data_7SI # _chem_comp.id 7SI _chem_comp.name "(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-15 _chem_comp.pdbx_modified_date 2016-03-18 _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 176.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7SI _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 5FZ3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7SI C C C 0 1 N N N 90.563 82.478 -1.848 2.186 0.774 0.981 C 7SI 1 7SI O O O 0 1 N N N 88.338 86.146 0.683 -1.153 -2.748 0.010 O 7SI 2 7SI C1 C1 C 0 1 N N N 89.567 83.611 -2.183 2.186 -0.774 0.981 C1 7SI 3 7SI O1 O1 O 0 1 N N N 91.749 82.028 1.989 -1.154 2.747 0.010 O1 7SI 4 7SI C2 C2 C 0 1 N N R 90.171 84.846 -1.460 1.473 -1.152 -0.356 C2 7SI 5 7SI C3 C3 C 0 1 N N N 91.680 84.557 -1.619 1.997 0.001 -1.290 C3 7SI 6 7SI C4 C4 C 0 1 N N S 91.610 83.174 -0.933 1.472 1.153 -0.356 C4 7SI 7 7SI C5 C5 C 0 1 Y N N 90.889 83.550 0.347 0.027 0.694 -0.155 C5 7SI 8 7SI C6 C6 C 0 1 Y N N 90.957 83.082 1.664 -1.155 1.388 0.009 C6 7SI 9 7SI C7 C7 C 0 1 Y N N 90.174 83.675 2.649 -2.345 0.690 0.175 C7 7SI 10 7SI C8 C8 C 0 1 Y N N 89.312 84.710 2.328 -2.345 -0.691 0.175 C8 7SI 11 7SI C9 C9 C 0 1 Y N N 89.220 85.168 1.016 -1.154 -1.388 0.010 C9 7SI 12 7SI C10 C10 C 0 1 Y N N 90.015 84.593 0.023 0.027 -0.694 -0.155 C10 7SI 13 7SI H H H 0 1 N N N 90.060 81.657 -1.316 1.625 1.156 1.835 H 7SI 14 7SI HA HA H 0 1 N N N 91.036 82.088 -2.761 3.207 1.156 0.991 HA 7SI 15 7SI HO HO H 0 1 N N N 88.409 86.334 -0.246 -1.275 -3.141 -0.865 HO 7SI 16 7SI H1 H1 H 0 1 N N N 89.512 83.778 -3.269 3.207 -1.156 0.990 H1 7SI 17 7SI H1A H1A H 0 1 N N N 88.563 83.380 -1.796 1.626 -1.156 1.834 H1A 7SI 18 7SI HO1 HO1 H 0 1 N N N 91.672 81.849 2.919 -1.276 3.141 -0.865 HO1 7SI 19 7SI H2 H2 H 0 1 N N N 89.830 85.825 -1.827 1.622 -2.172 -0.710 H2 7SI 20 7SI H3 H3 H 0 1 N N N 92.000 84.501 -2.670 3.083 0.001 -1.379 H3 7SI 21 7SI H3A H3A H 0 1 N N N 92.316 85.274 -1.079 1.507 0.001 -2.263 H3A 7SI 22 7SI H4 H4 H 0 1 N N N 92.568 82.646 -0.818 1.622 2.173 -0.709 H4 7SI 23 7SI H7 H7 H 0 1 N N N 90.239 83.326 3.669 -3.272 1.229 0.304 H7 7SI 24 7SI H8 H8 H 0 1 N N N 88.708 85.165 3.099 -3.272 -1.230 0.304 H8 7SI 25 # 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 7SI C C1 SING N N 1 7SI C C4 SING N N 2 7SI O C9 SING N N 3 7SI C1 C2 SING N N 4 7SI O1 C6 SING N N 5 7SI C2 C3 SING N N 6 7SI C2 C10 SING N N 7 7SI C3 C4 SING N N 8 7SI C4 C5 SING N N 9 7SI C5 C6 DOUB Y N 10 7SI C5 C10 SING Y N 11 7SI C6 C7 SING Y N 12 7SI C7 C8 DOUB Y N 13 7SI C8 C9 SING Y N 14 7SI C9 C10 DOUB Y N 15 7SI C H SING N N 16 7SI C HA SING N N 17 7SI O HO SING N N 18 7SI C1 H1 SING N N 19 7SI C1 H1A SING N N 20 7SI O1 HO1 SING N N 21 7SI C2 H2 SING N N 22 7SI C3 H3 SING N N 23 7SI C3 H3A SING N N 24 7SI C4 H4 SING N N 25 7SI C7 H7 SING N N 26 7SI C8 H8 SING N N 27 # 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 7SI SMILES ACDLabs 12.01 "C1CC2CC1c3c(O)ccc(O)c23" 7SI InChI InChI 1.03 "InChI=1S/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h3-4,6-7,12-13H,1-2,5H2/t6-,7+" 7SI InChIKey InChI 1.03 JYHNNCBQCSLFQM-KNVOCYPGSA-N 7SI SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(O)c2[C@H]3CC[C@H](C3)c12" 7SI SMILES CACTVS 3.385 "Oc1ccc(O)c2[CH]3CC[CH](C3)c12" 7SI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1O)[C@@H]3CC[C@H]2C3)O" 7SI SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1O)C3CCC2C3)O" # 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 7SI "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-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 7SI "Create component" 2016-03-15 EBI 7SI "Initial release" 2016-03-23 RCSB #