14GKT_0O1_A_403
2  RCSB PDB12061712433D
3Coordinates from PDB:4GKT:A:403 Model:1 without hydrogens
4 33 37  0  0  0  0            999 V2000
5   12.5790   14.7090   17.9380   C 0  0  0  0  0  0  0  0  0  0  0  0
6   13.9280   14.7050   17.3550   N 0  0  0  0  0  0  0  0  0  0  0  0
7   14.9590   14.9030   18.3880   C 0  0  0  0  0  0  0  0  0  0  0  0
8   14.8110   16.3240   18.9830   C 0  0  0  0  0  0  0  0  0  0  0  0
9   16.0430   16.9350   19.6190   C 0  0  0  0  0  0  0  0  0  0  0  0
10   16.3430   16.9720   21.0070   C 0  0  0  0  0  0  0  0  0  0  0  0
11   15.3560   16.5850   21.9500   N 0  0  0  0  0  0  0  0  0  0  0  0
12   15.6270   16.6260   23.2210   C 0  0  0  0  0  0  0  0  0  0  0  0
13   16.8340   17.0230   23.7280   N 0  0  0  0  0  0  0  0  0  0  0  0
14   17.8810   17.4040   22.9050   C 0  0  0  0  0  0  0  0  0  0  0  0
15   17.6100   17.3710   21.4640   C 0  0  0  0  0  0  0  0  0  0  0  0
16   18.6270   17.7550   20.5880   C 0  0  0  0  0  0  0  0  0  0  0  0
17   18.3340   17.7270   19.2200   C 0  0  0  0  0  0  0  0  0  0  0  0
18   17.0920   17.3240   18.7620   C 0  0  0  0  0  0  0  0  0  0  0  0
19   17.1590   17.4190   17.3900   N 0  0  0  0  0  0  0  0  0  0  0  0
20   18.4260   17.8690   17.0890   C 0  0  0  0  0  0  0  0  0  0  0  0
21   19.1440   18.0590   18.1670   N 0  0  0  0  0  0  0  0  0  0  0  0
22   18.8620   18.0810   15.8200   N 0  0  0  0  0  0  0  0  0  0  0  0
23   17.8990   18.2680   14.7490   C 0  0  0  0  0  0  0  0  0  0  0  0
24   18.9590   17.7440   23.3840   O 0  0  0  0  0  0  0  0  0  0  0  0
25   11.4750   14.6400   16.8590   C 0  0  0  0  0  0  0  0  0  0  0  0
26   14.6640   16.2710   24.1250   N 0  0  0  0  0  0  0  0  0  0  0  0
27   18.5500   19.0320   13.5960   C 0  0  0  0  0  0  0  0  0  0  0  0
28   17.7200   18.8760   12.3370   C 0  0  0  0  0  0  0  0  0  0  0  0
29   15.9820   19.6390   10.8550   C 0  0  0  0  0  0  0  0  0  0  0  0
30   16.7330   19.8000   12.0140   C 0  0  0  0  0  0  0  0  0  0  0  0
31   16.2190   18.5530   10.0190   C 0  0  0  0  0  0  0  0  0  0  0  0
32   17.9560   17.7910   11.5020   C 0  0  0  0  0  0  0  0  0  0  0  0
33   17.2060   17.6290   10.3430   C 0  0  0  0  0  0  0  0  0  0  0  0
34   10.0930   14.6900   17.5340   C 0  0  0  0  0  0  0  0  0  0  0  0
35   11.4850   15.8810   15.9650   C 0  0  0  0  0  0  0  0  0  0  0  0
36    9.1700   15.2870   16.4930   C 0  0  0  0  0  0  0  0  0  0  0  0
37   10.0420   16.3000   15.7470   C 0  0  0  0  0  0  0  0  0  0  0  0
38 27 29  2  0  0  0  0
39 27 25  1  0  0  0  0
40 29 28  1  0  0  0  0
41 25 26  2  0  0  0  0
42 28 24  2  0  0  0  0
43 26 24  1  0  0  0  0
44 24 23  1  0  0  0  0
45 23 19  1  0  0  0  0
46 19 18  1  0  0  0  0
47 33 31  1  0  0  0  0
48 33 32  1  0  0  0  0
49 18 16  1  0  0  0  0
50 31 21  1  0  0  0  0
51 32 30  1  0  0  0  0
52 21 30  1  0  0  0  0
53 21  1  1  0  0  0  0
54 16 15  1  0  0  0  0
55 16 17  2  0  0  0  0
56  2  1  1  0  0  0  0
57  2  3  1  0  0  0  0
58 15 14  1  0  0  0  0
59 17 13  1  0  0  0  0
60  3  4  1  0  0  0  0
61 14 13  2  0  0  0  0
62 14  5  1  0  0  0  0
63  4  5  1  0  0  0  0
64 13 12  1  0  0  0  0
65  5  6  2  0  0  0  0
66 12 11  2  0  0  0  0
67  6 11  1  0  0  0  0
68  6  7  1  0  0  0  0
69 11 10  1  0  0  0  0
70  7  8  2  0  0  0  0
71 10 20  2  0  0  0  0
72 10  9  1  0  0  0  0
73  8  9  1  0  0  0  0
74  8 22  1  0  0  0  0
75A    1
76C1
77A    2
78N1
79A    3
80C2
81A    4
82C3
83A    5
84C4
85A    6
86C5
87A    7
88N2
89A    8
90C6
91A    9
92N3
93A   10
94C7
95A   11
96C8
97A   12
98C9
99A   13
100C10
101A   14
102C11
103A   15
104N4
105A   16
106C12
107A   17
108N5
109A   18
110N6
111A   19
112C13
113A   20
114O1
115A   21
116C14
117A   22
118N7
119A   23
120C15
121A   24
122C16
123A   25
124C17
125A   26
126C18
127A   27
128C19
129A   28
130C20
131A   29
132C21
133A   30
134C22
135A   31
136C23
137A   32
138C24
139A   33
140C25
141M  END
142>  <InstanceId>
1434GKT_0O1_A_403
144
145>  <ChemCompId>
1460O1
147
148>  <PdbId>
1494GKT
150
151>  <ChainId>
152A
153
154>  <ResidueNumber>
155403
156
157>  <InsertionCode>
158
159
160>  <Model>
1611
162
163>  <AltIds>
164
165
166>  <MissingHeavyAtoms>
1670
168
169>  <ObservedFormula>
170C25 N7 O
171
172>  <Name>
1736-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
174
175>  <SystematicName>
1766-azanyl-4-[2-(cyclopentylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
177
178>  <Synonyms>
179
180
181>  <Type>
182NON-POLYMER
183
184>  <Formula>
185C25 H31 N7 O
186
187>  <MolecularWeight>
188445.56
189
190>  <ModifiedDate>
1912013-08-30
192
193>  <Parent>
194
195
196>  <OneLetterCode>
197
198
199>  <SubcomponentList>
200
201
202>  <AmbiguousFlag>
203N
204
205>  <InChI>
206InChI=1S/C25H31N7O/c26-24-30-21-18(11-12-27-15-17-8-4-5-9-17)22-20(14-19(21)23(33)32-24)29-25(31-22)28-13-10-16-6-2-1-3-7-16/h1-3,6-7,14,17,27H,4-5,8-13,15H2,(H2,28,29,31)(H3,26,30,32,33)
207
208>  <InChIKey>
209RDFXKIVPJRMHKW-UHFFFAOYSA-N
210
211>  <SMILES>
212c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCC5)N=C(NC4=O)N
213
214$$$$
215