data_NFK # _chem_comp.id NFK _chem_comp.name "N'-Formylkynurenine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 236.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NFK _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 5TI9 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 NFK O O O 0 1 N N N Y N Y 33.330 -22.471 -29.480 4.783 0.356 0.548 O NFK 1 NFK C C C 0 1 N N N Y N Y 33.425 -22.367 -28.231 4.021 0.070 -0.345 C NFK 2 NFK OXT OXT O 0 1 N Y N Y N Y 34.404 -21.769 -27.724 4.352 0.332 -1.619 OXT NFK 3 NFK CA CA C 0 1 N N S Y N N 32.360 -22.957 -27.345 2.702 -0.587 -0.028 CA NFK 4 NFK N N N 0 1 N N N Y Y N 32.860 -23.258 -26.049 2.767 -1.198 1.306 N NFK 5 NFK CB CB C 0 1 N N N N N N 31.223 -21.987 -27.207 1.590 0.463 -0.055 CB NFK 6 NFK CG CG C 0 1 N N N N N N 29.946 -22.755 -27.290 0.257 -0.213 0.140 CG NFK 7 NFK OD1 OD1 O 0 1 N N N N N N 29.905 -23.744 -27.999 0.202 -1.416 0.285 OD1 NFK 8 NFK CD2 CD2 C 0 1 Y N N N N N 28.703 -22.372 -26.524 -0.975 0.585 0.153 CD2 NFK 9 NFK CAJ CAJ C 0 1 Y N N N N N 28.357 -21.039 -26.316 -0.911 1.982 0.090 CAJ NFK 10 NFK CAH CAH C 0 1 Y N N N N N 27.198 -20.739 -25.616 -2.071 2.724 0.103 CAH NFK 11 NFK CAG CAG C 0 1 Y N N N N N 26.389 -21.761 -25.139 -3.304 2.095 0.179 CAG NFK 12 NFK CAI CAI C 0 1 Y N N N N N 26.740 -23.086 -25.360 -3.385 0.718 0.242 CAI NFK 13 NFK CAO CAO C 0 1 Y N N N N N 27.902 -23.398 -26.057 -2.228 -0.049 0.223 CAO NFK 14 NFK NAL NAL N 0 1 N N N N N N 28.297 -24.746 -26.276 -2.308 -1.436 0.280 NAL NFK 15 NFK CAF CAF C 0 1 N N N N N N 29.048 -25.344 -25.219 -3.329 -2.078 -0.322 CAF NFK 16 NFK OAB OAB O 0 1 N N N N N N 29.493 -26.479 -25.163 -4.125 -1.456 -0.993 OAB NFK 17 NFK HXT H1 H 0 1 N Y N Y N Y 34.977 -21.457 -28.414 5.210 0.751 -1.773 H1 NFK 18 NFK HA H2 H 0 1 N N N Y N N 31.982 -23.875 -27.818 2.493 -1.357 -0.771 H2 NFK 19 NFK H H3 H 0 1 N N N Y Y N 32.127 -23.647 -25.490 3.451 -1.940 1.331 H3 NFK 20 NFK H2 H4 H 0 1 N Y N Y Y N 33.607 -23.918 -26.125 2.960 -0.504 2.012 H4 NFK 21 NFK H6 H6 H 0 1 N N N N N N 31.287 -21.473 -26.236 1.752 1.184 0.746 H6 NFK 22 NFK H7 H7 H 0 1 N N N N N N 31.265 -21.245 -28.018 1.599 0.978 -1.015 H7 NFK 23 NFK H8 H8 H 0 1 N N N N N N 28.985 -20.247 -26.696 0.047 2.477 0.032 H8 NFK 24 NFK H9 H9 H 0 1 N N N N N N 26.925 -19.709 -25.442 -2.020 3.802 0.054 H9 NFK 25 NFK H10 H10 H 0 1 N N N N N N 25.486 -21.525 -24.596 -4.208 2.687 0.189 H10 NFK 26 NFK H11 H11 H 0 1 N N N N N N 26.107 -23.878 -24.989 -4.350 0.237 0.302 H11 NFK 27 NFK H12 H12 H 0 1 N N N N N N 28.065 -25.241 -27.113 -1.629 -1.942 0.754 H12 NFK 28 NFK H13 H13 H 0 1 N N N N N N 29.247 -24.715 -24.364 -3.438 -3.146 -0.208 H13 NFK 29 # 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 NFK O C DOUB N N 1 NFK C OXT SING N N 2 NFK C CA SING N N 3 NFK OD1 CG DOUB N N 4 NFK CA CB SING N N 5 NFK CA N SING N N 6 NFK CG CB SING N N 7 NFK CG CD2 SING N N 8 NFK CD2 CAJ DOUB Y N 9 NFK CD2 CAO SING Y N 10 NFK CAJ CAH SING Y N 11 NFK NAL CAO SING N N 12 NFK NAL CAF SING N N 13 NFK CAO CAI DOUB Y N 14 NFK CAH CAG DOUB Y N 15 NFK CAI CAG SING Y N 16 NFK CAF OAB DOUB N N 17 NFK OXT HXT SING N N 18 NFK CA HA SING N N 19 NFK N H SING N N 20 NFK N H2 SING N N 21 NFK CB H6 SING N N 22 NFK CB H7 SING N N 23 NFK CAJ H8 SING N N 24 NFK CAH H9 SING N N 25 NFK CAG H10 SING N N 26 NFK CAI H11 SING N N 27 NFK NAL H12 SING N N 28 NFK CAF H13 SING N N 29 # 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 NFK SMILES ACDLabs 12.01 "O=C(O)C(CC(c1ccccc1NC=O)=O)N" NFK InChI InChI 1.03 "InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1" NFK InChIKey InChI 1.03 BYHJHXPTQMMKCA-QMMMGPOBSA-N NFK SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O" NFK SMILES CACTVS 3.385 "N[CH](CC(=O)c1ccccc1NC=O)C(O)=O" NFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O" NFK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=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 NFK "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid" NFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-4-(2-formamidophenyl)-4-oxidanylidene-butanoic 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 NFK "Create component" 2016-10-04 RCSB NFK "Initial release" 2016-10-26 RCSB NFK "Modify synonyms" 2021-03-01 PDBE NFK "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NFK _pdbx_chem_comp_synonyms.name "(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #