14GIY_0WY_A_402
2  RCSB PDB12061712433D
3Coordinates from PDB:4GIY:A:402 Model:1 without hydrogens
4 34 38  0  0  0  0            999 V2000
5  -11.6500   14.9290  -18.4470   C 0  0  0  0  0  0  0  0  0  0  0  0
6  -13.0020   15.0070  -17.8570   N 0  0  0  0  0  0  0  0  0  0  0  0
7  -14.0410   15.2590  -18.8730   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -13.8760   16.6170  -19.5570   C 0  0  0  0  0  0  0  0  0  0  0  0
9  -15.1650   17.1830  -20.1110   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -15.5510   17.2060  -21.4760   C 0  0  0  0  0  0  0  0  0  0  0  0
11  -14.6250   16.7720  -22.4540   N 0  0  0  0  0  0  0  0  0  0  0  0
12  -14.9450   16.7900  -23.7130   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -16.1660   17.2120  -24.1540   N 0  0  0  0  0  0  0  0  0  0  0  0
14  -17.1580   17.6380  -23.3020   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -16.8270   17.6390  -21.8670   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -17.8080   18.0720  -20.9570   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -17.4340   18.0410  -19.6010   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -16.1700   17.6250  -19.2220   C 0  0  0  0  0  0  0  0  0  0  0  0
19  -16.1520   17.7530  -17.8510   N 0  0  0  0  0  0  0  0  0  0  0  0
20  -17.3800   18.2340  -17.4650   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -18.1640   18.4110  -18.5050   N 0  0  0  0  0  0  0  0  0  0  0  0
22  -17.7110   18.4710  -16.1840   N 0  0  0  0  0  0  0  0  0  0  0  0
23  -16.7990   18.6600  -15.0690   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -18.2410   18.0000  -23.7360   O 0  0  0  0  0  0  0  0  0  0  0  0
25  -10.5840   14.7320  -17.3420   C 0  0  0  0  0  0  0  0  0  0  0  0
26   -9.2100   14.5100  -17.9990   C 0  0  0  0  0  0  0  0  0  0  0  0
27   -8.1180   14.3630  -16.9320   C 0  0  0  0  0  0  0  0  0  0  0  0
28   -8.0540   15.6190  -16.0490   C 0  0  0  0  0  0  0  0  0  0  0  0
29   -9.4040   15.8320  -15.3500   C 0  0  0  0  0  0  0  0  0  0  0  0
30  -10.5390   15.9260  -16.3740   C 0  0  0  0  0  0  0  0  0  0  0  0
31  -14.0610   16.3970  -24.6670   N 0  0  0  0  0  0  0  0  0  0  0  0
32  -17.5250   19.3960  -13.9310   C 0  0  0  0  0  0  0  0  0  0  0  0
33  -16.8070   19.2860  -12.6150   C 0  0  0  0  0  0  0  0  0  0  0  0
34  -16.4780   18.2090  -10.4650   C 0  0  0  0  0  0  0  0  0  0  0  0
35  -17.2050   18.3560  -11.6470   C 0  0  0  0  0  0  0  0  0  0  0  0
36  -15.3410   18.9800  -10.2160   C 0  0  0  0  0  0  0  0  0  0  0  0
37  -15.6660   20.0620  -12.3570   C 0  0  0  0  0  0  0  0  0  0  0  0
38  -14.9390   19.9080  -11.1750   C 0  0  0  0  0  0  0  0  0  0  0  0
39 27  8  1  0  0  0  0
40  9  8  1  0  0  0  0
41  9 10  1  0  0  0  0
42 20 10  2  0  0  0  0
43  8  7  2  0  0  0  0
44 10 11  1  0  0  0  0
45  7  6  1  0  0  0  0
46 11  6  2  0  0  0  0
47 11 12  1  0  0  0  0
48  6  5  1  0  0  0  0
49 12 13  2  0  0  0  0
50  5  4  1  0  0  0  0
51  5 14  2  0  0  0  0
52 13 14  1  0  0  0  0
53 13 17  1  0  0  0  0
54  4  3  1  0  0  0  0
55 14 15  1  0  0  0  0
56  3  2  1  0  0  0  0
57 17 16  2  0  0  0  0
58  1  2  1  0  0  0  0
59  1 21  1  0  0  0  0
60 22 21  1  0  0  0  0
61 22 23  1  0  0  0  0
62 15 16  1  0  0  0  0
63 16 18  1  0  0  0  0
64 21 26  1  0  0  0  0
65 23 24  1  0  0  0  0
66 26 25  1  0  0  0  0
67 18 19  1  0  0  0  0
68 24 25  1  0  0  0  0
69 19 28  1  0  0  0  0
70 28 29  1  0  0  0  0
71 29 33  2  0  0  0  0
72 29 31  1  0  0  0  0
73 33 34  1  0  0  0  0
74 31 30  2  0  0  0  0
75 34 32  2  0  0  0  0
76 30 32  1  0  0  0  0
77A    1
78C1
79A    2
80N1
81A    3
82C2
83A    4
84C3
85A    5
86C4
87A    6
88C5
89A    7
90N2
91A    8
92C6
93A    9
94N3
95A   10
96C7
97A   11
98C8
99A   12
100C9
101A   13
102C10
103A   14
104C11
105A   15
106N4
107A   16
108C12
109A   17
110N5
111A   18
112N6
113A   19
114C13
115A   20
116O1
117A   21
118C14
119A   22
120C15
121A   23
122C16
123A   24
124C17
125A   25
126C18
127A   26
128C19
129A   27
130N7
131A   28
132C20
133A   29
134C21
135A   30
136C22
137A   31
138C23
139A   32
140C24
141A   33
142C25
143A   34
144C26
145M  END
146>  <InstanceId>
1474GIY_0WY_A_402
148
149>  <ChemCompId>
1500WY
151
152>  <PdbId>
1534GIY
154
155>  <ChainId>
156A
157
158>  <ResidueNumber>
159402
160
161>  <InsertionCode>
162
163
164>  <Model>
1651
166
167>  <AltIds>
168
169
170>  <MissingHeavyAtoms>
1710
172
173>  <ObservedFormula>
174C26 N7 O
175
176>  <Name>
1776-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
178
179>  <SystematicName>
1806-azanyl-4-[2-(cyclohexylmethylamino)ethyl]-2-(2-phenylethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
181
182>  <Synonyms>
183
184
185>  <Type>
186NON-POLYMER
187
188>  <Formula>
189C26 H33 N7 O
190
191>  <MolecularWeight>
192459.587
193
194>  <ModifiedDate>
1952013-08-30
196
197>  <Parent>
198
199
200>  <OneLetterCode>
201
202
203>  <SubcomponentList>
204
205
206>  <AmbiguousFlag>
207N
208
209>  <InChI>
210InChI=1S/C26H33N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,15,18,28H,2,5-6,9-14,16H2,(H2,29,30,32)(H3,27,31,33,34)
211
212>  <InChIKey>
213MTBBEHDSALYQRB-UHFFFAOYSA-N
214
215>  <SMILES>
216c1ccc(cc1)CCNc2[nH]c3c(n2)cc4c(c3CCNCC5CCCCC5)N=C(NC4=O)N
217
218$$$$
219