data_H95 # _chem_comp.id H95 _chem_comp.name "(2~{S},5~{R})-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 2018-11-30 _chem_comp.pdbx_modified_date 2019-08-09 _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 H95 _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 6IBB _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 H95 C01 C1 C 0 1 N N N 86.207 28.952 21.055 2.991 -0.995 0.056 C01 H95 1 H95 C02 C2 C 0 1 N N S 85.774 27.844 22.018 1.894 -0.006 -0.344 C02 H95 2 H95 C03 C3 C 0 1 N N N 86.414 27.983 23.405 0.559 -0.458 0.251 C03 H95 3 H95 C04 C4 C 0 1 N N N 86.714 26.636 24.066 -0.559 0.458 -0.251 C04 H95 4 H95 C05 C5 C 0 1 N N R 87.737 25.733 23.356 -1.894 0.006 0.344 C05 H95 5 H95 C06 C6 C 0 1 N N N 88.774 26.431 22.470 -2.991 0.995 -0.056 C06 H95 6 H95 O07 O1 O 0 1 N N N 88.437 25.043 24.351 -2.221 -1.294 -0.151 O07 H95 7 H95 O08 O2 O 0 1 N N N 84.379 27.876 22.166 2.221 1.294 0.151 O08 H95 8 H95 H012 H1 H 0 0 N N N 87.300 28.929 20.937 3.943 -0.673 -0.368 H012 H95 9 H95 H011 H2 H 0 0 N N N 85.729 28.795 20.077 3.071 -1.029 1.142 H011 H95 10 H95 H013 H3 H 0 0 N N N 85.902 29.929 21.459 2.742 -1.987 -0.322 H013 H95 11 H95 H021 H4 H 0 0 N N N 86.084 26.878 21.592 1.815 0.028 -1.431 H021 H95 12 H95 H032 H5 H 0 0 N N N 87.357 28.540 23.301 0.353 -1.484 -0.056 H032 H95 13 H95 H031 H6 H 0 0 N N N 85.726 28.545 24.053 0.610 -0.407 1.338 H031 H95 14 H95 H042 H7 H 0 0 N N N 85.768 26.079 24.134 -0.353 1.484 0.056 H042 H95 15 H95 H041 H8 H 0 0 N N N 87.093 26.838 25.078 -0.610 0.407 -1.338 H041 H95 16 H95 H051 H9 H 0 0 N N N 87.181 25.020 22.730 -1.815 -0.028 1.431 H051 H95 17 H95 H063 H10 H 0 0 N N N 89.441 25.679 22.024 -3.943 0.673 0.368 H063 H95 18 H95 H062 H11 H 0 0 N N N 88.260 26.985 21.671 -2.742 1.987 0.322 H062 H95 19 H95 H061 H12 H 0 0 N N N 89.365 27.130 23.079 -3.071 1.029 -1.142 H061 H95 20 H95 H071 H13 H 0 0 N N N 87.821 24.597 24.921 -3.057 -1.644 0.186 H071 H95 21 H95 H081 H14 H 0 0 N N N 84.108 27.189 22.763 3.057 1.644 -0.186 H081 H95 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 H95 C01 C02 SING N N 1 H95 C02 O08 SING N N 2 H95 C02 C03 SING N N 3 H95 C06 C05 SING N N 4 H95 C05 C04 SING N N 5 H95 C05 O07 SING N N 6 H95 C03 C04 SING N N 7 H95 C01 H012 SING N N 8 H95 C01 H011 SING N N 9 H95 C01 H013 SING N N 10 H95 C02 H021 SING N N 11 H95 C03 H032 SING N N 12 H95 C03 H031 SING N N 13 H95 C04 H042 SING N N 14 H95 C04 H041 SING N N 15 H95 C05 H051 SING N N 16 H95 C06 H063 SING N N 17 H95 C06 H062 SING N N 18 H95 C06 H061 SING N N 19 H95 O07 H071 SING N N 20 H95 O08 H081 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 H95 InChI InChI 1.03 "InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+" H95 InChIKey InChI 1.03 OHMBHFSEKCCCBW-OLQVQODUSA-N H95 SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CC[C@@H](C)O" H95 SMILES CACTVS 3.385 "C[CH](O)CC[CH](C)O" H95 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CC[C@H](C)O)O" H95 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCC(C)O)O" # _pdbx_chem_comp_identifier.comp_id H95 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},5~{R})-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 H95 "Create component" 2018-11-30 EBI H95 "Initial release" 2019-08-14 RCSB ##