15JUN_6NU_A_4000
2  RCSB PDB12061718303D
3Coordinates from PDB:5JUN:A:4000 Model:1 without hydrogens
4 28 31  0  0  0  0            999 V2000
5  -52.8980   -4.4830    5.2380   F 0  0  0  0  0  0  0  0  0  0  0  0
6  -52.0940   -4.3160    4.1670   C 0  0  0  0  0  0  0  0  0  0  0  0
7  -52.5060   -3.5720    3.0710   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -51.7060   -3.3770    2.0180   N 0  0  0  0  0  0  0  0  0  0  0  0
9  -50.5270   -3.9040    2.0800   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -50.0270   -4.6490    3.0610   N 0  0  0  0  0  0  0  0  0  0  0  0
11  -50.7990   -4.8830    4.1270   C 0  0  0  0  0  0  0  0  0  0  0  0
12  -50.3360   -5.6490    5.1260   N 0  0  0  0  0  0  0  0  0  0  0  0
13  -49.0080   -6.2580    5.0520   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -49.2450   -7.7850    5.0980   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -49.8860   -8.1600    3.7880   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -51.1730   -8.3210    3.8650   O 0  0  0  0  0  0  0  0  0  0  0  0
17  -49.2570   -8.2900    2.7620   O 0  0  0  0  0  0  0  0  0  0  0  0
18  -48.0370   -5.8150    6.1550   C 0  0  0  0  0  0  0  0  0  0  0  0
19  -46.5830   -6.3180    6.0040   C 0  0  0  0  0  0  0  0  0  0  0  0
20  -46.2070   -4.9640    5.4070   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -47.4910   -4.3780    5.9900   C 0  0  0  0  0  0  0  0  0  0  0  0
22  -48.6280   -6.0830    7.5440   C 0  0  0  0  0  0  0  0  0  0  0  0
23  -49.6650   -3.6480    0.9650   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -48.2740   -4.0530    0.7310   C 0  0  0  0  0  0  0  0  0  0  0  0
25  -47.3580   -4.7530    1.5110   C 0  0  0  0  0  0  0  0  0  0  0  0
26  -46.1000   -4.9290    1.0020   C 0  0  0  0  0  0  0  0  0  0  0  0
27  -45.1940   -5.6020    1.7530   F 0  0  0  0  0  0  0  0  0  0  0  0
28  -45.7620   -4.4140   -0.2800   C 0  0  0  0  0  0  0  0  0  0  0  0
29  -46.6530   -3.7500   -1.0220   N 0  0  0  0  0  0  0  0  0  0  0  0
30  -47.8790   -3.5820   -0.5060   C 0  0  0  0  0  0  0  0  0  0  0  0
31  -48.9260   -2.9150   -1.0700   N 0  0  0  0  0  0  0  0  0  0  0  0
32  -49.9810   -2.9530   -0.1990   C 0  0  0  0  0  0  0  0  0  0  0  0
33 27 26  1  0  0  0  0
34 27 28  1  0  0  0  0
35 25 26  2  0  0  0  0
36 25 24  1  0  0  0  0
37 26 20  1  0  0  0  0
38 24 22  2  0  0  0  0
39 28 19  2  0  0  0  0
40 20 19  1  0  0  0  0
41 20 21  2  0  0  0  0
42 19  5  1  0  0  0  0
43 22 21  1  0  0  0  0
44 22 23  1  0  0  0  0
45  4  5  2  0  0  0  0
46  4  3  1  0  0  0  0
47  5  6  1  0  0  0  0
48 13 11  2  0  0  0  0
49  6  7  2  0  0  0  0
50  3  2  2  0  0  0  0
51 11 12  1  0  0  0  0
52 11 10  1  0  0  0  0
53  7  2  1  0  0  0  0
54  7  8  1  0  0  0  0
55  2  1  1  0  0  0  0
56  9 10  1  0  0  0  0
57  9  8  1  0  0  0  0
58  9 14  1  0  0  0  0
59 16 17  1  0  0  0  0
60 16 15  1  0  0  0  0
61 17 14  1  0  0  0  0
62 15 14  1  0  0  0  0
63 14 18  1  0  0  0  0
64A    1
65F2
66A    2
67C10
68A    3
69C11
70A    4
71N2
72A    5
73C12
74A    6
75N3
76A    7
77C9
78A    8
79N1
80A    9
81C6
82A   10
83C7
84A   11
85C8
86A   12
87O2
88A   13
89O1
90A   14
91C2
92A   15
93C5
94A   16
95C4
96A   17
97C3
98A   18
99C1
100A   19
101C13
102A   20
103C16
104A   21
105C17
106A   22
107C18
108A   23
109F1
110A   24
111C19
112A   25
113N5
114A   26
115C15
116A   27
117N4
118A   28
119C14
120M  END
121>  <InstanceId>
1225JUN_6NU_A_4000
123
124>  <ChemCompId>
1256NU
126
127>  <PdbId>
1285JUN
129
130>  <ChainId>
131A
132
133>  <ResidueNumber>
1344000
135
136>  <InsertionCode>
137
138
139>  <Model>
1401
141
142>  <AltIds>
143
144
145>  <MissingHeavyAtoms>
1460
147
148>  <ObservedFormula>
149C19 N5 O2 F2
150
151>  <Name>
152(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
153
154>  <SystematicName>
155(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
156
157>  <Synonyms>
158
159
160>  <Type>
161NON-POLYMER
162
163>  <Formula>
164C19 H19 F2 N5 O2
165
166>  <MolecularWeight>
167387.383
168
169>  <ModifiedDate>
1702017-05-12
171
172>  <Parent>
173
174
175>  <OneLetterCode>
176
177
178>  <SubcomponentList>
179
180
181>  <AmbiguousFlag>
182N
183
184>  <InChI>
185InChI=1S/C19H19F2N5O2/c1-19(3-2-4-19)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16/h5,7-9,14H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1
186
187>  <InChIKey>
188BEVIQKVDXVXDJA-CQSZACIVSA-N
189
190>  <SMILES>
191CC1(CCC1)[C@@H](CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F
192
193$$$$
194