12R2N_KYN_A_427 2 RCSB PDB12061706523D 3Coordinates from PDB:2R2N:A:427 Model:1 without hydrogens 4 15 15 0 0 0 0 999 V2000 5 6.0820 17.7120 51.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 6 4.5760 16.2310 52.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 7 6.9880 18.8170 51.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 8 7.0510 14.4080 52.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 9 9.0480 12.8490 52.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 10 6.2620 13.5310 53.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 11 5.9640 16.6130 52.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 12 6.7890 15.4400 51.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 13 9.3420 13.6480 53.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 14 9.8690 15.3110 55.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 15 10.6030 13.6480 53.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 16 8.3670 14.4540 53.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 17 10.8630 14.4860 54.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 18 8.6110 15.2980 54.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 19 5.3410 17.6470 50.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 20 7 1 1 0 0 0 0 21 15 1 2 0 0 0 0 22 1 3 1 0 0 0 0 23 2 7 1 0 0 0 0 24 12 4 1 0 0 0 0 25 6 4 2 0 0 0 0 26 4 8 1 0 0 0 0 27 9 5 1 0 0 0 0 28 8 7 1 0 0 0 0 29 11 9 2 0 0 0 0 30 12 9 1 0 0 0 0 31 10 13 2 0 0 0 0 32 10 14 1 0 0 0 0 33 13 11 1 0 0 0 0 34 14 12 2 0 0 0 0 35A 1 36C 37A 2 38N 39A 3 40OXT 41A 4 42C1 43A 5 44N1 45A 6 46O2 47A 7 48CA 49A 8 50CB 51A 9 52CG 53A 10 54CZ 55A 11 56CD1 57A 12 58CD2 59A 13 60CE1 61A 14 62CE2 63A 15 64O 65M END 66> <InstanceId> 672R2N_KYN_A_427 68 69> <ChemCompId> 70KYN 71 72> <PdbId> 732R2N 74 75> <ChainId> 76A 77 78> <ResidueNumber> 79427 80 81> <InsertionCode> 82 83 84> <Model> 851 86 87> <AltIds> 88 89 90> <MissingHeavyAtoms> 910 92 93> <ObservedFormula> 94C10 N2 O3 95 96> <Name> 97(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid 98 99> <SystematicName> 100(2S)-4-(2-aminophenyl)-2-azanyl-4-oxidanylidene-butanoic acid 101 102> <Synonyms> 103L-KYNURENINE 104 105> <Type> 106L-PEPTIDE LINKING 107 108> <Formula> 109C10 H12 N2 O3 110 111> <MolecularWeight> 112208.214 113 114> <ModifiedDate> 1152013-05-01 116 117> <Parent> 118TRP 119 120> <OneLetterCode> 121W 122 123> <SubcomponentList> 124 125 126> <AmbiguousFlag> 127N 128 129> <InChI> 130InChI=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 131 132> <InChIKey> 133YGPSJZOEDVAXAB-QMMMGPOBSA-N 134 135> <SMILES> 136c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N 137 138$$$$ 139