data_7FB # _chem_comp.id 7FB _chem_comp.name "(2R)-hexane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2016-10-28 _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 118.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FB _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 5TNL _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 7FB O2 O1 O 0 1 N N N -24.562 20.963 25.285 3.428 0.153 0.376 O2 7FB 1 7FB C6 C1 C 0 1 N N N -23.899 20.201 26.229 2.253 0.714 -0.212 C6 7FB 2 7FB C5 C2 C 0 1 N N R -22.493 19.842 25.886 1.027 -0.087 0.233 C5 7FB 3 7FB C4 C3 C 0 1 N N N -21.647 21.070 25.941 -0.241 0.586 -0.294 C4 7FB 4 7FB C3 C4 C 0 1 N N N -21.767 21.928 27.157 -1.470 -0.142 0.253 C3 7FB 5 7FB C2 C5 C 0 1 N N N -20.764 23.019 27.319 -2.739 0.531 -0.274 C2 7FB 6 7FB C1 C6 C 0 1 N N N -20.494 23.500 28.702 -3.968 -0.196 0.274 C1 7FB 7 7FB O1 O2 O 0 1 N Y N -22.012 18.846 26.721 1.112 -1.416 -0.286 O1 7FB 8 7FB H1 H1 H 0 1 N N N -25.445 21.143 25.586 4.245 0.611 0.136 H1 7FB 9 7FB H2 H2 H 0 1 N N N -23.885 20.766 27.173 2.145 1.750 0.108 H2 7FB 10 7FB H3 H3 H 0 1 N N N -24.463 19.267 26.369 2.336 0.676 -1.298 H3 7FB 11 7FB H4 H4 H 0 1 N N N -22.485 19.477 24.848 0.993 -0.124 1.322 H4 7FB 12 7FB H5 H5 H 0 1 N N N -20.597 20.752 25.863 -0.261 1.627 0.029 H5 7FB 13 7FB H6 H6 H 0 1 N N N -22.763 22.394 27.137 -1.450 -1.183 -0.070 H6 7FB 14 7FB H7 H7 H 0 1 N N N -19.812 22.657 26.904 -2.759 1.572 0.049 H7 7FB 15 7FB H8 H8 H 0 1 N N N -21.116 23.881 26.733 -2.747 0.489 -1.363 H8 7FB 16 7FB H9 H9 H 0 1 N N N -19.739 24.300 28.672 -3.948 -1.237 -0.049 H9 7FB 17 7FB H10 H10 H 0 1 N N N -21.424 23.890 29.143 -3.960 -0.154 1.363 H10 7FB 18 7FB H11 H11 H 0 1 N N N -20.120 22.666 29.314 -4.872 0.283 -0.102 H11 7FB 19 7FB H12 H12 H 0 1 N N N -22.574 18.082 26.660 1.146 -1.460 -1.252 H12 7FB 20 7FB H13 H13 H 0 1 N N N -21.908 21.691 25.071 -0.249 0.544 -1.384 H13 7FB 21 7FB H14 H14 H 0 1 N N N -21.687 21.271 28.036 -1.462 -0.099 1.342 H14 7FB 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 7FB O2 C6 SING N N 1 7FB C5 C4 SING N N 2 7FB C5 C6 SING N N 3 7FB C4 C3 SING N N 4 7FB C3 C2 SING N N 5 7FB C2 C1 SING N N 6 7FB C5 O1 SING N N 7 7FB O2 H1 SING N N 8 7FB C6 H2 SING N N 9 7FB C6 H3 SING N N 10 7FB C5 H4 SING N N 11 7FB C4 H5 SING N N 12 7FB C3 H6 SING N N 13 7FB C2 H7 SING N N 14 7FB C2 H8 SING N N 15 7FB C1 H9 SING N N 16 7FB C1 H10 SING N N 17 7FB C1 H11 SING N N 18 7FB O1 H12 SING N N 19 7FB C4 H13 SING N N 20 7FB C3 H14 SING N N 21 # 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 7FB SMILES ACDLabs 12.01 "OCC(CCCC)O" 7FB InChI InChI 1.03 "InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m1/s1" 7FB InChIKey InChI 1.03 FHKSXSQHXQEMOK-ZCFIWIBFSA-N 7FB SMILES_CANONICAL CACTVS 3.385 "CCCC[C@@H](O)CO" 7FB SMILES CACTVS 3.385 "CCCC[CH](O)CO" 7FB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC[C@H](CO)O" 7FB SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC(CO)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 7FB "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-hexane-1,2-diol" 7FB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-hexane-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 7FB "Create component" 2016-10-18 RCSB 7FB "Initial release" 2016-11-02 RCSB #