data_GXV # _chem_comp.id GXV _chem_comp.name L-glyceraldehyde _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C3 H6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Glyceraldehyde; (2S)-2,3-dihydroxypropanal" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-18 _chem_comp.pdbx_modified_date 2020-06-29 _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 90.078 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GXV _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 4PTN _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 GXV O3 O2 O 0 1 N N N 145.070 55.070 12.554 2.350 0.047 0.015 O3 GXV 1 GXV C3 C C 0 1 N N N 144.526 53.804 13.008 1.103 0.671 -0.297 C3 GXV 2 GXV C2 C1 C 0 1 N N S 144.675 52.700 11.960 -0.023 -0.030 0.466 C2 GXV 3 GXV O2 O1 O 0 1 N N N 145.978 52.138 11.942 -0.146 -1.376 0.003 O2 GXV 4 GXV C1 C2 C 0 1 N N N 144.522 53.218 10.552 -1.319 0.702 0.234 C1 GXV 5 GXV O1 O O 0 1 N N N 143.251 53.036 9.892 -2.253 0.131 -0.276 O1 GXV 6 GXV HO3 H1 H 0 1 N N N 144.957 55.725 13.233 3.110 0.441 -0.435 HO3 GXV 7 GXV H31 H2 H 0 1 N N N 143.457 53.938 13.232 1.139 1.721 -0.008 H31 GXV 8 GXV H32 H3 H 0 1 N N N 145.056 53.498 13.922 0.917 0.595 -1.369 H32 GXV 9 GXV H2 H4 H 0 1 N N N 143.920 51.922 12.147 0.208 -0.032 1.532 H2 GXV 10 GXV HO2 H5 H 0 1 N N N 146.179 51.776 12.797 -0.351 -1.450 -0.939 HO2 GXV 11 GXV H1 H6 H 0 1 N N N 145.341 53.712 10.051 -1.413 1.739 0.524 H1 GXV 12 # # 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 GXV O1 C1 DOUB N N 1 GXV C1 C2 SING N N 2 GXV O2 C2 SING N N 3 GXV C2 C3 SING N N 4 GXV O3 C3 SING N N 5 GXV O3 HO3 SING N N 6 GXV C3 H31 SING N N 7 GXV C3 H32 SING N N 8 GXV C2 H2 SING N N 9 GXV O2 HO2 SING N N 10 GXV C1 H1 SING N N 11 # # 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 GXV SMILES ACDLabs 12.01 "OCC(O)C=O" GXV InChI InChI 1.03 "InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1" GXV InChIKey InChI 1.03 MNQZXJOMYWMBOU-GSVOUGTGSA-N GXV SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)C=O" GXV SMILES CACTVS 3.385 "OC[CH](O)C=O" GXV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](C=O)O)O" GXV SMILES "OpenEye OEToolkits" 2.0.7 "C(C(C=O)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 GXV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3-dihydroxypropanal" GXV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2,3-bis(oxidanyl)propanal" # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 GXV "(2S)-2,3-dihydroxypropanal" PDB ? 2 GXV glyceraldehyde PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GXV "Create component" 2014-03-18 RCSB GXV "Initial release" 2014-12-03 RCSB GXV "Modify synonyms" 2020-06-05 PDBE GXV "Modify atom id" 2020-06-29 RCSB ##