15FC4_5WK_A_403
2  RCSB PDB12061717373D
3Coordinates from PDB:5FC4:A:403 Model:1 without hydrogens
4 18 19  0  0  0  0            999 V2000
5    1.3130    8.6200    2.0340   C 0  0  0  0  0  0  0  0  0  0  0  0
6    2.4040   14.2360   -0.3170   O 0  0  0  0  0  0  0  0  0  0  0  0
7    2.7270   13.5590   -1.5170   C 0  0  0  0  0  0  0  0  0  0  0  0
8    3.1190   14.2710   -2.5900   C 0  0  0  0  0  0  0  0  0  0  0  0
9    3.3720   13.6250   -3.7280   C 0  0  0  0  0  0  0  0  0  0  0  0
10    3.3240   12.2790   -3.8470   C 0  0  0  0  0  0  0  0  0  0  0  0
11    2.9020   11.4450   -2.7850   C 0  0  0  0  0  0  0  0  0  0  0  0
12    2.5860   12.1380   -1.5080   C 0  0  0  0  0  0  0  0  0  0  0  0
13    2.1790   11.3510   -0.2730   C 0  0  0  0  0  0  0  0  0  0  0  0
14    1.9630    9.9430   -0.0940   C 0  0  0  0  0  0  0  0  0  0  0  0
15    1.6880    9.8040    1.2580   C 0  0  0  0  0  0  0  0  0  0  0  0
16    1.7210   10.9750    1.8400   N 0  0  0  0  0  0  0  0  0  0  0  0
17    2.0730   11.9230    0.9700   N 0  0  0  0  0  0  0  0  0  0  0  0
18    0.8690    7.7050    1.1900   F 0  0  0  0  0  0  0  0  0  0  0  0
19    0.2690    8.9240    2.7480   F 0  0  0  0  0  0  0  0  0  0  0  0
20    2.3700    8.2360    3.0090   C 0  0  0  0  0  0  0  0  0  0  0  0
21    2.0930    6.9220    3.1630   F 0  0  0  0  0  0  0  0  0  0  0  0
22    3.5590    8.3890    2.4430   F 0  0  0  0  0  0  0  0  0  0  0  0
23  6  5  2  0  0  0  0
24  6  7  1  0  0  0  0
25  5  4  1  0  0  0  0
26  7  8  2  0  0  0  0
27  4  3  2  0  0  0  0
28  3  8  1  0  0  0  0
29  3  2  1  0  0  0  0
30  8  9  1  0  0  0  0
31  9 10  1  0  0  0  0
32  9 13  2  0  0  0  0
33 10 11  2  0  0  0  0
34 13 12  1  0  0  0  0
35 14  1  1  0  0  0  0
36 11 12  1  0  0  0  0
37 11  1  1  0  0  0  0
38  1 15  1  0  0  0  0
39  1 16  1  0  0  0  0
40 18 16  1  0  0  0  0
41 16 17  1  0  0  0  0
42A    1
43C10
44A    2
45O
46A    3
47C01
48A    4
49C02
50A    5
51C03
52A    6
53C04
54A    7
55C05
56A    8
57C06
58A    9
59C07
60A   10
61C08
62A   11
63C09
64A   12
65N01
66A   13
67N
68A   14
69F01
70A   15
71F02
72A   16
73C
74A   17
75F03
76A   18
77F
78M  END
79>  <InstanceId>
805FC4_5WK_A_403
81
82>  <ChemCompId>
835WK
84
85>  <PdbId>
865FC4
87
88>  <ChainId>
89A
90
91>  <ResidueNumber>
92403
93
94>  <InsertionCode>
95
96
97>  <Model>
981
99
100>  <AltIds>
101
102
103>  <MissingHeavyAtoms>
1040
105
106>  <ObservedFormula>
107C11 N2 O F4
108
109>  <Name>
1102-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
111
112>  <SystematicName>
1132-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
114
115>  <Synonyms>
116
117
118>  <Type>
119NON-POLYMER
120
121>  <Formula>
122C11 H8 F4 N2 O
123
124>  <MolecularWeight>
125260.188
126
127>  <ModifiedDate>
1282016-02-26
129
130>  <Parent>
131
132
133>  <OneLetterCode>
134
135
136>  <SubcomponentList>
137
138
139>  <AmbiguousFlag>
140N
141
142>  <InChI>
143InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)
144
145>  <InChIKey>
146AZBWBPKELVSJMM-UHFFFAOYSA-N
147
148>  <SMILES>
149c1ccc(c(c1)c2cc([nH]n2)C(C(F)F)(F)F)O
150
151$$$$
152