13ET7_349_A_999
2  RCSB PDB12061708303D
3Coordinates from PDB:3ET7:A:999 Model:1 without hydrogens
4 37 41  0  0  0  0            999 V2000
5   21.5830   66.1030   21.8780   O 0  0  0  0  0  0  0  0  0  0  0  0
6   21.3840   65.2620   20.7320   S 0  0  0  0  0  0  0  0  0  0  0  0
7   20.8370   65.5760   19.4620   O 0  0  0  0  0  0  0  0  0  0  0  0
8   20.5480   63.8960   21.3040   N 0  0  0  0  0  0  0  0  0  0  0  0
9   20.5270   63.3990   22.7220   C 0  0  0  0  0  0  0  0  0  0  0  0
10   19.2590   62.4560   22.8440   C 0  0  0  0  0  0  0  0  0  0  0  0
11   19.0590   61.9040   21.4120   C 0  0  0  0  0  0  0  0  0  0  0  0
12   19.5810   63.0670   20.5130   C 0  0  0  0  0  0  0  0  0  0  0  0
13   23.0160   64.6640   20.4240   C 0  0  0  0  0  0  0  0  0  0  0  0
14   23.2960   63.2900   20.7100   C 0  0  0  0  0  0  0  0  0  0  0  0
15   24.5630   62.8190   20.5020   C 0  0  0  0  0  0  0  0  0  0  0  0
16   25.4990   63.7790   20.0650   C 0  0  0  0  0  0  0  0  0  0  0  0
17   25.2630   65.1280   19.7900   C 0  0  0  0  0  0  0  0  0  0  0  0
18   23.9640   65.6060   19.9680   C 0  0  0  0  0  0  0  0  0  0  0  0
19   23.5770   67.0580   19.7320   C 0  0  0  0  0  0  0  0  0  0  0  0
20   24.8870   67.7350   19.4920   N 0  0  0  0  0  0  0  0  0  0  0  0
21   25.3060   68.1770   18.2340   C 0  0  0  0  0  0  0  0  0  0  0  0
22   24.6050   67.8560   17.1570   N 0  0  0  0  0  0  0  0  0  0  0  0
23   25.0440   68.3070   15.9780   C 0  0  0  0  0  0  0  0  0  0  0  0
24   26.0750   69.1450   15.7700   N 0  0  0  0  0  0  0  0  0  0  0  0
25   26.8320   69.4800   16.8270   C 0  0  0  0  0  0  0  0  0  0  0  0
26   26.4300   68.9500   18.0450   C 0  0  0  0  0  0  0  0  0  0  0  0
27   27.2140   69.2640   19.2410   C 0  0  0  0  0  0  0  0  0  0  0  0
28   26.3410   69.8890   20.1270   F 0  0  0  0  0  0  0  0  0  0  0  0
29   27.6710   68.1240   19.9250   F 0  0  0  0  0  0  0  0  0  0  0  0
30   28.3560   69.8960   18.7630   F 0  0  0  0  0  0  0  0  0  0  0  0
31   24.2300   67.9690   14.9630   N 0  0  0  0  0  0  0  0  0  0  0  0
32   23.1360   67.0770   15.2160   C 0  0  0  0  0  0  0  0  0  0  0  0
33   23.0750   66.3970   16.3790   C 0  0  0  0  0  0  0  0  0  0  0  0
34   22.0130   65.5240   16.5170   C 0  0  0  0  0  0  0  0  0  0  0  0
35   20.9940   65.2960   15.6410   C 0  0  0  0  0  0  0  0  0  0  0  0
36   19.8580   64.4620   15.7070   N 0  0  0  0  0  0  0  0  0  0  0  0
37   21.0750   65.9850   14.4420   C 0  0  0  0  0  0  0  0  0  0  0  0
38   22.1170   66.8650   14.2450   C 0  0  0  0  0  0  0  0  0  0  0  0
39   19.8840   65.5810   13.5620   C 0  0  0  0  0  0  0  0  0  0  0  0
40   19.1630   64.5920   14.4910   C 0  0  0  0  0  0  0  0  0  0  0  0
41   18.1410   64.0210   14.1200   O 0  0  0  0  0  0  0  0  0  0  0  0
42  1  2  2  0  0  0  0
43  2  3  2  0  0  0  0
44  2  4  1  0  0  0  0
45  2  9  1  0  0  0  0
46  4  5  1  0  0  0  0
47  4  8  1  0  0  0  0
48  5  6  1  0  0  0  0
49  6  7  1  0  0  0  0
50  7  8  1  0  0  0  0
51  9 10  2  0  0  0  0
52  9 14  1  0  0  0  0
53 10 11  1  0  0  0  0
54 11 12  2  0  0  0  0
55 12 13  1  0  0  0  0
56 13 14  2  0  0  0  0
57 14 15  1  0  0  0  0
58 15 16  1  0  0  0  0
59 16 17  1  0  0  0  0
60 17 18  2  0  0  0  0
61 17 22  1  0  0  0  0
62 18 19  1  0  0  0  0
63 19 20  2  0  0  0  0
64 19 27  1  0  0  0  0
65 20 21  1  0  0  0  0
66 21 22  2  0  0  0  0
67 22 23  1  0  0  0  0
68 23 24  1  0  0  0  0
69 23 25  1  0  0  0  0
70 23 26  1  0  0  0  0
71 27 28  1  0  0  0  0
72 28 29  1  0  0  0  0
73 28 34  2  0  0  0  0
74 29 30  2  0  0  0  0
75 30 31  1  0  0  0  0
76 31 32  2  0  0  0  0
77 31 33  1  0  0  0  0
78 32 36  1  0  0  0  0
79 33 34  1  0  0  0  0
80 33 35  2  0  0  0  0
81 35 36  1  0  0  0  0
82 36 37  2  0  0  0  0
83A    1
84O32
85A    2
86S30
87A    3
88O31
89A    4
90N33
91A    5
92C34
93A    6
94C35
95A    7
96C36
97A    8
98C37
99A    9
100C29
101A   10
102C28
103A   11
104C27
105A   12
106C26
107A   13
108C25
109A   14
110C24
111A   15
112C23
113A   16
114N22
115A   17
116C21
117A   18
118N20
119A   19
120C8
121A   20
122N7
123A   21
124C6
125A   22
126C5
127A   23
128C2
129A   24
130F4
131A   25
132F3
133A   26
134F1
135A   27
136N9
137A   28
138C10
139A   29
140C11
141A   30
142C12
143A   31
144C13
145A   32
146N14
147A   33
148C18
149A   34
150C19
151A   35
152C17
153A   36
154C15
155A   37
156O16
157M  END
158>  <InstanceId>
1593ET7_349_A_999
160
161>  <ChemCompId>
162349
163
164>  <PdbId>
1653ET7
166
167>  <ChainId>
168A
169
170>  <ResidueNumber>
171999
172
173>  <InsertionCode>
174
175
176>  <Model>
1771
178
179>  <AltIds>
180
181
182>  <MissingHeavyAtoms>
1830
184
185>  <ObservedFormula>
186C24 N6 O3 S F3
187
188>  <Name>
1895-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one
190
191>  <SystematicName>
1925-[[4-[(2-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-one
193
194>  <Synonyms>
195
196
197>  <Type>
198NON-POLYMER
199
200>  <Formula>
201C24 H21 F3 N6 O3 S
202
203>  <MolecularWeight>
204530.522
205
206>  <ModifiedDate>
2072011-06-04
208
209>  <Parent>
210
211
212>  <OneLetterCode>
213
214
215>  <SubcomponentList>
216
217
218>  <AmbiguousFlag>
219N
220
221>  <InChI>
222InChI=1S/C24H21F3N6O3S/c25-24(26,27)18-14-29-23(30-17-7-8-19-16(11-17)12-21(34)31-19)32-22(18)28-13-15-5-1-2-6-20(15)37(35,36)33-9-3-4-10-33/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H2,28,29,30,32)
223
224>  <InChIKey>
225TWFBJYGVNVQOCW-UHFFFAOYSA-N
226
227>  <SMILES>
228c1ccc(c(c1)CNc2c(cnc(n2)NC3=CC4=CC(=O)N=C4C=C3)C(F)(F)F)S(=O)(=O)N5CCCC5
229
230$$$$
231