data_6VV # _chem_comp.id 6VV _chem_comp.name "(1~{R},2~{R})-cyclopentane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2017-07-07 _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 102.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6VV _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 5GKW _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 6VV O01 O1 O 0 1 N N N -0.490 80.218 127.987 -1.973 -0.686 -0.369 O01 6VV 1 6VV C02 C1 C 0 1 N N R 0.456 80.397 126.912 -0.821 -0.238 0.348 C02 6VV 2 6VV C03 C2 C 0 1 N N N 0.406 79.407 126.058 -0.771 1.304 0.359 C03 6VV 3 6VV C04 C3 C 0 1 N N N 1.204 78.262 126.840 0.736 1.636 0.230 C04 6VV 4 6VV C05 C4 C 0 1 N N N 2.072 78.975 127.914 1.241 0.555 -0.757 C05 6VV 5 6VV C06 C5 C 0 1 N N R 1.966 80.268 127.559 0.459 -0.714 -0.362 C06 6VV 6 6VV O07 O2 O 0 1 N N N 2.912 80.659 126.578 1.242 -1.515 0.525 O07 6VV 7 6VV H1 H1 H 0 1 N N N -0.429 80.951 128.588 -2.813 -0.417 0.029 H1 6VV 8 6VV H2 H2 H 0 1 N N N 0.355 81.389 126.448 -0.845 -0.619 1.369 H2 6VV 9 6VV H3 H3 H 0 1 N N N 0.904 79.668 125.112 -1.325 1.709 -0.488 H3 6VV 10 6VV H4 H4 H 0 1 N N N -0.632 79.105 125.855 -1.169 1.691 1.297 H4 6VV 11 6VV H5 H5 H 0 1 N N N 0.498 77.570 127.322 0.877 2.634 -0.184 H5 6VV 12 6VV H6 H6 H 0 1 N N N 1.846 77.704 126.143 1.236 1.542 1.194 H6 6VV 13 6VV H7 H7 H 0 1 N N N 1.673 78.806 128.925 1.013 0.840 -1.784 H7 6VV 14 6VV H8 H8 H 0 1 N N N 3.117 78.635 127.871 2.313 0.398 -0.636 H8 6VV 15 6VV H9 H9 H 0 1 N N N 2.013 80.936 128.431 0.201 -1.286 -1.253 H9 6VV 16 6VV H10 H10 H 0 1 N N N 3.789 80.590 126.937 2.063 -1.846 0.136 H10 6VV 17 # 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 6VV C03 C04 SING N N 1 6VV C03 C02 SING N N 2 6VV O07 C06 SING N N 3 6VV C04 C05 SING N N 4 6VV C02 C06 SING N N 5 6VV C02 O01 SING N N 6 6VV C06 C05 SING N N 7 6VV O01 H1 SING N N 8 6VV C02 H2 SING N N 9 6VV C03 H3 SING N N 10 6VV C03 H4 SING N N 11 6VV C04 H5 SING N N 12 6VV C04 H6 SING N N 13 6VV C05 H7 SING N N 14 6VV C05 H8 SING N N 15 6VV C06 H9 SING N N 16 6VV O07 H10 SING N N 17 # 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 6VV InChI InChI 1.03 "InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5-/m1/s1" 6VV InChIKey InChI 1.03 VCVOSERVUCJNPR-RFZPGFLSSA-N 6VV SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CCC[C@H]1O" 6VV SMILES CACTVS 3.385 "O[CH]1CCC[CH]1O" 6VV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C1C[C@H]([C@@H](C1)O)O" 6VV SMILES "OpenEye OEToolkits" 2.0.5 "C1CC(C(C1)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 6VV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(1~{R},2~{R})-cyclopentane-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 6VV "Create component" 2016-07-08 RCSB 6VV "Initial release" 2017-07-12 RCSB #