data_48Y # _chem_comp.id 48Y _chem_comp.name "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-15 _chem_comp.pdbx_modified_date 2016-03-04 _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 206.150 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48Y _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 4XYU _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 48Y OAB O1 O 0 1 N N N 33.962 -14.425 -32.270 -3.035 -0.568 -1.761 OAB 48Y 1 48Y CAK C1 C 0 1 N N N 33.174 -14.745 -33.176 -2.799 -0.556 -0.440 CAK 48Y 2 48Y OAF O2 O 0 1 N N N 31.982 -15.043 -32.976 -3.650 -0.162 0.322 OAF 48Y 3 48Y CAM C2 C 0 1 N N R 33.758 -14.788 -34.606 -1.473 -1.034 0.094 CAM 48Y 4 48Y OAD O3 O 0 1 N N N 32.841 -15.354 -35.565 -1.507 -1.035 1.522 OAD 48Y 5 48Y CAN C3 C 0 1 N N S 35.031 -15.609 -34.606 -0.362 -0.100 -0.390 CAN 48Y 6 48Y CAL C4 C 0 1 N N N 34.675 -17.078 -34.213 -0.562 1.269 0.207 CAL 48Y 7 48Y OAG O4 O 0 1 N N N 34.508 -17.362 -32.988 0.299 2.258 -0.079 OAG 48Y 8 48Y OAC O5 O 0 1 N N N 34.564 -17.889 -35.140 -1.497 1.476 0.944 OAC 48Y 9 48Y CAI C5 C 0 1 N N N 35.592 -15.452 -35.986 0.996 -0.654 0.046 CAI 48Y 10 48Y CAH C6 C 0 1 N N N 36.934 -16.191 -36.068 2.112 0.211 -0.542 CAH 48Y 11 48Y CAJ C7 C 0 1 N N N 37.534 -16.034 -37.493 3.450 -0.335 -0.113 CAJ 48Y 12 48Y OAE O6 O 0 1 N N N 37.443 -17.024 -38.266 3.504 -1.314 0.592 OAE 48Y 13 48Y OAA O7 O 0 1 N N N 38.046 -14.918 -37.767 4.580 0.268 -0.513 OAA 48Y 14 48Y H1 H1 H 0 1 N N N 33.511 -14.448 -31.434 -3.900 -0.251 -2.055 H1 48Y 15 48Y H2 H2 H 0 1 N N N 34.008 -13.759 -34.903 -1.280 -2.045 -0.266 H2 48Y 16 48Y H3 H3 H 0 1 N N N 32.016 -15.552 -35.137 -1.674 -0.166 1.912 H3 48Y 17 48Y H4 H4 H 0 1 N N N 35.735 -15.200 -33.867 -0.394 -0.030 -1.477 H4 48Y 18 48Y H5 H5 H 0 1 N N N 34.288 -18.282 -32.903 0.130 3.119 0.327 H5 48Y 19 48Y H6 H6 H 0 1 N N N 35.745 -14.384 -36.202 1.061 -0.641 1.134 H6 48Y 20 48Y H7 H7 H 0 1 N N N 34.891 -15.878 -36.719 1.102 -1.678 -0.312 H7 48Y 21 48Y H8 H8 H 0 1 N N N 36.777 -17.258 -35.853 2.047 0.198 -1.630 H8 48Y 22 48Y H9 H9 H 0 1 N N N 37.630 -15.767 -35.330 2.005 1.235 -0.184 H9 48Y 23 48Y H10 H10 H 0 1 N N N 38.363 -14.926 -38.662 5.414 -0.118 -0.212 H10 48Y 24 # 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 48Y OAE CAJ DOUB N N 1 48Y OAA CAJ SING N N 2 48Y CAJ CAH SING N N 3 48Y CAH CAI SING N N 4 48Y CAI CAN SING N N 5 48Y OAD CAM SING N N 6 48Y OAC CAL DOUB N N 7 48Y CAM CAN SING N N 8 48Y CAM CAK SING N N 9 48Y CAN CAL SING N N 10 48Y CAL OAG SING N N 11 48Y CAK OAF DOUB N N 12 48Y CAK OAB SING N N 13 48Y OAB H1 SING N N 14 48Y CAM H2 SING N N 15 48Y OAD H3 SING N N 16 48Y CAN H4 SING N N 17 48Y OAG H5 SING N N 18 48Y CAI H6 SING N N 19 48Y CAI H7 SING N N 20 48Y CAH H8 SING N N 21 48Y CAH H9 SING N N 22 48Y OAA H10 SING N N 23 # 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 48Y SMILES ACDLabs 12.01 "O=C(O)C(CCC(=O)O)C(O)C(=O)O" 48Y InChI InChI 1.03 "InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1" 48Y InChIKey InChI 1.03 OEJZZCGRGVFWHK-WVZVXSGGSA-N 48Y SMILES_CANONICAL CACTVS 3.385 "O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O" 48Y SMILES CACTVS 3.385 "O[CH]([CH](CCC(O)=O)C(O)=O)C(O)=O" 48Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O" 48Y SMILES "OpenEye OEToolkits" 1.9.2 "C(CC(=O)O)C(C(C(=O)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 48Y "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid" 48Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2S)-1-oxidanylbutane-1,2,4-tricarboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 48Y "Create component" 2015-02-15 RCSB 48Y "Initial release" 2016-03-09 RCSB #