14NCG_2KW_A_601
2  RCSB PDB12061713523D
3Coordinates from PDB:4NCG:A:601 Model:1 without hydrogens
4 29 31  0  0  0  0            999 V2000
5   10.9060   12.1810   15.2640   C 0  0  0  0  0  0  0  0  0  0  0  0
6   10.2180   11.7640   16.3350   C 0  0  0  0  0  0  0  0  0  0  0  0
7   10.2410   12.5560   14.0550   C 0  0  0  0  0  0  0  0  0  0  0  0
8    8.9110   12.4570   13.9840   C 0  0  0  0  0  0  0  0  0  0  0  0
9    9.7250   10.9220   22.0720   C 0  0  0  0  0  0  0  0  0  0  0  0
10   10.1050   13.1030   21.1230   C 0  0  0  0  0  0  0  0  0  0  0  0
11   10.0430   11.7350   20.9620   C 0  0  0  0  0  0  0  0  0  0  0  0
12   10.2970   11.1600   19.7380   C 0  0  0  0  0  0  0  0  0  0  0  0
13   10.6170   11.9720   18.6700   C 0  0  0  0  0  0  0  0  0  0  0  0
14   10.7010   13.3400   18.8050   C 0  0  0  0  0  0  0  0  0  0  0  0
15   12.4010   12.2540   15.3260   C 0  0  0  0  0  0  0  0  0  0  0  0
16    8.7140   11.6690   16.2650   C 0  0  0  0  0  0  0  0  0  0  0  0
17    5.9390    9.3180   16.4390   C 0  0  0  0  0  0  0  0  0  0  0  0
18    6.5170   10.5630   14.2750   C 0  0  0  0  0  0  0  0  0  0  0  0
19    6.7150   11.9450   14.8630   C 0  0  0  0  0  0  0  0  0  0  0  0
20    6.1430    8.3980   14.1450   C 0  0  0  0  0  0  0  0  0  0  0  0
21   10.4220   13.8890   20.0330   C 0  0  0  0  0  0  0  0  0  0  0  0
22   12.9040   11.0340   15.5480   F 0  0  0  0  0  0  0  0  0  0  0  0
23    9.5070   10.2550   22.9940   N 0  0  0  0  0  0  0  0  0  0  0  0
24   10.9230   11.3880   17.4630   O 0  0  0  0  0  0  0  0  0  0  0  0
25   10.5010   15.5860   20.1730  Cl 0  0  0  0  0  0  0  0  0  0  0  0
26    8.1570   12.0180   15.0420   N 0  0  0  0  0  0  0  0  0  0  0  0
27   12.8190   12.9880   16.3920   F 0  0  0  0  0  0  0  0  0  0  0  0
28   13.0820   12.6300   14.2090   F 0  0  0  0  0  0  0  0  0  0  0  0
29    8.0450   11.3140   17.2350   O 0  0  0  0  0  0  0  0  0  0  0  0
30    6.6510   10.2920   13.0150   N 0  0  0  0  0  0  0  0  0  0  0  0
31    6.4100    8.9580   12.9200   N 0  0  0  0  0  0  0  0  0  0  0  0
32    6.2000    9.4470   15.0150   N 0  0  0  0  0  0  0  0  0  0  0  0
33    5.9100    7.2200   14.3870   O 0  0  0  0  0  0  0  0  0  0  0  0
34 27 26  1  0  0  0  0
35 27 16  1  0  0  0  0
36 26 14  2  0  0  0  0
37  4  3  2  0  0  0  0
38  4 22  1  0  0  0  0
39  3  1  1  0  0  0  0
40 16 29  2  0  0  0  0
41 16 28  1  0  0  0  0
42 24 11  1  0  0  0  0
43 14 15  1  0  0  0  0
44 14 28  1  0  0  0  0
45 15 22  1  0  0  0  0
46 28 13  1  0  0  0  0
47 22 12  1  0  0  0  0
48  1 11  1  0  0  0  0
49  1  2  2  0  0  0  0
50 11 18  1  0  0  0  0
51 11 23  1  0  0  0  0
52 12  2  1  0  0  0  0
53 12 25  2  0  0  0  0
54  2 20  1  0  0  0  0
55 20  9  1  0  0  0  0
56  9 10  2  0  0  0  0
57  9  8  1  0  0  0  0
58 10 17  1  0  0  0  0
59  8  7  2  0  0  0  0
60 17 21  1  0  0  0  0
61 17  6  2  0  0  0  0
62  7  6  1  0  0  0  0
63  7  5  1  0  0  0  0
64  5 19  3  0  0  0  0
65A    1
66C8
67A    2
68C7
69A    3
70C9
71A    4
72C10
73A    5
74C6
75A    6
76C5
77A    7
78C4
79A    8
80C3
81A    9
82C2
83A   10
84C1
85A   11
86C13
87A   12
88C12
89A   13
90C24
91A   14
92C18
93A   15
94C17
95A   16
96C21
97A   17
98C
99A   18
100F
101A   19
102N
103A   20
104O
105A   21
106CL
107A   22
108N11
109A   23
110F14
111A   24
112F15
113A   25
114O16
115A   26
116N19
117A   27
118N20
119A   28
120N22
121A   29
122O23
123M  END
124>  <InstanceId>
1254NCG_2KW_A_601
126
127>  <ChemCompId>
1282KW
129
130>  <PdbId>
1314NCG
132
133>  <ChainId>
134A
135
136>  <ResidueNumber>
137601
138
139>  <InsertionCode>
140
141
142>  <Model>
1431
144
145>  <AltIds>
146
147
148>  <MissingHeavyAtoms>
1490
150
151>  <ObservedFormula>
152C17 N5 O3 F3 Cl
153
154>  <Name>
1553-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile
156
157>  <SystematicName>
1583-chloranyl-5-[1-[(4-methyl-5-oxidanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxidanylidene-4-(trifluoromethyl)pyridin-3-yl]oxy-benzenecarbonitrile
159
160>  <Synonyms>
161
162
163>  <Type>
164NON-POLYMER
165
166>  <Formula>
167C17 H11 Cl F3 N5 O3
168
169>  <MolecularWeight>
170425.749
171
172>  <ModifiedDate>
1732014-02-07
174
175>  <Parent>
176
177
178>  <OneLetterCode>
179
180
181>  <SubcomponentList>
182
183
184>  <AmbiguousFlag>
185N
186
187>  <InChI>
188InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
189
190>  <InChIKey>
191ZIAOVIPSKUPPQW-UHFFFAOYSA-N
192
193>  <SMILES>
194CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F
195
196$$$$
197