data_XQB # _chem_comp.id XQB _chem_comp.name "2-imino,3-carboxy,5-hydroxy,6-oxo hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-29 _chem_comp.pdbx_modified_date 2018-04-20 _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 203.149 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XQB _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 6F48 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 XQB OAE O1 O 0 1 N N N 9.852 2.239 10.230 -2.872 -0.506 1.130 OAE XQB 1 XQB CAJ C1 C 0 1 N N N 9.992 1.631 11.317 -2.765 0.443 0.381 CAJ XQB 2 XQB OAC O2 O 0 1 N N N 8.995 1.079 11.862 -3.851 1.170 0.056 OAC XQB 3 XQB CAL C2 C 0 1 N N N 11.233 1.604 11.834 -1.438 0.805 -0.172 CAL XQB 4 XQB NAA N1 N 0 1 N N N 12.179 2.233 11.158 -1.325 1.806 -0.962 NAA XQB 5 XQB CAN C3 C 0 1 N N S 11.706 0.996 13.121 -0.222 -0.005 0.196 CAN XQB 6 XQB CAK C4 C 0 1 N N N 11.041 1.733 14.243 -0.366 -1.403 -0.346 CAK XQB 7 XQB OAF O3 O 0 1 N N N 9.904 1.348 14.590 -1.355 -1.711 -0.968 OAF XQB 8 XQB OAD O4 O 0 1 N N N 11.623 2.700 14.784 0.604 -2.307 -0.139 OAD XQB 9 XQB CAI C5 C 0 1 N N N 11.398 -0.473 13.370 1.026 0.648 -0.402 CAI XQB 10 XQB CAM C6 C 0 1 N N S 12.040 -1.605 12.582 2.272 -0.102 0.074 CAM XQB 11 XQB OAG O5 O 0 1 N N N 12.687 -2.503 13.499 2.408 0.050 1.488 OAG XQB 12 XQB CAH C7 C 0 1 N N N 12.971 -1.165 11.476 3.490 0.463 -0.611 CAH XQB 13 XQB OAB O6 O 0 1 N N N 13.142 -1.908 10.524 4.382 0.945 0.045 OAB XQB 14 XQB H1 H1 H 0 1 N N N 8.223 1.217 11.325 -4.694 0.897 0.445 H1 XQB 15 XQB H2 H2 H 0 1 N N N 13.062 2.196 11.626 -0.457 2.043 -1.324 H2 XQB 16 XQB H3 H3 H 0 1 N N N 12.794 1.141 13.200 -0.126 -0.044 1.281 H3 XQB 17 XQB H4 H4 H 0 1 N N N 11.069 3.062 15.466 0.466 -3.191 -0.506 H4 XQB 18 XQB H5 H5 H 0 1 N N N 10.313 -0.583 13.226 0.971 0.607 -1.490 H5 XQB 19 XQB H6 H6 H 0 1 N N N 11.649 -0.659 14.425 1.082 1.688 -0.080 H6 XQB 20 XQB H7 H7 H 0 1 N N N 11.219 -2.157 12.102 2.175 -1.159 -0.171 H7 XQB 21 XQB H8 H8 H 0 1 N N N 12.074 -2.758 14.179 2.499 0.968 1.779 H8 XQB 22 XQB H9 H9 H 0 1 N N N 13.475 -0.211 11.528 3.565 0.436 -1.688 H9 XQB 23 # 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 XQB OAE CAJ DOUB N N 1 XQB OAB CAH DOUB N N 2 XQB NAA CAL DOUB N N 3 XQB CAJ CAL SING N N 4 XQB CAJ OAC SING N N 5 XQB CAH CAM SING N N 6 XQB CAL CAN SING N N 7 XQB CAM CAI SING N N 8 XQB CAM OAG SING N N 9 XQB CAN CAI SING N N 10 XQB CAN CAK SING N N 11 XQB CAK OAF DOUB N N 12 XQB CAK OAD SING N N 13 XQB OAC H1 SING N N 14 XQB NAA H2 SING N N 15 XQB CAN H3 SING N N 16 XQB OAD H4 SING N N 17 XQB CAI H5 SING N N 18 XQB CAI H6 SING N N 19 XQB CAM H7 SING N N 20 XQB OAG H8 SING N N 21 XQB CAH H9 SING N N 22 # 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 XQB InChI InChI 1.03 "InChI=1S/C7H9NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h2-4,8,10H,1H2,(H,11,12)(H,13,14)/b8-5-/t3-,4-/m0/s1" XQB InChIKey InChI 1.03 VTUFCOFLPXRECR-HFOCJQNASA-N XQB SMILES_CANONICAL CACTVS 3.385 "O[C@@H](C[C@H](C(O)=O)C(=N)C(O)=O)C=O" XQB SMILES CACTVS 3.385 "O[CH](C[CH](C(O)=O)C(=N)C(O)=O)C=O" XQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/[C@H](C[C@@H](C=O)O)C(=O)O)\C(=O)O" XQB SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C=O)O)C(C(=N)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 XQB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-2-azanylidene-3-[(2~{S})-2-oxidanyl-3-oxidanylidene-propyl]butanedioic 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 XQB "Create component" 2017-11-29 EBI XQB "Initial release" 2018-04-25 RCSB #