14CUP_ZYB_A_2971
2  RCSB PDB12061712063D
3Coordinates from PDB:4CUP:A:2971 Model:1 without hydrogens
4 11 11  0  0  0  0            999 V2000
5   13.1010   41.4290   28.0430   F 0  0  0  0  0  0  0  0  0  0  0  0
6   12.7060   41.7250   29.2520   C 0  0  0  0  0  0  0  0  0  0  0  0
7   13.5850   41.6320   30.2930   C 0  0  0  0  0  0  0  0  0  0  0  0
8   11.4200   42.1250   29.4830   C 0  0  0  0  0  0  0  0  0  0  0  0
9   11.0190   42.4450   30.7490   C 0  0  0  0  0  0  0  0  0  0  0  0
10   11.8840   42.3520   31.8050   C 0  0  0  0  0  0  0  0  0  0  0  0
11   13.1730   41.9550   31.5650   C 0  0  0  0  0  0  0  0  0  0  0  0
12   11.4640   42.7030   33.2140   C 0  0  0  0  0  0  0  0  0  0  0  0
13   12.3230   43.2720   34.1650   N 0  0  0  0  0  0  0  0  0  0  0  0
14   10.2880   42.5240   33.6550   N 0  0  0  0  0  0  0  0  0  0  0  0
15    9.3460   41.9830   32.8970   O 0  0  0  0  0  0  0  0  0  0  0  0
16  1  2  1  0  0  0  0
17  2  3  1  0  0  0  0
18  2  4  2  0  0  0  0
19  3  7  2  0  0  0  0
20  4  5  1  0  0  0  0
21  5  6  2  0  0  0  0
22  6  7  1  0  0  0  0
23  6  8  1  0  0  0  0
24  8  9  1  0  0  0  0
25  8 10  2  0  0  0  0
26 10 11  1  0  0  0  0
27A    1
28F
29A    2
30C2
31A    3
32C1
33A    4
34C3
35A    5
36C4
37A    6
38C5
39A    7
40C
41A    8
42C6
43A    9
44N
45A   10
46N1
47A   11
48O
49M  END
50>  <InstanceId>
514CUP_ZYB_A_2971
52
53>  <ChemCompId>
54ZYB
55
56>  <PdbId>
574CUP
58
59>  <ChainId>
60A
61
62>  <ResidueNumber>
632971
64
65>  <InsertionCode>
66
67
68>  <Model>
691
70
71>  <AltIds>
72
73
74>  <MissingHeavyAtoms>
750
76
77>  <ObservedFormula>
78C7 N2 O F
79
80>  <Name>
814-Fluorobenzamidoxime
82
83>  <SystematicName>
844-fluoranyl-N'-oxidanyl-benzenecarboximidamide
85
86>  <Synonyms>
87
88
89>  <Type>
90non-polymer
91
92>  <Formula>
93C7 H7 F N2 O
94
95>  <MolecularWeight>
96154.142
97
98>  <ModifiedDate>
992014-03-28
100
101>  <Parent>
102
103
104>  <OneLetterCode>
105
106
107>  <SubcomponentList>
108
109
110>  <AmbiguousFlag>
111N
112
113>  <InChI>
114InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
115
116>  <InChIKey>
117OSUPWUQRPLIJKX-UHFFFAOYSA-N
118
119>  <SMILES>
120c1cc(ccc1/C(=N/O)/N)F
121
122$$$$
123