15OTA_AQQ_A_301
2  RCSB PDB12191704023D
3Coordinates from PDB:5OTA:A:301 Model:1 without hydrogens
4 14 13  0  0  0  0            999 V2000
5    5.8840   19.2790  -12.2500   O 0  0  0  0  0  0  0  0  0  0  0  0
6    5.7380   20.4790  -11.9630   C 0  0  0  0  0  0  0  0  0  0  0  0
7    4.3180   21.0350  -11.6900   C 0  0  0  0  0  0  0  0  0  0  0  0
8    3.7970   21.7700  -12.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
9    3.3440   19.9980  -11.2840   N 0  0  0  0  0  0  0  0  0  0  0  0
10    3.6080   19.2440  -10.0910   C 0  0  0  0  0  0  0  0  0  0  0  0
11    2.4760   18.2210   -9.9300   C 0  0  0  0  0  0  0  0  0  0  0  0
12    2.5900   17.2110   -9.1740   O 0  0  0  0  0  0  0  0  0  0  0  0
13    1.3780   18.4020  -10.5310   O 0  0  0  0  0  0  0  0  0  0  0  0
14    3.6190   20.2040   -8.8850   C 0  0  0  0  0  0  0  0  0  0  0  0
15    4.2380   19.7250   -7.5770   C 0  0  0  0  0  0  0  0  0  0  0  0
16    4.0350   20.8160   -6.5390   C 0  0  0  0  0  0  0  0  0  0  0  0
17    4.3150   20.3510   -5.1770   N 0  0  0  0  0  0  0  0  0  0  0  0
18    6.7650   21.2220  -11.8990   O 0  0  0  0  0  0  0  0  0  0  0  0
19  4  3  1  0  0  0  0
20  1  2  2  0  0  0  0
21  2 14  1  0  0  0  0
22  2  3  1  0  0  0  0
23  3  5  1  0  0  0  0
24  5  6  1  0  0  0  0
25  9  7  2  0  0  0  0
26  6  7  1  0  0  0  0
27  6 10  1  0  0  0  0
28  7  8  1  0  0  0  0
29 10 11  1  0  0  0  0
30 11 12  1  0  0  0  0
31 12 13  1  0  0  0  0
32A    1
33O
34A    2
35C
36A    3
37CA
38A    4
39CB
40A    5
41N
42A    6
43CAN
44A    7
45CAL
46A    8
47OAF
48A    9
49OAD
50A   10
51CAI
52A   11
53CAH
54A   12
55CAG
56A   13
57NAB
58A   14
59OXT
60M  END
61>  <InstanceId>
625OTA_AQQ_A_301
63
64>  <ChemCompId>
65AQQ
66
67>  <PdbId>
685OTA
69
70>  <ChainId>
71A
72
73>  <ResidueNumber>
74301
75
76>  <InsertionCode>
77
78
79>  <Model>
801
81
82>  <AltIds>
83
84
85>  <MissingHeavyAtoms>
860
87
88>  <ObservedFormula>
89C8 N2 O4
90
91>  <Name>
92(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
93
94>  <SystematicName>
95(2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
96
97>  <Synonyms>
98
99
100>  <Type>
101NON-POLYMER
102
103>  <Formula>
104C8 H16 N2 O4
105
106>  <MolecularWeight>
107204.224
108
109>  <ModifiedDate>
1102017-12-15
111
112>  <Parent>
113
114
115>  <OneLetterCode>
116
117
118>  <SubcomponentList>
119
120
121>  <AmbiguousFlag>
122N
123
124>  <InChI>
125InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1
126
127>  <InChIKey>
128ZQKXJZFWRBQTIO-RITPCOANSA-N
129
130>  <SMILES>
131C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O
132
133$$$$
134