data_NFQ # _chem_comp.id NFQ _chem_comp.name "N-[(E)-iminomethyl]-L-aspartic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-formimino-L-Aspartate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 160.128 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NFQ _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 3MDW _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 NFQ C C C 0 1 N N N 9.375 -10.670 -20.984 1.490 -1.061 -0.000 C NFQ 1 NFQ N N N 0 1 N N N 11.518 -11.830 -21.409 0.402 0.976 -0.746 N NFQ 2 NFQ O1 O1 O 0 1 N N N 9.710 -10.665 -19.780 1.594 -2.185 0.726 O1 NFQ 3 NFQ O2 O2 O 0 1 N N N 8.303 -10.114 -21.328 2.366 -0.760 -0.776 O2 NFQ 4 NFQ CA CA C 0 1 N N S 10.313 -11.260 -22.063 0.278 -0.179 0.148 CA NFQ 5 NFQ CB CB C 0 1 N N N 9.543 -12.303 -22.907 -0.979 -0.972 -0.217 CB NFQ 6 NFQ CF CF C 0 1 N N N 12.698 -12.202 -22.216 1.097 2.085 -0.339 CF NFQ 7 NFQ NF NF N 0 1 N N N 13.800 -12.464 -21.667 1.642 2.112 0.833 NF NFQ 8 NFQ CG CG C 0 1 N N N 9.018 -11.797 -24.263 -2.200 -0.130 0.048 CG NFQ 9 NFQ OD1 OD1 O 0 1 N N N 9.760 -11.110 -25.007 -2.077 0.991 0.484 OD1 NFQ 10 NFQ OD2 OD2 O 0 1 N N N 7.849 -12.129 -24.588 -3.423 -0.623 -0.200 OD2 NFQ 11 NFQ HN HN H 0 1 N N N 11.531 -11.963 -20.418 -0.007 0.955 -1.625 HN NFQ 12 NFQ HO1 HO1 H 0 1 N N N 9.053 -10.207 -19.270 2.388 -2.721 0.594 HO1 NFQ 13 NFQ HA HA H 0 1 N N N 10.653 -10.473 -22.752 0.203 0.166 1.179 HA NFQ 14 NFQ HB HB H 0 1 N N N 10.229 -13.139 -23.108 -0.945 -1.241 -1.272 HB NFQ 15 NFQ HBA HBA H 0 1 N N N 8.675 -12.631 -22.317 -1.024 -1.878 0.388 HBA NFQ 16 NFQ HF HF H 0 1 N N N 12.614 -12.250 -23.292 1.189 2.936 -0.998 HF NFQ 17 NFQ HNF HNF H 0 1 N N N 14.505 -12.699 -22.336 2.134 2.897 1.121 HNF NFQ 18 NFQ HOD2 HOD2 H 0 0 N N N 7.649 -11.782 -25.449 -4.175 -0.046 -0.014 HOD2 NFQ 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 NFQ CA C SING N N 1 NFQ O2 C DOUB N N 2 NFQ C O1 SING N N 3 NFQ CF N SING N N 4 NFQ CA N SING N N 5 NFQ N HN SING N N 6 NFQ O1 HO1 SING N N 7 NFQ CB CA SING N N 8 NFQ CA HA SING N N 9 NFQ CG CB SING N N 10 NFQ CB HB SING N N 11 NFQ CB HBA SING N N 12 NFQ CF NF DOUB N N 13 NFQ CF HF SING N N 14 NFQ NF HNF SING N N 15 NFQ OD1 CG DOUB N N 16 NFQ OD2 CG SING N N 17 NFQ OD2 HOD2 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 NFQ SMILES ACDLabs 12.01 "O=C(O)C(NC=[N@H])CC(=O)O" NFQ SMILES_CANONICAL CACTVS 3.370 "OC(=O)C[C@H](NC=N)C(O)=O" NFQ SMILES CACTVS 3.370 "OC(=O)C[CH](NC=N)C(O)=O" NFQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C/N[C@@H](CC(=O)O)C(=O)O" NFQ SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)NC=N)C(=O)O" NFQ InChI InChI 1.03 "InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1" NFQ InChIKey InChI 1.03 XTPIFIMCFHNJOH-VKHMYHEASA-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 NFQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(E)-iminomethyl]-L-aspartic acid" NFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-methanimidamidobutanedioic 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 NFQ "Create component" 2010-04-12 RCSB NFQ "Modify descriptor" 2011-06-04 RCSB NFQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NFQ _pdbx_chem_comp_synonyms.name N-formimino-L-Aspartate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##