data_KYN # _chem_comp.id KYN _chem_comp.name "(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms L-KYNURENINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-05-16 _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 208.214 _chem_comp.one_letter_code W _chem_comp.three_letter_code KYN _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 3E2Z _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 KYN C C C 0 1 N N N Y N Y 20.975 -29.229 9.055 -3.512 0.418 0.172 C KYN 1 KYN N N N 0 1 N N N Y Y N 19.903 -29.713 7.059 -2.383 -1.334 -1.077 N KYN 2 KYN OXT O O 0 1 N Y N Y N Y 21.127 -29.714 10.187 -3.862 0.994 1.333 OXT KYN 3 KYN C1 C1 C 0 1 N N N N N N 22.556 -31.195 6.247 0.184 -0.481 0.069 C1 KYN 4 KYN N1 N1 N 0 1 N N N N N N 24.793 -29.565 6.700 2.536 -2.043 0.412 N1 KYN 5 KYN O2 O2 O 0 1 N N N N N N 21.653 -31.982 6.035 0.062 -1.683 0.176 O2 KYN 6 KYN CA CA C 0 1 N N S Y N N 21.000 -30.140 7.888 -2.295 -0.468 0.106 CA KYN 7 KYN CB CB C 0 1 N N N N N N 22.317 -29.989 7.132 -1.038 0.399 0.011 CB KYN 8 KYN CG CG C 0 1 Y N N N N N 24.958 -30.623 5.876 2.666 -0.684 0.170 CG KYN 9 KYN CZ CZ C 0 1 Y N N N N N 25.280 -32.796 4.187 2.928 2.041 -0.315 CZ KYN 10 KYN CD1 CD1 C 0 1 Y N N N N N 26.195 -30.870 5.294 3.926 -0.105 0.093 CD1 KYN 11 KYN CD2 CD2 C 0 1 Y N N N N N 23.888 -31.455 5.619 1.522 0.117 -0.004 CD2 KYN 12 KYN CE1 CE1 C 0 1 Y N N N N N 26.358 -31.959 4.445 4.053 1.247 -0.148 CE1 KYN 13 KYN CE2 CE2 C 0 1 Y N N N N N 24.048 -32.541 4.777 1.670 1.488 -0.248 CE2 KYN 14 KYN O OXT O 0 1 N N N Y N Y 20.756 -28.035 8.949 -4.176 0.607 -0.820 O KYN 15 KYN H HN H 0 1 N N N Y Y N 19.857 -30.289 6.243 -3.170 -1.962 -1.008 H KYN 16 KYN H2 HNA H 0 1 N Y N Y Y N 19.048 -29.792 7.571 -2.431 -0.787 -1.923 H2 KYN 17 KYN HXT HO H 0 1 N Y N Y N Y 21.043 -29.029 10.840 -4.650 1.554 1.326 HXT KYN 18 KYN HN1 HN1 H 0 1 N N N N N N 23.848 -29.540 7.026 3.321 -2.579 0.605 HN1 KYN 19 KYN HN1A HN1A H 0 0 N N N N N N 25.412 -29.651 7.481 1.659 -2.459 0.387 HN1A KYN 20 KYN HA HA H 0 1 N N N Y N N 20.871 -31.184 8.210 -2.245 -1.083 1.004 HA KYN 21 KYN HB HB H 0 1 N N N N N N 23.142 -29.900 7.854 -1.018 1.103 0.842 HB KYN 22 KYN HBA HBA H 0 1 N N N N N N 22.276 -29.084 6.508 -1.046 0.948 -0.931 HBA KYN 23 KYN HZ HZ H 0 1 N N N N N N 25.399 -33.644 3.529 3.041 3.099 -0.503 HZ KYN 24 KYN HD1 HD1 H 0 1 N N N N N N 27.030 -30.217 5.501 4.808 -0.715 0.222 HD1 KYN 25 KYN HE1 HE1 H 0 1 N N N N N N 27.317 -32.153 3.989 5.036 1.692 -0.203 HE1 KYN 26 KYN HE2 HE2 H 0 1 N N N N N N 23.211 -33.194 4.577 0.797 2.111 -0.378 HE2 KYN 27 # 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 KYN CA C SING N N 1 KYN O C DOUB N N 2 KYN C OXT SING N N 3 KYN N CA SING N N 4 KYN N H SING N N 5 KYN N H2 SING N N 6 KYN OXT HXT SING N N 7 KYN CD2 C1 SING N N 8 KYN O2 C1 DOUB N N 9 KYN C1 CB SING N N 10 KYN CG N1 SING N N 11 KYN N1 HN1 SING N N 12 KYN N1 HN1A SING N N 13 KYN CB CA SING N N 14 KYN CA HA SING N N 15 KYN CB HB SING N N 16 KYN CB HBA SING N N 17 KYN CD1 CG DOUB Y N 18 KYN CD2 CG SING Y N 19 KYN CZ CE1 DOUB Y N 20 KYN CZ CE2 SING Y N 21 KYN CZ HZ SING N N 22 KYN CE1 CD1 SING Y N 23 KYN CD1 HD1 SING N N 24 KYN CE2 CD2 DOUB Y N 25 KYN CE1 HE1 SING N N 26 KYN CE2 HE2 SING N N 27 # 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 KYN SMILES ACDLabs 12.01 "O=C(c1ccccc1N)CC(C(=O)O)N" KYN InChI InChI 1.03 "InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1" KYN InChIKey InChI 1.03 YGPSJZOEDVAXAB-QMMMGPOBSA-N KYN SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(=O)c1ccccc1N)C(O)=O" KYN SMILES CACTVS 3.370 "N[CH](CC(=O)c1ccccc1N)C(O)=O" KYN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N" KYN SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)CC(C(=O)O)N)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 KYN "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" KYN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-4-(2-aminophenyl)-2-azanyl-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 KYN "Create component" 2004-05-16 RCSB KYN "Other modification" 2010-10-29 RCSB KYN "Modify aromatic_flag" 2011-06-04 RCSB KYN "Modify descriptor" 2011-06-04 RCSB KYN "Modify parent residue" 2013-05-01 RCSB KYN "Modify synonyms" 2021-03-01 PDBE KYN "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KYN _pdbx_chem_comp_synonyms.name L-KYNURENINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #