data_DYD # _chem_comp.id DYD _chem_comp.name "(2S,5S)-hexane-2,5-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 2017-11-15 _chem_comp.pdbx_modified_date 2018-01-19 _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 DYD _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 6BMM _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 DYD C01 C1 C 0 1 N N N -17.877 -13.881 -29.958 -3.052 0.782 -0.431 C01 DYD 1 DYD C02 C2 C 0 1 N N S -16.465 -14.158 -30.466 -1.911 -0.230 -0.305 C02 DYD 2 DYD C03 C3 C 0 1 N N N -15.764 -15.251 -29.662 -0.572 0.508 -0.305 C03 DYD 3 DYD C04 C4 C 0 1 N N N -14.328 -15.471 -30.126 0.572 -0.509 -0.304 C04 DYD 4 DYD C05 C5 C 0 1 N N S -13.500 -16.261 -29.117 1.911 0.230 -0.305 C05 DYD 5 DYD C06 C6 C 0 1 N N N -12.005 -15.994 -29.272 3.052 -0.783 -0.430 C06 DYD 6 DYD O07 O1 O 0 1 N N N -13.725 -17.626 -29.336 2.054 0.960 0.915 O07 DYD 7 DYD O08 O2 O 0 1 N N N -16.553 -14.582 -31.798 -2.054 -0.958 0.917 O08 DYD 8 DYD H1 H1 H 0 1 N N N -17.832 -13.546 -28.911 -4.006 0.256 -0.431 H1 DYD 9 DYD H2 H2 H 0 1 N N N -18.341 -13.097 -30.574 -3.018 1.474 0.410 H2 DYD 10 DYD H3 H3 H 0 1 N N N -18.477 -14.801 -30.023 -2.943 1.337 -1.363 H3 DYD 11 DYD H4 H4 H 0 1 N N N -15.875 -13.232 -30.394 -1.945 -0.923 -1.146 H4 DYD 12 DYD H5 H5 H 0 1 N N N -15.754 -14.960 -28.601 -0.501 1.133 -1.196 H5 DYD 13 DYD H6 H6 H 0 1 N N N -16.323 -16.191 -29.779 -0.501 1.135 0.584 H6 DYD 14 DYD H7 H7 H 0 1 N N N -14.346 -16.024 -31.077 0.501 -1.133 0.586 H7 DYD 15 DYD H8 H8 H 0 1 N N N -13.854 -14.491 -30.281 0.501 -1.135 -1.194 H8 DYD 16 DYD H9 H9 H 0 1 N N N -13.809 -15.975 -28.101 1.945 0.920 -1.148 H9 DYD 17 DYD H10 H10 H 0 1 N N N -11.448 -16.582 -28.528 2.943 -1.339 -1.361 H10 DYD 18 DYD H11 H11 H 0 1 N N N -11.684 -16.284 -30.283 4.006 -0.257 -0.430 H11 DYD 19 DYD H12 H12 H 0 1 N N N -11.806 -14.923 -29.117 3.018 -1.474 0.413 H12 DYD 20 DYD H13 H13 H 0 1 N N N -13.216 -18.135 -28.715 2.882 1.453 0.984 H13 DYD 21 DYD H14 H14 H 0 1 N N N -15.682 -14.760 -32.132 -2.882 -1.451 0.987 H14 DYD 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 DYD O08 C02 SING N N 1 DYD C02 C01 SING N N 2 DYD C02 C03 SING N N 3 DYD C04 C03 SING N N 4 DYD C04 C05 SING N N 5 DYD O07 C05 SING N N 6 DYD C06 C05 SING N N 7 DYD C01 H1 SING N N 8 DYD C01 H2 SING N N 9 DYD C01 H3 SING N N 10 DYD C02 H4 SING N N 11 DYD C03 H5 SING N N 12 DYD C03 H6 SING N N 13 DYD C04 H7 SING N N 14 DYD C04 H8 SING N N 15 DYD C05 H9 SING N N 16 DYD C06 H10 SING N N 17 DYD C06 H11 SING N N 18 DYD C06 H12 SING N N 19 DYD O07 H13 SING N N 20 DYD O08 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 DYD SMILES ACDLabs 12.01 "CC(CCC(C)O)O" DYD InChI InChI 1.03 "InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1" DYD InChIKey InChI 1.03 OHMBHFSEKCCCBW-WDSKDSINSA-N DYD SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CC[C@H](C)O" DYD SMILES CACTVS 3.385 "C[CH](O)CC[CH](C)O" DYD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CC[C@H](C)O)O" DYD SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCC(C)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 DYD "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,5S)-hexane-2,5-diol" DYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},5~{S})-hexane-2,5-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 DYD "Create component" 2017-11-15 RCSB DYD "Initial release" 2018-01-24 RCSB #