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