data_HX2 # _chem_comp.id HX2 _chem_comp.name "(2R,5R)-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 2011-04-05 _chem_comp.pdbx_modified_date 2011-07-15 _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 HX2 _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 3OFT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HX2 C1 C1 C 0 1 N N N 7.512 1.091 24.718 3.063 -0.738 0.443 C1 HX2 1 HX2 O1 O1 O 0 1 N N N 7.811 -0.244 26.747 2.040 0.987 -0.905 O1 HX2 2 HX2 C2 C2 C 0 1 N N R 8.265 -0.068 25.387 1.908 0.257 0.317 C2 HX2 3 HX2 O2 O2 O 0 1 N N N 9.394 -2.328 21.141 -2.040 -0.988 -0.903 O2 HX2 4 HX2 C3 C3 C 0 1 N N N 8.221 -1.376 24.592 0.579 -0.500 0.317 C3 HX2 5 HX2 C4 C4 C 0 1 N N N 8.717 -1.212 23.145 -0.579 0.501 0.317 C4 HX2 6 HX2 C5 C5 C 0 1 N N R 9.093 -2.558 22.511 -1.908 -0.257 0.317 C5 HX2 7 HX2 C6 C6 C 0 1 N N N 7.911 -3.545 22.600 -3.063 0.739 0.442 C6 HX2 8 HX2 H1 H1 H 0 1 N N N 7.868 1.212 23.684 4.010 -0.199 0.443 H1 HX2 9 HX2 H1A H1A H 0 1 N N N 6.434 0.872 24.711 2.962 -1.295 1.375 H1A HX2 10 HX2 H1B H1B H 0 1 N N N 7.694 2.019 25.280 3.039 -1.431 -0.398 H1B HX2 11 HX2 HO1 HO1 H 0 1 N N N 8.284 -0.963 27.149 2.027 0.433 -1.697 HO1 HX2 12 HX2 H2 H2 H 0 1 N N N 9.328 0.214 25.404 1.932 0.950 1.158 H2 HX2 13 HX2 HO2 HO2 H 0 1 N N N 9.630 -3.149 20.726 -2.027 -0.435 -1.696 HO2 HX2 14 HX2 H3 H3 H 0 1 N N N 8.865 -2.111 25.098 0.517 -1.127 -0.572 H3 HX2 15 HX2 H3A H3A H 0 1 N N N 7.180 -1.729 24.564 0.517 -1.126 1.208 H3A HX2 16 HX2 H4 H4 H 0 1 N N N 7.915 -0.754 22.548 -0.517 1.127 1.206 H4 HX2 17 HX2 H4A H4A H 0 1 N N N 9.606 -0.565 23.149 -0.517 1.126 -0.574 H4A HX2 18 HX2 H5 H5 H 0 1 N N N 9.955 -2.988 23.042 -1.932 -0.949 1.160 H5 HX2 19 HX2 H6 H6 H 0 1 N N N 7.667 -3.732 23.656 -4.010 0.199 0.443 H6 HX2 20 HX2 H6A H6A H 0 1 N N N 7.035 -3.115 22.093 -2.962 1.297 1.373 H6A HX2 21 HX2 H6B H6B H 0 1 N N N 8.187 -4.493 22.114 -3.039 1.430 -0.400 H6B HX2 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 HX2 C1 C2 SING N N 1 HX2 O1 C2 SING N N 2 HX2 C2 C3 SING N N 3 HX2 O2 C5 SING N N 4 HX2 C3 C4 SING N N 5 HX2 C4 C5 SING N N 6 HX2 C5 C6 SING N N 7 HX2 C1 H1 SING N N 8 HX2 C1 H1A SING N N 9 HX2 C1 H1B SING N N 10 HX2 O1 HO1 SING N N 11 HX2 C2 H2 SING N N 12 HX2 O2 HO2 SING N N 13 HX2 C3 H3 SING N N 14 HX2 C3 H3A SING N N 15 HX2 C4 H4 SING N N 16 HX2 C4 H4A SING N N 17 HX2 C5 H5 SING N N 18 HX2 C6 H6 SING N N 19 HX2 C6 H6A SING N N 20 HX2 C6 H6B 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 HX2 SMILES ACDLabs 12.01 "OC(C)CCC(O)C" HX2 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)CC[C@@H](C)O" HX2 SMILES CACTVS 3.370 "C[CH](O)CC[CH](C)O" HX2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](CC[C@@H](C)O)O" HX2 SMILES "OpenEye OEToolkits" 1.7.0 "CC(CCC(C)O)O" HX2 InChI InChI 1.03 "InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1" HX2 InChIKey InChI 1.03 OHMBHFSEKCCCBW-PHDIDXHHSA-N # 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 HX2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,5R)-hexane-2,5-diol" HX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,5R)-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 HX2 "Create component" 2011-04-05 PDBJ HX2 "Modify descriptor" 2011-06-04 RCSB #