13PD8_HA7_A_261
2  RCSB PDB12061710143D
3Coordinates from PDB:3PD8:A:261 Model:1 without hydrogens
4 13 14  0  0  0  0            999 V2000
5   45.0650   27.2480   40.7940   C 0  0  0  0  0  0  0  0  0  0  0  0
6   45.0290   28.4860   41.2780   N 0  0  0  0  0  0  0  0  0  0  0  0
7   45.8960   28.5100   42.4220   O 0  0  0  0  0  0  0  0  0  0  0  0
8   45.9020   26.4610   41.5590   C 0  0  0  0  0  0  0  0  0  0  0  0
9   47.8050   25.2590   43.2220   N 0  0  0  0  0  0  0  0  0  0  0  0
10   45.8670   27.4050   45.2540   O 0  0  0  0  0  0  0  0  0  0  0  0
11   46.2170   24.9930   41.3660   C 0  0  0  0  0  0  0  0  0  0  0  0
12   47.4810   26.0150   45.8960   O 0  0  0  0  0  0  0  0  0  0  0  0
13   46.6830   24.4470   42.7190   C 0  0  0  0  0  0  0  0  0  0  0  0
14   44.4490   26.8460   39.8120   O 0  0  0  0  0  0  0  0  0  0  0  0
15   47.4060   26.6370   43.5940   C 0  0  0  0  0  0  0  0  0  0  0  0
16   46.4150   27.2500   42.5780   C 0  0  0  0  0  0  0  0  0  0  0  0
17   46.8580   26.6780   45.0370   C 0  0  0  0  0  0  0  0  0  0  0  0
18  1  2  2  0  0  0  0
19  1  4  1  0  0  0  0
20  2  3  1  0  0  0  0
21  3 12  1  0  0  0  0
22  4 12  2  0  0  0  0
23  5 11  1  0  0  0  0
24  7  4  1  0  0  0  0
25  7  9  1  0  0  0  0
26  9  5  1  0  0  0  0
27 10  1  1  0  0  0  0
28 11 13  1  0  0  0  0
29 12 11  1  0  0  0  0
30 13  6  2  0  0  0  0
31 13  8  1  0  0  0  0
32A    1
33C1
34A    2
35N1
36A    3
37O1
38A    4
39C2
40A    5
41N2
42A    6
43O2
44A    7
45C3
46A    8
47O3
48A    9
49C4
50A   10
51O4
52A   11
53C5
54A   12
55C6
56A   13
57C7
58M  END
59>  <InstanceId>
603PD8_HA7_A_261
61
62>  <ChemCompId>
63HA7
64
65>  <PdbId>
663PD8
67
68>  <ChainId>
69A
70
71>  <ResidueNumber>
72261
73
74>  <InsertionCode>
75
76
77>  <Model>
781
79
80>  <AltIds>
81
82
83>  <MissingHeavyAtoms>
8413
85
86>  <ObservedFormula>
87C7 N2 O4
88
89>  <Name>
90(7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid
91
92>  <SystematicName>
93
94
95>  <Synonyms>
96
97
98>  <Type>
99NON-POLYMER
100
101>  <Formula>
102C7 H8 N2 O4
103
104>  <MolecularWeight>
105184.149
106
107>  <ModifiedDate>
1082012-01-05
109
110>  <Parent>
111
112
113>  <OneLetterCode>
114
115
116>  <SubcomponentList>
117
118
119>  <AmbiguousFlag>
120N
121
122>  <InChI>
123InChI=1S/C7H8N2O4/c10-6-3-1-2-8-4(7(11)12)5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)/t4-/m0/s1
124
125>  <InChIKey>
126YRSIGIYXZNQZCI-BYPYZUCNSA-N
127
128>  <SMILES>
129C1CN[C@@H](c2c1c(no2)O)C(=O)O
130
131$$$$
132