15VUU_9OJ_A_805
2  RCSB PDB12061720043D
3Coordinates from PDB:5VUU:A:805 Model:1 without hydrogens
4 25 27  0  0  0  0            999 V2000
5    0.0100    3.2960   28.3720   N 0  0  0  0  0  0  0  0  0  0  0  0
6    1.1260    3.3530   28.0760   C 0  0  0  0  0  0  0  0  0  0  0  0
7    2.3800    3.3790   27.8260   C 0  0  0  0  0  0  0  0  0  0  0  0
8    2.9470    4.5690   27.4790   C 0  0  0  0  0  0  0  0  0  0  0  0
9    2.0930    5.8140   27.5060   C 0  0  0  0  0  0  0  0  0  0  0  0
10    3.1460    2.2070   27.7870   C 0  0  0  0  0  0  0  0  0  0  0  0
11    4.4860    2.2700   27.4360   C 0  0  0  0  0  0  0  0  0  0  0  0
12    5.0590    3.4920   27.1100   C 0  0  0  0  0  0  0  0  0  0  0  0
13    4.2980    4.6500   27.1240   C 0  0  0  0  0  0  0  0  0  0  0  0
14    6.5110    3.5800   26.7200   C 0  0  0  0  0  0  0  0  0  0  0  0
15    6.8910    2.3470   25.9070   C 0  0  0  0  0  0  0  0  0  0  0  0
16    7.8990    2.7040   24.9000   N 0  0  0  0  0  0  0  0  0  0  0  0
17    9.1470    3.1680   25.5250   C 0  0  0  0  0  0  0  0  0  0  0  0
18   10.3260    2.8740   24.6160   C 0  0  0  0  0  0  0  0  0  0  0  0
19   11.1720    1.7890   24.8470   C 0  0  0  0  0  0  0  0  0  0  0  0
20   12.2510    1.5410   23.9980   C 0  0  0  0  0  0  0  0  0  0  0  0
21   12.4910    2.3770   22.9070   C 0  0  0  0  0  0  0  0  0  0  0  0
22   11.6540    3.4640   22.6880   C 0  0  0  0  0  0  0  0  0  0  0  0
23   10.5820    3.7100   23.5340   C 0  0  0  0  0  0  0  0  0  0  0  0
24   13.0670    0.4890   24.2270   N 0  0  0  0  0  0  0  0  0  0  0  0
25   14.1190    0.2240   23.4160   C 0  0  0  0  0  0  0  0  0  0  0  0
26   14.9170   -0.8390   23.6700   N 0  0  0  0  0  0  0  0  0  0  0  0
27   14.3850    1.0400   22.3160   C 0  0  0  0  0  0  0  0  0  0  0  0
28   13.5700    2.1300   22.0620   C 0  0  0  0  0  0  0  0  0  0  0  0
29   13.8440    3.0110   20.8560   C 0  0  0  0  0  0  0  0  0  0  0  0
30 22 21  1  0  0  0  0
31 23 21  2  0  0  0  0
32 23 24  1  0  0  0  0
33 21 20  1  0  0  0  0
34 25 24  1  0  0  0  0
35 24 17  2  0  0  0  0
36 20 16  2  0  0  0  0
37 17 16  1  0  0  0  0
38 17 18  1  0  0  0  0
39 16 15  1  0  0  0  0
40 18 19  2  0  0  0  0
41 15 14  2  0  0  0  0
42 19 14  1  0  0  0  0
43 14 13  1  0  0  0  0
44 13 12  1  0  0  0  0
45 12 11  1  0  0  0  0
46 11 10  1  0  0  0  0
47 10  8  1  0  0  0  0
48  7  8  2  0  0  0  0
49  7  6  1  0  0  0  0
50  8  9  1  0  0  0  0
51  6  3  2  0  0  0  0
52  9  4  2  0  0  0  0
53  3  4  1  0  0  0  0
54  3  2  1  0  0  0  0
55  4  5  1  0  0  0  0
56  2  1  3  0  0  0  0
57A    1
58N25
59A    2
60C24
61A    3
62C23
63A    4
64C02
65A    5
66C01
67A    6
68C22
69A    7
70C21
71A    8
72C04
73A    9
74C03
75A   10
76C05
77A   11
78C06
79A   12
80N07
81A   13
82C08
83A   14
84C09
85A   15
86C20
87A   16
88C19
89A   17
90C12
91A   18
92C11
93A   19
94C10
95A   20
96N18
97A   21
98C16
99A   22
100N17
101A   23
102C15
103A   24
104C13
105A   25
106C14
107M  END
108>  <InstanceId>
1095VUU_9OJ_A_805
110
111>  <ChemCompId>
1129OJ
113
114>  <PdbId>
1155VUU
116
117>  <ChainId>
118A
119
120>  <ResidueNumber>
121805
122
123>  <InsertionCode>
124
125
126>  <Model>
1271
128
129>  <AltIds>
130
131
132>  <MissingHeavyAtoms>
1330
134
135>  <ObservedFormula>
136C21 N4
137
138>  <Name>
1394-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
140
141>  <SystematicName>
1424-[2-[(2-azanyl-4-methyl-quinolin-7-yl)methylamino]ethyl]-2-methyl-benzenecarbonitrile
143
144>  <Synonyms>
145
146
147>  <Type>
148NON-POLYMER
149
150>  <Formula>
151C21 H22 N4
152
153>  <MolecularWeight>
154330.426
155
156>  <ModifiedDate>
1572017-08-11
158
159>  <Parent>
160
161
162>  <OneLetterCode>
163
164
165>  <SubcomponentList>
166
167
168>  <AmbiguousFlag>
169N
170
171>  <InChI>
172InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)
173
174>  <InChIKey>
175GMHLRRHIOCDMQV-UHFFFAOYSA-N
176
177>  <SMILES>
178Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C
179
180$$$$
181