14KFJ_1R0_A_202
2  RCSB PDB12061713213D
3Coordinates from PDB:4KFJ:A:202 Model:1 without hydrogens
4 31 34  0  0  0  0            999 V2000
5   15.0910    3.0250   18.9630   C 0  0  0  0  0  0  0  0  0  0  0  0
6   15.6710    4.4200   18.9170   C 0  0  0  0  0  0  0  0  0  0  0  0
7   16.9990    4.1330   18.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
8   17.6300    3.9070   17.7740   N 0  0  0  0  0  0  0  0  0  0  0  0
9   18.9300    3.5780   17.7750   C 0  0  0  0  0  0  0  0  0  0  0  0
10   19.5420    3.3620   16.6140   N 0  0  0  0  0  0  0  0  0  0  0  0
11   19.6070    3.4720   18.9230   N 0  0  0  0  0  0  0  0  0  0  0  0
12   18.9980    3.6950   20.1020   C 0  0  0  0  0  0  0  0  0  0  0  0
13   19.6000    3.5980   21.2890   N 0  0  0  0  0  0  0  0  0  0  0  0
14   17.6590    4.0120   20.1350   C 0  0  0  0  0  0  0  0  0  0  0  0
15   16.9710    4.2380   21.3800   C 0  0  0  0  0  0  0  0  0  0  0  0
16   16.4020    4.4140   22.3480   C 0  0  0  0  0  0  0  0  0  0  0  0
17   15.6270    4.6320   23.5680   C 0  0  0  0  0  0  0  0  0  0  0  0
18   14.4580    3.8350   23.4840   C 0  0  0  0  0  0  0  0  0  0  0  0
19   14.5040    2.4190   23.3400   C 0  0  0  0  0  0  0  0  0  0  0  0
20   13.2280    4.5080   23.5100   C 0  0  0  0  0  0  0  0  0  0  0  0
21   12.0590    3.7650   23.4330   C 0  0  0  0  0  0  0  0  0  0  0  0
22   10.7620    4.2040   23.4290   O 0  0  0  0  0  0  0  0  0  0  0  0
23   10.4690    5.5800   23.5280   C 0  0  0  0  0  0  0  0  0  0  0  0
24   12.1620    2.4190   23.3000   C 0  0  0  0  0  0  0  0  0  0  0  0
25   13.3060    1.6720   23.2810   C 0  0  0  0  0  0  0  0  0  0  0  0
26   13.1830    0.2620   23.1150   C 0  0  0  0  0  0  0  0  0  0  0  0
27   11.9890   -0.5180   23.1090   C 0  0  0  0  0  0  0  0  0  0  0  0
28   10.7020    0.0010   23.2620   C 0  0  0  0  0  0  0  0  0  0  0  0
29    9.5430   -0.7470   23.2340   C 0  0  0  0  0  0  0  0  0  0  0  0
30    9.6320   -2.1180   23.0600   N 0  0  0  0  0  0  0  0  0  0  0  0
31   10.8950   -2.6800   22.9020   C 0  0  0  0  0  0  0  0  0  0  0  0
32   12.0480   -1.9080   22.9210   C 0  0  0  0  0  0  0  0  0  0  0  0
33   13.2430   -2.5760   22.7410   C 0  0  0  0  0  0  0  0  0  0  0  0
34   14.3940   -1.8280   22.7620   C 0  0  0  0  0  0  0  0  0  0  0  0
35   14.3510   -0.4500   22.9560   C 0  0  0  0  0  0  0  0  0  0  0  0
36  6  5  1  0  0  0  0
37  4  5  2  0  0  0  0
38  4  3  1  0  0  0  0
39  5  7  1  0  0  0  0
40  2  3  1  0  0  0  0
41  2  1  1  0  0  0  0
42  7  8  2  0  0  0  0
43  3 10  2  0  0  0  0
44  8 10  1  0  0  0  0
45  8  9  1  0  0  0  0
46 10 11  1  0  0  0  0
47 11 12  3  0  0  0  0
48 12 13  1  0  0  0  0
49 29 30  2  0  0  0  0
50 29 28  1  0  0  0  0
51 30 31  1  0  0  0  0
52 27 28  2  0  0  0  0
53 27 26  1  0  0  0  0
54 28 23  1  0  0  0  0
55 31 22  2  0  0  0  0
56 26 25  2  0  0  0  0
57 23 22  1  0  0  0  0
58 23 24  2  0  0  0  0
59 22 21  1  0  0  0  0
60 25 24  1  0  0  0  0
61 21 20  2  0  0  0  0
62 21 15  1  0  0  0  0
63 20 17  1  0  0  0  0
64 15 14  2  0  0  0  0
65 18 17  1  0  0  0  0
66 18 19  1  0  0  0  0
67 17 16  2  0  0  0  0
68 14 16  1  0  0  0  0
69 14 13  1  0  0  0  0
70A    1
71CAA
72A    2
73CAP
74A    3
75C4
76A    4
77N3
78A    5
79C2
80A    6
81NAC
82A    7
83N1
84A    8
85C6
86A    9
87NAD
88A   10
89C5
90A   11
91CAF
92A   12
93CAE
94A   13
95CAQ
96A   14
97CAW
98A   15
99CAN
100A   16
101CAM
102A   17
103CAY
104A   18
105OAU
106A   19
107CAB
108A   20
109CAO
110A   21
111CAZ
112A   22
113CBC
114A   23
115CBE
116A   24
117CAK
118A   25
119CAH
120A   26
121NAR
122A   27
123CAL
124A   28
125CBD
126A   29
127CAJ
128A   30
129CAG
130A   31
131CAI
132M  END
133>  <InstanceId>
1344KFJ_1R0_A_202
135
136>  <ChemCompId>
1371R0
138
139>  <PdbId>
1404KFJ
141
142>  <ChainId>
143A
144
145>  <ResidueNumber>
146202
147
148>  <InsertionCode>
149
150
151>  <Model>
1521
153
154>  <AltIds>
155
156
157>  <MissingHeavyAtoms>
1580
159
160>  <ObservedFormula>
161C25 N5 O
162
163>  <Name>
1646-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
165
166>  <SystematicName>
1676-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxy-phenyl)prop-1-ynyl]pyrimidine-2,4-diamine
168
169>  <Synonyms>
170
171
172>  <Type>
173NON-POLYMER
174
175>  <Formula>
176C25 H23 N5 O
177
178>  <MolecularWeight>
179409.483
180
181>  <ModifiedDate>
1822013-10-04
183
184>  <Parent>
185
186
187>  <OneLetterCode>
188
189
190>  <SubcomponentList>
191
192
193>  <AmbiguousFlag>
194N
195
196>  <InChI>
197InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)
198
199>  <InChIKey>
200IZQBFFXMDOOSIE-UHFFFAOYSA-N
201
202>  <SMILES>
203CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4
204
205$$$$
206