data_LY9 # _chem_comp.id LY9 _chem_comp.name "L-arabinaric acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms L-Lyxarate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 180.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LY9 _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 3OZM _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 LY9 OAA OAA O 0 1 N N N 28.510 -27.755 63.590 -3.309 0.262 -0.779 OAA LY9 1 LY9 OAB OAB O 0 1 N N N 26.264 -26.469 62.157 -1.363 1.885 -0.166 OAB LY9 2 LY9 OAC OAC O 0 1 N N N 27.423 -24.925 59.604 1.276 0.819 1.571 OAC LY9 3 LY9 OAD OAD O 0 1 N N N 28.828 -28.112 58.681 2.697 -0.186 -1.639 OAD LY9 4 LY9 OAE OAE O 0 1 N N N 28.458 -25.694 64.469 -2.641 -1.490 0.390 OAE LY9 5 LY9 CAF CAF C 0 1 N N N 28.250 -26.536 63.558 -2.476 -0.236 -0.059 CAF LY9 6 LY9 CAG CAG C 0 1 N N R 27.621 -26.001 62.275 -1.253 0.552 0.336 CAG LY9 7 LY9 CAH CAH C 0 1 N N N 28.442 -26.511 61.083 -0.007 -0.114 -0.252 CAH LY9 8 LY9 CAI CAI C 0 1 N N R 27.670 -26.327 59.778 1.235 0.686 0.149 CAI LY9 9 LY9 CAJ CAJ C 0 1 N N N 28.511 -26.905 58.625 2.470 -0.035 -0.325 CAJ LY9 10 LY9 OAK OAK O 0 1 N N N 28.825 -26.133 57.697 3.257 -0.477 0.479 OAK LY9 11 LY9 OAL OAL O 0 1 N N N 29.641 -25.721 61.037 0.102 -1.447 0.250 OAL LY9 12 LY9 HOAB HOAB H 0 0 N N N 26.170 -27.291 62.623 -1.438 1.938 -1.129 HOAB LY9 13 LY9 HOAC HOAC H 0 0 N N N 27.820 -24.631 58.792 1.315 -0.023 2.044 HOAC LY9 14 LY9 HOAD HOAD H 0 0 N N N 29.339 -28.342 57.914 3.503 -0.656 -1.894 HOAD LY9 15 LY9 HOAE HOAE H 0 0 N N N 28.856 -26.126 65.216 -3.441 -1.955 0.110 HOAE LY9 16 LY9 HAG HAG H 0 1 N N N 27.615 -24.901 62.294 -1.173 0.578 1.422 HAG LY9 17 LY9 HAH HAH H 0 1 N N N 28.662 -27.582 61.200 -0.087 -0.140 -1.338 HAH LY9 18 LY9 HAI HAI H 0 1 N N N 26.705 -26.855 59.795 1.193 1.674 -0.308 HAI LY9 19 LY9 HOAL HOAL H 0 0 N N N 30.181 -26.006 60.309 0.178 -1.500 1.213 HOAL LY9 20 # # 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 LY9 CAF OAA DOUB N N 1 LY9 OAB CAG SING N N 2 LY9 OAB HOAB SING N N 3 LY9 OAC CAI SING N N 4 LY9 OAC HOAC SING N N 5 LY9 CAJ OAD SING N N 6 LY9 OAD HOAD SING N N 7 LY9 CAF OAE SING N N 8 LY9 OAE HOAE SING N N 9 LY9 CAG CAF SING N N 10 LY9 CAH CAG SING N N 11 LY9 CAG HAG SING N N 12 LY9 CAI CAH SING N N 13 LY9 OAL CAH SING N N 14 LY9 CAH HAH SING N N 15 LY9 CAJ CAI SING N N 16 LY9 CAI HAI SING N N 17 LY9 OAK CAJ DOUB N N 18 LY9 OAL HOAL SING N N 19 # # 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 LY9 SMILES ACDLabs 12.01 "O=C(O)C(O)C(O)C(O)C(=O)O" LY9 SMILES_CANONICAL CACTVS 3.370 "O[C@@H]([C@@H](O)C(O)=O)[C@@H](O)C(O)=O" LY9 SMILES CACTVS 3.370 "O[CH]([CH](O)C(O)=O)[CH](O)C(O)=O" LY9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[C@@H](C([C@H](C(=O)O)O)O)(C(=O)O)O" LY9 SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)O)(C(C(=O)O)O)O" LY9 InChI InChI 1.03 "InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m1/s1" LY9 InChIKey InChI 1.03 NPTTZSYLTYJCPR-PWNYCUMCSA-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 LY9 "SYSTEMATIC NAME" ACDLabs 12.01 "L-arabinaric acid" LY9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R,4R)-2,3,4-trihydroxypentanedioic 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 LY9 "Create component" 2010-09-27 RCSB LY9 "Modify descriptor" 2011-06-04 RCSB LY9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LY9 _pdbx_chem_comp_synonyms.name L-Lyxarate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##