data_BGQ # _chem_comp.id BGQ _chem_comp.name "2-HYDROXY BUTANE-1,4-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-29 _chem_comp.pdbx_modified_date 2025-12-15 _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 106.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGQ _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 4V1K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 BGQ O1 O1 O 0 1 N N N N N N 28.789 79.171 75.698 2.937 0.235 0.284 O1 BGQ 1 BGQ C1 C1 C 0 1 N N N N N N 29.404 78.090 74.968 1.721 0.731 -0.280 C1 BGQ 2 BGQ C2 C2 C 0 1 N N R N N N 30.645 78.333 74.059 0.542 -0.085 0.250 C2 BGQ 3 BGQ O2 O2 O 0 1 N N N N N N 31.675 79.059 74.731 0.650 -1.434 -0.211 O2 BGQ 4 BGQ C3 C3 C 0 1 N N N N N N 30.510 78.973 72.662 -0.768 0.523 -0.255 C3 BGQ 5 BGQ C4 C4 C 0 1 N N N N N N 29.162 79.036 71.957 -1.950 -0.216 0.375 C4 BGQ 6 BGQ O4 O4 O 0 1 N N N N N N 28.905 80.379 71.529 -3.174 0.352 -0.096 O4 BGQ 7 BGQ H11C H11C H 0 0 N N N N N N 29.707 77.342 75.715 1.593 1.778 -0.003 H11C BGQ 8 BGQ H12C H12C H 0 0 N N N N N N 28.622 77.666 74.321 1.763 0.646 -1.366 H12C BGQ 9 BGQ H2 H2 H 0 1 N N N N N N 31.054 77.329 73.871 0.552 -0.072 1.340 H2 BGQ 10 BGQ HA HA H 0 1 N N N N N N 32.410 79.185 74.143 0.647 -1.521 -1.174 HA BGQ 11 BGQ H31C H31C H 0 0 N N N N N N 30.862 80.011 72.758 -0.810 1.577 0.022 H31C BGQ 12 BGQ H32C H32C H 0 0 N N N N N N 31.186 78.416 71.996 -0.818 0.430 -1.339 H32C BGQ 13 BGQ H41C H41C H 0 0 N N N N N N 29.175 78.369 71.082 -1.909 -1.270 0.099 H41C BGQ 14 BGQ H42C H42C H 0 0 N N N N N N 28.371 78.715 72.651 -1.901 -0.123 1.460 H42C BGQ 15 BGQ H4 H4 H 0 1 N N N N N N 28.064 80.416 71.089 -3.967 -0.068 0.263 H4 BGQ 16 BGQ H1 H1 H 0 1 N N N N N N 28.051 78.838 76.195 3.728 0.707 -0.009 H1 BGQ 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 BGQ O1 C1 SING N N 1 BGQ C1 C2 SING N N 2 BGQ C2 O2 SING N N 3 BGQ C2 C3 SING N N 4 BGQ C3 C4 SING N N 5 BGQ C4 O4 SING N N 6 BGQ C1 H11C SING N N 7 BGQ C1 H12C SING N N 8 BGQ C2 H2 SING N N 9 BGQ O2 HA SING N N 10 BGQ C3 H31C SING N N 11 BGQ C3 H32C SING N N 12 BGQ C4 H41C SING N N 13 BGQ C4 H42C SING N N 14 BGQ O4 H4 SING N N 15 BGQ O1 H1 SING N N 16 # 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 BGQ SMILES ACDLabs 12.01 "OCC(O)CCO" BGQ InChI InChI 1.06 "InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m1/s1" BGQ InChIKey InChI 1.06 ARXKVVRQIIOZGF-SCSAIBSYSA-N BGQ SMILES_CANONICAL CACTVS 3.385 "OCC[C@@H](O)CO" BGQ SMILES CACTVS 3.385 "OCC[CH](O)CO" BGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CO)[C@H](CO)O" BGQ SMILES "OpenEye OEToolkits" 2.0.7 "C(CO)C(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 BGQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-butane-1,2,4-triol" BGQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-butane-1,2,4-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGQ "Create component" 2014-09-29 EBI BGQ "Initial release" 2016-01-20 RCSB BGQ "Other modification" 2025-12-15 PDBE #