data_OPL # _chem_comp.id OPL _chem_comp.name "(2R,3R)-2,4,4-trihydroxy-3-methylbutanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-21 _chem_comp.pdbx_modified_date 2013-01-18 _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 134.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OPL _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 4IHA _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 OPL C1 C1 C 0 1 N N N -24.360 14.915 -18.839 -1.619 -0.147 -0.225 C1 OPL 1 OPL O1 O1 O 0 1 N N N -23.651 14.871 -17.598 -2.686 0.757 0.072 O1 OPL 2 OPL C2 C2 C 0 1 N N R -25.144 16.145 -19.114 -0.325 0.367 0.408 C2 OPL 3 OPL O2 O2 O 0 1 N N N -25.050 13.719 -19.242 -1.928 -1.438 0.303 O2 OPL 4 OPL C3 C3 C 0 1 N N R -26.377 16.057 -19.501 0.817 -0.600 0.090 C3 OPL 5 OPL O3 O3 O 0 1 N N N -27.117 16.008 -17.185 3.058 0.120 0.189 O3 OPL 6 OPL C4 C4 C 0 1 N N N -27.416 16.089 -18.444 2.064 -0.161 0.814 C4 OPL 7 OPL O4 O4 O 0 1 N N N -26.381 14.797 -19.960 1.060 -0.604 -1.318 O4 OPL 8 OPL C5 C5 C 0 1 N N N -25.023 17.256 -18.079 0.006 1.750 -0.158 C5 OPL 9 OPL H2 H2 H 0 1 N N N -24.617 16.575 -19.978 -0.451 0.438 1.488 H2 OPL 10 OPL H3 H3 H 0 1 N N N -26.627 16.782 -20.290 0.544 -1.604 0.414 H3 OPL 11 OPL H4 H4 H 0 1 N N N -28.453 16.183 -18.731 2.068 -0.097 1.892 H4 OPL 12 OPL HO4 HO4 H 0 1 N N N -27.246 14.582 -20.287 1.309 0.259 -1.676 HO4 OPL 13 OPL H5 H5 H 0 1 N N N -25.643 18.112 -18.385 -0.808 2.439 0.069 H5 OPL 14 OPL H5A H5A H 0 1 N N N -25.366 16.886 -17.102 0.928 2.116 0.293 H5A OPL 15 OPL H5B H5B H 0 1 N N N -23.972 17.573 -18.002 0.132 1.680 -1.238 H5B OPL 16 OPL H8 H8 H 0 1 N N N -23.187 14.045 -17.527 -3.539 0.493 -0.299 H8 OPL 17 OPL H9 H9 H 0 1 N N N -23.549 14.985 -19.579 -1.493 -0.217 -1.305 H9 OPL 18 OPL H10 H10 H 0 1 N N N -25.481 13.867 -20.075 -2.054 -1.451 1.262 H10 OPL 19 # 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 OPL C1 O1 SING N N 1 OPL C1 C2 SING N N 2 OPL C1 O2 SING N N 3 OPL C2 C3 SING N N 4 OPL C2 C5 SING N N 5 OPL C2 H2 SING N N 6 OPL C3 C4 SING N N 7 OPL C3 O4 SING N N 8 OPL C3 H3 SING N N 9 OPL O3 C4 DOUB N N 10 OPL C4 H4 SING N N 11 OPL O4 HO4 SING N N 12 OPL C5 H5 SING N N 13 OPL C5 H5A SING N N 14 OPL C5 H5B SING N N 15 OPL O1 H8 SING N N 16 OPL C1 H9 SING N N 17 OPL O2 H10 SING N N 18 # 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 OPL SMILES ACDLabs 12.01 "O=CC(O)C(C)C(O)O" OPL InChI InChI 1.03 "InChI=1S/C5H10O4/c1-3(5(8)9)4(7)2-6/h2-5,7-9H,1H3/t3-,4+/m1/s1" OPL InChIKey InChI 1.03 NTSABUYTFOFFJR-DMTCNVIQSA-N OPL SMILES_CANONICAL CACTVS 3.370 "C[C@@H](C(O)O)[C@@H](O)C=O" OPL SMILES CACTVS 3.370 "C[CH](C(O)O)[CH](O)C=O" OPL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@H](C=O)O)C(O)O" OPL SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C=O)O)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 OPL "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R)-2,4,4-trihydroxy-3-methylbutanal" OPL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R)-3-methyl-2,4,4-tris(oxidanyl)butanal" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OPL "Create component" 2012-12-21 RCSB OPL "Initial release" 2013-01-18 RCSB #