12JKQ_VG8_A_1687
2  RCSB PDB12061706043D
3Coordinates from PDB:2JKQ:A:1687 Model:1 without hydrogens
4 40 45  0  0  0  0            999 V2000
5   15.2250   -3.5540   26.7410   C 0  0  0  0  0  0  0  0  0  0  0  0
6   16.0350   -4.8540   27.1440   C 0  0  0  0  0  0  0  0  0  0  0  0
7   16.9640   -4.5870   28.3480   C 0  0  0  0  0  0  0  0  0  0  0  0
8   17.9690   -3.4470   28.0440   C 0  0  0  0  0  0  0  0  0  0  0  0
9   17.3060   -2.3690   27.1230   C 0  0  0  0  0  0  0  0  0  0  0  0
10   15.8500   -2.3730   27.4100   N 0  0  0  0  0  0  0  0  0  0  0  0
11   15.2620   -1.0410   27.0540   C 0  0  0  0  0  0  0  0  0  0  0  0
12   14.5800   -1.0050   25.6590   C 0  0  0  0  0  0  0  0  0  0  0  0
13   13.9790    0.3890   25.4110   C 0  0  0  0  0  0  0  0  0  0  0  0
14   14.3000   -0.5350   28.1710   C 0  0  0  0  0  0  0  0  0  0  0  0
15   12.8770   -0.2280   27.6590   C 0  0  0  0  0  0  0  0  0  0  0  0
16   12.9030    0.6190   26.4170   N 0  0  0  0  0  0  0  0  0  0  0  0
17   11.8850    1.5970   26.2480   C 0  0  0  0  0  0  0  0  0  0  0  0
18   11.0940    1.9120   27.3500   C 0  0  0  0  0  0  0  0  0  0  0  0
19   10.0730    2.8440   27.2590   C 0  0  0  0  0  0  0  0  0  0  0  0
20   11.6200    2.2470   25.0400   C 0  0  0  0  0  0  0  0  0  0  0  0
21   12.3090    2.1150   23.6760   C 0  0  0  0  0  0  0  0  0  0  0  0
22   11.5450    3.0710   22.8750   N 0  0  0  0  0  0  0  0  0  0  0  0
23   11.7750    3.3480   21.4510   C 0  0  0  0  0  0  0  0  0  0  0  0
24   10.6050    3.6520   23.6130   C 0  0  0  0  0  0  0  0  0  0  0  0
25    9.8360    4.5000   23.1600   O 0  0  0  0  0  0  0  0  0  0  0  0
26   10.6000    3.1930   24.9350   C 0  0  0  0  0  0  0  0  0  0  0  0
27    9.8100    3.4890   26.0560   C 0  0  0  0  0  0  0  0  0  0  0  0
28    8.8040    4.3870   26.0220   N 0  0  0  0  0  0  0  0  0  0  0  0
29    7.5110    3.9950   26.0630   C 0  0  0  0  0  0  0  0  0  0  0  0
30    7.1600    2.8460   26.6750   N 0  0  0  0  0  0  0  0  0  0  0  0
31    6.4950    4.7500   25.4790   C 0  0  0  0  0  0  0  0  0  0  0  0
32    6.8220    6.2570   24.6740  Cl 0  0  0  0  0  0  0  0  0  0  0  0
33    5.1860    4.2720   25.5570   C 0  0  0  0  0  0  0  0  0  0  0  0
34    4.9090    3.1280   26.1670   N 0  0  0  0  0  0  0  0  0  0  0  0
35    5.8860    2.4140   26.7300   C 0  0  0  0  0  0  0  0  0  0  0  0
36    5.5760    1.2660   27.3240   N 0  0  0  0  0  0  0  0  0  0  0  0
37    6.4320    0.5420   28.0550   C 0  0  0  0  0  0  0  0  0  0  0  0
38    7.7160    0.2490   27.6040   C 0  0  0  0  0  0  0  0  0  0  0  0
39    8.5860   -0.5070   28.3860   C 0  0  0  0  0  0  0  0  0  0  0  0
40    8.1770   -0.9960   29.6200   C 0  0  0  0  0  0  0  0  0  0  0  0
41    6.8920   -0.7120   30.0690   C 0  0  0  0  0  0  0  0  0  0  0  0
42    6.0200    0.0500   29.2890   C 0  0  0  0  0  0  0  0  0  0  0  0
43    4.7630    0.3210   29.7180   O 0  0  0  0  0  0  0  0  0  0  0  0
44    4.3780   -0.6870   30.6870   C 0  0  0  0  0  0  0  0  0  0  0  0
45  1  2  1  0  0  0  0
46  1  6  1  0  0  0  0
47  2  3  1  0  0  0  0
48  3  4  1  0  0  0  0
49  4  5  1  0  0  0  0
50  5  6  1  0  0  0  0
51  6  7  1  0  0  0  0
52  7  8  1  0  0  0  0
53  7 10  1  0  0  0  0
54  8  9  1  0  0  0  0
55  9 12  1  0  0  0  0
56 10 11  1  0  0  0  0
57 11 12  1  0  0  0  0
58 12 13  1  0  0  0  0
59 13 14  1  0  0  0  0
60 13 16  2  0  0  0  0
61 14 15  2  0  0  0  0
62 15 23  1  0  0  0  0
63 16 17  1  0  0  0  0
64 16 22  1  0  0  0  0
65 17 18  1  0  0  0  0
66 18 19  1  0  0  0  0
67 18 20  1  0  0  0  0
68 20 21  2  0  0  0  0
69 20 22  1  0  0  0  0
70 22 23  2  0  0  0  0
71 23 24  1  0  0  0  0
72 24 25  1  0  0  0  0
73 25 26  1  0  0  0  0
74 25 27  2  0  0  0  0
75 26 31  2  0  0  0  0
76 27 28  1  0  0  0  0
77 27 29  1  0  0  0  0
78 29 30  2  0  0  0  0
79 30 31  1  0  0  0  0
80 31 32  1  0  0  0  0
81 32 33  1  0  0  0  0
82 33 34  1  0  0  0  0
83 33 38  2  0  0  0  0
84 34 35  2  0  0  0  0
85 35 36  1  0  0  0  0
86 36 37  2  0  0  0  0
87 37 38  1  0  0  0  0
88 38 39  1  0  0  0  0
89 39 40  1  0  0  0  0
90A    1
91CBJ
92A    2
93CBL
94A    3
95CBN
96A    4
97CBM
98A    5
99CBK
100A    6
101NBI
102A    7
103CBH
104A    8
105CBF
106A    9
107CBD
108A   10
109CBG
110A   11
111CBE
112A   12
113NBC
114A   13
115CBB
116A   14
117CAZ
118A   15
119CAO
120A   16
121CAY
122A   17
123CAX
124A   18
125NAU
126A   19
127CAT
128A   20
129CAM
130A   21
131OAI
132A   22
133CAN
134A   23
135CAJ
136A   24
137NAE
138A   25
139C4
140A   26
141N3
142A   27
143C5
144A   28
145CL5
146A   29
147C6
148A   30
149N1
150A   31
151C2
152A   32
153NAH
154A   33
155CAL
156A   34
157CAP
158A   35
159CAV
160A   36
161CBA
162A   37
163CAW
164A   38
165CAQ
166A   39
167OAR
168A   40
169CAS
170M  END
171>  <InstanceId>
1722JKQ_VG8_A_1687
173
174>  <ChemCompId>
175VG8
176
177>  <PdbId>
1782JKQ
179
180>  <ChainId>
181A
182
183>  <ResidueNumber>
1841687
185
186>  <InsertionCode>
187
188
189>  <Model>
1901
191
192>  <AltIds>
193
194
195>  <MissingHeavyAtoms>
1960
197
198>  <ObservedFormula>
199C30 N7 O2 Cl
200
201>  <Name>
2024-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one
203
204>  <SystematicName>
2057-[[5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one
206
207>  <Synonyms>
208
209
210>  <Type>
211non-polymer
212
213>  <Formula>
214C30 H36 Cl N7 O2
215
216>  <MolecularWeight>
217562.106
218
219>  <ModifiedDate>
2202011-06-04
221
222>  <Parent>
223
224
225>  <OneLetterCode>
226
227
228>  <SubcomponentList>
229
230
231>  <AmbiguousFlag>
232
233
234>  <InChI>
235InChI=1S/C30H36ClN7O2/c1-36-19-21-25(38-16-12-20(13-17-38)37-14-6-3-7-15-37)11-10-24(27(21)29(36)39)33-28-22(31)18-32-30(35-28)34-23-8-4-5-9-26(23)40-2/h4-5,8-11,18,20H,3,6-7,12-17,19H2,1-2H3,(H2,32,33,34,35)
236
237>  <InChIKey>
238CXZCUCWQLXRDJA-UHFFFAOYSA-N
239
240>  <SMILES>
241CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4OC)Cl)N5CCC(CC5)N6CCCCC6
242
243$$$$
244