data_7LQ # _chem_comp.id 7LQ _chem_comp.name "(1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-15 _chem_comp.pdbx_modified_date 2017-01-06 _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 144.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LQ _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 5MEL _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 7LQ O4 O1 O 0 1 N N N 1.299 23.954 4.332 0.252 2.102 0.093 O4 7LQ 1 7LQ C4 C1 C 0 1 N N R 2.730 24.164 4.337 0.376 0.725 -0.269 C4 7LQ 2 7LQ C3 C2 C 0 1 N N R 3.359 22.888 4.884 1.623 0.131 0.388 C3 7LQ 3 7LQ O3 O2 O 0 1 N N N 3.082 22.786 6.312 2.790 0.671 -0.235 O3 7LQ 4 7LQ C2 C3 C 0 1 N N N 4.856 22.832 4.624 1.625 -1.362 0.237 C2 7LQ 5 7LQ C1 C4 C 0 1 N N N 5.486 23.637 3.746 0.580 -2.062 -0.070 C1 7LQ 6 7LQ C7 C5 C 0 1 N N N 4.749 24.650 2.930 -0.777 -1.476 -0.327 C7 7LQ 7 7LQ C5 C6 C 0 1 N N R 3.252 24.470 2.910 -0.850 -0.051 0.226 C5 7LQ 8 7LQ C6 C7 C 0 1 N N N 2.596 25.684 2.217 -2.127 0.629 -0.273 C6 7LQ 9 7LQ O6 O3 O 0 1 N N N 2.891 26.898 2.927 -3.267 -0.042 0.267 O6 7LQ 10 7LQ H1 H1 H 0 1 N N N 1.003 23.769 5.215 1.003 2.649 -0.176 H1 7LQ 11 7LQ H2 H2 H 0 1 N N N 2.988 25.005 4.997 0.456 0.638 -1.353 H2 7LQ 12 7LQ H3 H3 H 0 1 N N N 2.893 22.034 4.371 1.629 0.385 1.448 H3 7LQ 13 7LQ H4 H4 H 0 1 N N N 3.473 21.991 6.655 3.621 0.339 0.131 H4 7LQ 14 7LQ H5 H5 H 0 1 N N N 5.444 22.110 5.171 2.557 -1.886 0.394 H5 7LQ 15 7LQ H6 H6 H 0 1 N N N 6.556 23.548 3.628 0.692 -3.133 -0.145 H6 7LQ 16 7LQ H7 H7 H 0 1 N N N 5.116 24.590 1.895 -0.965 -1.457 -1.401 H7 7LQ 17 7LQ H8 H8 H 0 1 N N N 4.969 25.647 3.340 -1.534 -2.090 0.161 H8 7LQ 18 7LQ H9 H9 H 0 1 N N N 3.033 23.587 2.291 -0.849 -0.081 1.316 H9 7LQ 19 7LQ H10 H10 H 0 1 N N N 2.981 25.764 1.190 -2.133 1.671 0.049 H10 7LQ 20 7LQ H11 H11 H 0 1 N N N 1.506 25.538 2.190 -2.160 0.585 -1.361 H11 7LQ 21 7LQ H12 H12 H 0 1 N N N 2.479 27.632 2.486 -4.113 0.336 -0.008 H12 7LQ 22 # 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 7LQ C6 C5 SING N N 1 7LQ C6 O6 SING N N 2 7LQ C5 C7 SING N N 3 7LQ C5 C4 SING N N 4 7LQ C7 C1 SING N N 5 7LQ C1 C2 DOUB N N 6 7LQ O4 C4 SING N N 7 7LQ C4 C3 SING N N 8 7LQ C2 C3 SING N N 9 7LQ C3 O3 SING N N 10 7LQ O4 H1 SING N N 11 7LQ C4 H2 SING N N 12 7LQ C3 H3 SING N N 13 7LQ O3 H4 SING N N 14 7LQ C2 H5 SING N N 15 7LQ C1 H6 SING N N 16 7LQ C7 H7 SING N N 17 7LQ C7 H8 SING N N 18 7LQ C5 H9 SING N N 19 7LQ C6 H10 SING N N 20 7LQ C6 H11 SING N N 21 7LQ O6 H12 SING N N 22 # 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 7LQ InChI InChI 1.03 "InChI=1S/C7H12O3/c8-4-5-2-1-3-6(9)7(5)10/h1,3,5-10H,2,4H2/t5-,6-,7-/m1/s1" 7LQ InChIKey InChI 1.03 JIULRVIFQNXLCR-FSDSQADBSA-N 7LQ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1CC=C[C@@H](O)[C@@H]1O" 7LQ SMILES CACTVS 3.385 "OC[CH]1CC=C[CH](O)[CH]1O" 7LQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C=C[C@H]([C@@H]([C@H]1CO)O)O" 7LQ SMILES "OpenEye OEToolkits" 2.0.6 "C1C=CC(C(C1CO)O)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 7LQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-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 7LQ "Create component" 2016-11-15 RCSB 7LQ "Initial release" 2017-01-11 RCSB #