7G1 H16 H16 H 0 1 N N N -3.686 19.627 3.251 4.210 -1.267 -0.539 H16 7G1 36 7G1 H17 H17 H 0 1 N N N -4.646 16.394 3.474 2.839 1.451 1.948 H17 7G1 37 7G1 H18 H18 H 0 1 N N N -4.167 16.390 5.205 2.925 -0.063 2.905 H18 7G1 38 7G1 H19 H19 H 0 1 N N N -2.690 17.530 2.892 4.748 -0.884 1.667 H19 7G1 39 7G1 H20 H20 H 0 1 N N N -2.140 17.377 4.595 5.027 0.847 1.322 H20 7G1 40 7G1 H21 H21 H 0 1 N N N -2.295 20.852 4.626 5.729 0.507 -1.044 H21 7G1 41 7G1 H22 H22 H 0 1 N N N -4.443 18.696 7.384 2.835 2.150 0.047 H22 7G1 42 7G1 H23 H23 H 0 1 N N N -3.301 17.672 6.448 2.724 1.798 -1.694 H23 7G1 43 7G1 H24 H24 H 0 1 N N N -2.845 19.352 6.892 1.254 1.794 -0.690 H24 7G1 44 # 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 7G1 C17 C15 SING N N 1 7G1 C17 C16 SING N N 2 7G1 C10 C09 SING N N 3 7G1 C10 C02 SING N N 4 7G1 C15 O02 SING N N 5 7G1 C15 C05 SING N N 6 7G1 C16 C04 SING N N 7 7G1 C09 C08 SING N N 8 7G1 C04 C05 SING N N 9 7G1 C04 C03 SING N N 10 7G1 C01 C02 SING N N 11 7G1 C01 C06 SING N N 12 7G1 C02 C03 SING N N 13 7G1 C02 C07 SING N N 14 7G1 C05 C06 SING N N 15 7G1 C05 C18 SING N N 16 7G1 C08 C07 DOUB Y N 17 7G1 C08 C14 SING Y N 18 7G1 C07 C11 SING Y N 19 7G1 C14 C13 DOUB Y N 20 7G1 C11 C12 DOUB Y N 21 7G1 C13 C12 SING Y N 22 7G1 C13 O01 SING N N 23 7G1 C01 H1 SING N N 24 7G1 C01 H2 SING N N 25 7G1 C03 H3 SING N N 26 7G1 C03 H4 SING N N 27 7G1 C04 H5 SING N N 28 7G1 C06 H6 SING N N 29 7G1 C06 H7 SING N N 30 7G1 C09 H8 SING N N 31 7G1 C09 H9 SING N N 32 7G1 C10 H10 SING N N 33 7G1 C10 H11 SING N N 34 7G1 C11 H12 SING N N 35 7G1 C12 H13 SING N N 36 7G1 C14 H14 SING N N 37 7G1 O01 H15 SING N N 38 7G1 C15 H16 SING N N 39 7G1 C16 H17 SING N N 40 7G1 C16 H18 SING N N 41 7G1 C17 H19 SING N N 42 7G1 C17 H20 SING N N 43 7G1 O02 H21 SING N N 44 7G1 C18 H22 SING N N 45 7G1 C18 H23 SING N N 46 7G1 C18 H24 SING N N 47 # 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 7G1 SMILES ACDLabs 12.01 "C1C4(CC2C(C1)(C)C(O)CC2)c3ccc(O)cc3CC4" 7G1 InChI InChI 1.03 "InChI=1S/C18H24O2/c1-17-8-9-18(11-13(17)2-5-16(17)20)7-6-12-10-14(19)3-4-15(12)18/h3-4,10,13,16,19-20H,2,5-9,11H2,1H3/t13-,16-,17-,18-/m0/s1" 7G1 InChIKey InChI 1.03 BGBMCMKSOQATFR-MGHWNKPDSA-N 7G1 SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O" 7G1 SMILES CACTVS 3.385 "C[C]12CC[C]3(CCc4cc(O)ccc34)C[CH]1CC[CH]2O" 7G1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12CC[C@@]3(CCc4c3ccc(c4)O)C[C@@H]1CC[C@@H]2O" 7G1 SMILES "OpenEye OEToolkits" 2.0.6 "CC12CCC3(CCc4c3ccc(c4)O)CC1CCC2O" # 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 7G1 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol" 7G1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},3~{a}~{S},5~{S},7~{a}~{S})-7~{a}-methylspiro[2,3,3~{a},4,6,7-hexahydro-1~{H}-indene-5,1'-2,3-dihydroindene]-1,5'-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7G1 "Create component" 2016-10-19 RCSB 7G1 "Initial release" 2017-01-18 RCSB #