14FR6_0V3_A_402
2  RCSB PDB12061712353D
3Coordinates from PDB:4FR6:A:402 Model:1 without hydrogens
4 29 32  0  0  0  0            999 V2000
5   15.1370   16.7760   22.5530   N 0  0  0  0  0  0  0  0  0  0  0  0
6   16.1080   17.1190   21.6410   C 0  0  0  0  0  0  0  0  0  0  0  0
7   17.3660   17.5630   22.0760   C 0  0  0  0  0  0  0  0  0  0  0  0
8   18.3720   18.0210   21.1900   C 0  0  0  0  0  0  0  0  0  0  0  0
9   17.9940   17.9880   19.8530   C 0  0  0  0  0  0  0  0  0  0  0  0
10   18.6570   18.3240   18.7160   N 0  0  0  0  0  0  0  0  0  0  0  0
11   17.8810   18.1540   17.6910   C 0  0  0  0  0  0  0  0  0  0  0  0
12   18.2740   18.6440   16.5200   N 0  0  0  0  0  0  0  0  0  0  0  0
13   17.4320   18.6200   15.3280   C 0  0  0  0  0  0  0  0  0  0  0  0
14   16.6740   17.7760   18.0360   N 0  0  0  0  0  0  0  0  0  0  0  0
15   16.7760   17.5500   19.3820   C 0  0  0  0  0  0  0  0  0  0  0  0
16   15.7670   17.1010   20.2800   C 0  0  0  0  0  0  0  0  0  0  0  0
17   14.4350   16.6540   19.6900   C 0  0  0  0  0  0  0  0  0  0  0  0
18   14.5140   15.2410   19.0630   C 0  0  0  0  0  0  0  0  0  0  0  0
19   13.4550   15.0270   18.0280   N 0  0  0  0  0  0  0  0  0  0  0  0
20   12.0580   15.0270   18.5850   C 0  0  0  0  0  0  0  0  0  0  0  0
21   11.0420   14.9350   17.3930   C 0  0  0  0  0  0  0  0  0  0  0  0
22   11.1270   16.2150   16.5270   C 0  0  0  0  0  0  0  0  0  0  0  0
23   10.0790   16.2340   15.3960   C 0  0  0  0  0  0  0  0  0  0  0  0
24    8.6540   15.9780   15.9290   C 0  0  0  0  0  0  0  0  0  0  0  0
25    7.7290   15.7940   14.7990   C 0  0  0  0  0  0  0  0  0  0  0  0
26    6.9720   15.6430   13.8770   C 0  0  0  0  0  0  0  0  0  0  0  0
27    8.6160   14.7020   16.7980   C 0  0  0  0  0  0  0  0  0  0  0  0
28    9.5990   14.8070   17.9910   C 0  0  0  0  0  0  0  0  0  0  0  0
29   17.6000   17.5730   23.4550   C 0  0  0  0  0  0  0  0  0  0  0  0
30   18.7440   18.0680   23.9810   O 0  0  0  0  0  0  0  0  0  0  0  0
31   16.6100   17.2920   24.3000   N 0  0  0  0  0  0  0  0  0  0  0  0
32   15.4190   16.8310   23.8710   C 0  0  0  0  0  0  0  0  0  0  0  0
33   14.4880   16.5500   24.8030   N 0  0  0  0  0  0  0  0  0  0  0  0
34 22 21  3  0  0  0  0
35 21 20  1  0  0  0  0
36  9  8  1  0  0  0  0
37 19 20  1  0  0  0  0
38 19 18  1  0  0  0  0
39 20 23  1  0  0  0  0
40  8  7  1  0  0  0  0
41 18 17  1  0  0  0  0
42 23 24  1  0  0  0  0
43 17 24  1  0  0  0  0
44 17 16  1  0  0  0  0
45  7 10  2  0  0  0  0
46  7  6  1  0  0  0  0
47 15 16  1  0  0  0  0
48 15 14  1  0  0  0  0
49 10 11  1  0  0  0  0
50  6  5  1  0  0  0  0
51 14 13  1  0  0  0  0
52 11  5  2  0  0  0  0
53 11 12  1  0  0  0  0
54 13 12  1  0  0  0  0
55  5  4  1  0  0  0  0
56 12  2  2  0  0  0  0
57  4  3  2  0  0  0  0
58  2  3  1  0  0  0  0
59  2  1  1  0  0  0  0
60  3 25  1  0  0  0  0
61  1 28  2  0  0  0  0
62 25 26  2  0  0  0  0
63 25 27  1  0  0  0  0
64 28 27  1  0  0  0  0
65 28 29  1  0  0  0  0
66A    1
67N2
68A    2
69C1
70A    3
71C2
72A    4
73C3
74A    5
75C4
76A    6
77N3
78A    7
79C5
80A    8
81N4
82A    9
83C6
84A   10
85N5
86A   11
87C7
88A   12
89C8
90A   13
91C9
92A   14
93C10
94A   15
95N6
96A   16
97C11
98A   17
99C12
100A   18
101C13
102A   19
103C14
104A   20
105C15
106A   21
107C16
108A   22
109C17
110A   23
111C23
112A   24
113C24
114A   25
115C25
116A   26
117O1
118A   27
119N8
120A   28
121C26
122A   29
123N9
124M  END
125>  <InstanceId>
1264FR6_0V3_A_402
127
128>  <ChemCompId>
1290V3
130
131>  <PdbId>
1324FR6
133
134>  <ChainId>
135A
136
137>  <ResidueNumber>
138402
139
140>  <InsertionCode>
141
142
143>  <Model>
1441
145
146>  <AltIds>
147
148
149>  <MissingHeavyAtoms>
1506
151
152>  <ObservedFormula>
153C21 N7 O
154
155>  <Name>
1566-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
157
158>  <SystematicName>
1596-azanyl-2-(methylamino)-4-[2-[[4-(2-pyridin-3-ylethynyl)cyclohexyl]methylamino]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
160
161>  <Synonyms>
162
163
164>  <Type>
165NON-POLYMER
166
167>  <Formula>
168C26 H30 N8 O
169
170>  <MolecularWeight>
171470.569
172
173>  <ModifiedDate>
1742013-07-19
175
176>  <Parent>
177
178
179>  <OneLetterCode>
180
181
182>  <SubcomponentList>
183
184
185>  <AmbiguousFlag>
186N
187
188>  <InChI>
189InChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18-
190
191>  <InChIKey>
192UUKLQSWLBLNLAR-SAABIXHNSA-N
193
194>  <SMILES>
195CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N
196
197$$$$
198