14CCU_AWF_A_1500
2  RCSB PDB12061712013D
3Coordinates from PDB:4CCU:A:1500 Model:1 without hydrogens
4 32 35  0  0  0  0            999 V2000
5   34.6610   46.9170    8.9240   C 0  0  0  0  0  0  0  0  0  0  0  0
6   34.9340   46.7420   10.3000   C 0  0  0  0  0  0  0  0  0  0  0  0
7   29.8850   45.9040    8.5890   C 0  0  0  0  0  0  0  0  0  0  0  0
8   33.4390   44.7990   10.3460   C 0  0  0  0  0  0  0  0  0  0  0  0
9   33.1040   47.4080    5.0940   C 0  0  0  0  0  0  0  0  0  0  0  0
10   33.4890   46.1150    4.7530   C 0  0  0  0  0  0  0  0  0  0  0  0
11   27.7900   46.4170    9.6050   C 0  0  0  0  0  0  0  0  0  0  0  0
12   28.8210   46.8210    8.7300   C 0  0  0  0  0  0  0  0  0  0  0  0
13   33.1320   44.9420    8.9410   C 0  0  0  0  0  0  0  0  0  0  0  0
14   33.7680   46.0350    8.2280   C 0  0  0  0  0  0  0  0  0  0  0  0
15   29.9410   44.6560    9.2670   C 0  0  0  0  0  0  0  0  0  0  0  0
16   34.3240   45.6870   10.9990   C 0  0  0  0  0  0  0  0  0  0  0  0
17   28.8460   48.1030    7.9860   C 0  0  0  0  0  0  0  0  0  0  0  0
18   27.8490   48.9200    7.4270   C 0  0  0  0  0  0  0  0  0  0  0  0
19   28.8550   44.3450   10.1220   C 0  0  0  0  0  0  0  0  0  0  0  0
20   29.6350   50.1390    6.8480   C 0  0  0  0  0  0  0  0  0  0  0  0
21   26.3670   48.7270    7.4240   C 0  0  0  0  0  0  0  0  0  0  0  0
22   32.7850   42.5370    8.1600   C 0  0  0  0  0  0  0  0  0  0  0  0
23   30.0460   52.6170    6.8240   C 0  0  0  0  0  0  0  0  0  0  0  0
24   30.2210   51.2610    4.7090   C 0  0  0  0  0  0  0  0  0  0  0  0
25   32.1420   43.9230    8.3280   C 0  0  0  0  0  0  0  0  0  0  0  0
26   30.4360   51.2650    6.2290   C 0  0  0  0  0  0  0  0  0  0  0  0
27   27.7900   45.2170   10.2870   N 0  0  0  0  0  0  0  0  0  0  0  0
28   33.1540   47.5550    6.4170   N 0  0  0  0  0  0  0  0  0  0  0  0
29   33.7890   45.4190    5.8530   N 0  0  0  0  0  0  0  0  0  0  0  0
30   28.3190   50.0640    6.7910   N 0  0  0  0  0  0  0  0  0  0  0  0
31   33.5740   46.3220    6.8380   N 0  0  0  0  0  0  0  0  0  0  0  0
32   28.8470   43.1210   10.8300   N 0  0  0  0  0  0  0  0  0  0  0  0
33   31.8360   51.0580    6.4700   O 0  0  0  0  0  0  0  0  0  0  0  0
34   30.9610   43.7170    9.1740   O 0  0  0  0  0  0  0  0  0  0  0  0
35   34.5820   45.5240   12.3040   F 0  0  0  0  0  0  0  0  0  0  0  0
36   30.3840   48.8420    7.6740   S 0  0  0  0  0  0  0  0  0  0  0  0
37  1  2  1  0  0  0  0
38  1 10  2  0  0  0  0
39  2 12  2  0  0  0  0
40  3  8  1  0  0  0  0
41  3 11  2  0  0  0  0
42  4  9  2  0  0  0  0
43  4 12  1  0  0  0  0
44  5  6  1  0  0  0  0
45  5 24  2  0  0  0  0
46  6 25  2  0  0  0  0
47  7  8  2  0  0  0  0
48  7 23  1  0  0  0  0
49  8 13  1  0  0  0  0
50  9 10  1  0  0  0  0
51  9 21  1  0  0  0  0
52 10 27  1  0  0  0  0
53 11 15  1  0  0  0  0
54 11 30  1  0  0  0  0
55 12 31  1  0  0  0  0
56 13 14  2  0  0  0  0
57 13 32  1  0  0  0  0
58 14 17  1  0  0  0  0
59 14 26  1  0  0  0  0
60 15 23  2  0  0  0  0
61 15 28  1  0  0  0  0
62 16 22  1  0  0  0  0
63 16 26  2  0  0  0  0
64 16 32  1  0  0  0  0
65 18 21  1  0  0  0  0
66 19 22  1  0  0  0  0
67 20 22  1  0  0  0  0
68 21 30  1  0  0  0  0
69 22 29  1  0  0  0  0
70 24 27  1  0  0  0  0
71 25 27  1  0  0  0  0
72A    1
73C13
74A    2
75C14
76A    3
77C6
78A    4
79C16
80A    5
81C20
82A    6
83C21
84A    7
85C4
86A    8
87C5
88A    9
89C10
90A   10
91C12
92A   11
93C1
94A   12
95C15
96A   13
97C23
98A   14
99C24
100A   15
101C2
102A   16
103C26
104A   17
105C30
106A   18
107C11
108A   19
109C31
110A   20
111C32
112A   21
113C9
114A   22
115C28
116A   23
117N3
118A   24
119N19
120A   25
121N22
122A   26
123N25
124A   27
125N18
126A   28
127N8
128A   29
129O29
130A   30
131O7
132A   31
133F17
134A   32
135S27
136M  END
137>  <InstanceId>
1384CCU_AWF_A_1500
139
140>  <ChemCompId>
141AWF
142
143>  <PdbId>
1444CCU
145
146>  <ChainId>
147A
148
149>  <ResidueNumber>
1501500
151
152>  <InsertionCode>
153
154
155>  <Model>
1561
157
158>  <AltIds>
159
160
161>  <MissingHeavyAtoms>
1620
163
164>  <ObservedFormula>
165C22 N6 O2 S F
166
167>  <Name>
1682-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol
169
170>  <SystematicName>
1712-[5-[6-azanyl-5-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol
172
173>  <Synonyms>
174
175
176>  <Type>
177non-polymer
178
179>  <Formula>
180C22 H23 F N6 O2 S
181
182>  <MolecularWeight>
183454.52
184
185>  <ModifiedDate>
1862014-09-05
187
188>  <Parent>
189
190
191>  <OneLetterCode>
192
193
194>  <SubcomponentList>
195
196
197>  <AmbiguousFlag>
198N
199
200>  <InChI>
201InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1
202
203>  <InChIKey>
204ZRJMPUZTCOUGJH-CYBMUJFWSA-N
205
206>  <SMILES>
207Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F
208
209$$$$
210