14GUB_0Y4_A_401
2  RCSB PDB12061712463D
3Coordinates from PDB:4GUB:A:401 Model:1 without hydrogens
4 30 33  0  0  0  0            999 V2000
5   26.8840   57.2430    8.8150   C 0  0  0  0  0  0  0  0  0  0  0  0
6   26.4320   57.3380    7.3870   C 0  0  0  0  0  0  0  0  0  0  0  0
7   25.5540   58.3450    7.0440   C 0  0  0  0  0  0  0  0  0  0  0  0
8   26.8670   56.4840    6.3830   C 0  0  0  0  0  0  0  0  0  0  0  0
9   29.0630   55.3060    6.1650   C 0  0  0  0  0  0  0  0  0  0  0  0
10   29.5690   56.2950    5.1550   C 0  0  0  0  0  0  0  0  0  0  0  0
11   25.5660   57.2910    2.2680   C 0  0  0  0  0  0  0  0  0  0  0  0
12   24.8090   57.7150    1.0640   C 0  0  0  0  0  0  0  0  0  0  0  0
13   25.2210   57.2390   -0.1170   C 0  0  0  0  0  0  0  0  0  0  0  0
14   26.5890   56.4830    2.2050   N 0  0  0  0  0  0  0  0  0  0  0  0
15   27.9650   55.1590    0.6000   C 0  0  0  0  0  0  0  0  0  0  0  0
16   27.8560   55.0730   -0.8010   C 0  0  0  0  0  0  0  0  0  0  0  0
17   28.9260   54.5300    1.4360   C 0  0  0  0  0  0  0  0  0  0  0  0
18   29.7200   54.0190    2.1090   N 0  0  0  0  0  0  0  0  0  0  0  0
19   23.8840   59.4680   -2.4620   N 0  0  0  0  0  0  0  0  0  0  0  0
20   20.6560   60.2560   -1.1100   C 0  0  0  0  0  0  0  0  0  0  0  0
21   25.1210   58.5040    5.7380   C 0  0  0  0  0  0  0  0  0  0  0  0
22   25.5450   57.6470    4.7400   C 0  0  0  0  0  0  0  0  0  0  0  0
23   26.4030   56.6280    5.0910   C 0  0  0  0  0  0  0  0  0  0  0  0
24   27.7610   55.4340    6.6260   N 0  0  0  0  0  0  0  0  0  0  0  0
25   29.7920   54.3980    6.5300   O 0  0  0  0  0  0  0  0  0  0  0  0
26   25.0550   57.8320    3.4350   N 0  0  0  0  0  0  0  0  0  0  0  0
27   26.2930   56.3900   -0.1480   N 0  0  0  0  0  0  0  0  0  0  0  0
28   26.9630   56.0190    0.9910   C 0  0  0  0  0  0  0  0  0  0  0  0
29   26.8430   55.8230   -1.2360   N 0  0  0  0  0  0  0  0  0  0  0  0
30   24.6430   57.5120   -1.3410   N 0  0  0  0  0  0  0  0  0  0  0  0
31   23.7060   58.4710   -1.5430   C 0  0  0  0  0  0  0  0  0  0  0  0
32   22.4910   58.5830   -0.8990   C 0  0  0  0  0  0  0  0  0  0  0  0
33   21.9390   59.6970   -1.4500   N 0  0  0  0  0  0  0  0  0  0  0  0
34   22.7950   60.2000   -2.3860   C 0  0  0  0  0  0  0  0  0  0  0  0
35 15 30  2  0  0  0  0
36 15 27  1  0  0  0  0
37 30 29  1  0  0  0  0
38 27 26  1  0  0  0  0
39 27 28  2  0  0  0  0
40 29 16  1  0  0  0  0
41 29 28  1  0  0  0  0
42 26  9  1  0  0  0  0
43 25 12  2  0  0  0  0
44 25 23  1  0  0  0  0
45 12 11  1  0  0  0  0
46 23  9  1  0  0  0  0
47 23 24  1  0  0  0  0
48  9  8  2  0  0  0  0
49 11 24  2  0  0  0  0
50 11 13  1  0  0  0  0
51 24 10  1  0  0  0  0
52  8  7  1  0  0  0  0
53 13 14  3  0  0  0  0
54 10  7  2  0  0  0  0
55  7 22  1  0  0  0  0
56 22 18  1  0  0  0  0
57 18 19  2  0  0  0  0
58 18 17  1  0  0  0  0
59 19  4  1  0  0  0  0
60  6  5  1  0  0  0  0
61 17  3  2  0  0  0  0
62  5 21  2  0  0  0  0
63  5 20  1  0  0  0  0
64  4 20  1  0  0  0  0
65  4  2  2  0  0  0  0
66  3  2  1  0  0  0  0
67  2  1  1  0  0  0  0
68A    1
69C1
70A    2
71C2
72A    3
73C3
74A    4
75C7
76A    5
77C9
78A    6
79C11
80A    7
81C13
82A    8
83C14
84A    9
85C15
86A   10
87N18
88A   11
89C19
90A   12
91C20
92A   13
93C22
94A   14
95N23
96A   15
97N29
98A   16
99C30
100A   17
101C4
102A   18
103C5
104A   19
105C6
106A   20
107N8
108A   21
109O10
110A   22
111N12
112A   23
113N16
114A   24
115C17
116A   25
117N21
118A   26
119N24
120A   27
121C25
122A   28
123C26
124A   29
125N27
126A   30
127C28
128M  END
129>  <InstanceId>
1304GUB_0Y4_A_401
131
132>  <ChemCompId>
1330Y4
134
135>  <PdbId>
1364GUB
137
138>  <ChainId>
139A
140
141>  <ResidueNumber>
142401
143
144>  <InsertionCode>
145
146
147>  <Model>
1481
149
150>  <AltIds>
151
152
153>  <MissingHeavyAtoms>
1540
155
156>  <ObservedFormula>
157C20 N9 O
158
159>  <Name>
160N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide
161
162>  <SystematicName>
163N-[5-[[3-cyano-7-[(1-methylimidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
164
165>  <Synonyms>
166
167
168>  <Type>
169NON-POLYMER
170
171>  <Formula>
172C20 H19 N9 O
173
174>  <MolecularWeight>
175401.425
176
177>  <ModifiedDate>
1782013-09-20
179
180>  <Parent>
181
182
183>  <OneLetterCode>
184
185
186>  <SubcomponentList>
187
188
189>  <AmbiguousFlag>
190N
191
192>  <InChI>
193InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27)
194
195>  <InChIKey>
196BVIIISKMMOOOPF-UHFFFAOYSA-N
197
198>  <SMILES>
199Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C
200
201$$$$
202