14CMT_GWH_A_2401
2  RCSB PDB12061712043D
3Coordinates from PDB:4CMT:A:2401 Model:1 without hydrogens
4 32 35  0  0  0  0            999 V2000
5   30.0790   44.7040    9.2780   C 0  0  0  0  0  0  0  0  0  0  0  0
6   28.9810   44.3830   10.1220   C 0  0  0  0  0  0  0  0  0  0  0  0
7   27.8970   45.2190   10.2550   N 0  0  0  0  0  0  0  0  0  0  0  0
8   27.8780   46.3940    9.5550   C 0  0  0  0  0  0  0  0  0  0  0  0
9   28.9050   46.8280    8.6860   C 0  0  0  0  0  0  0  0  0  0  0  0
10   30.0040   45.9390    8.5730   C 0  0  0  0  0  0  0  0  0  0  0  0
11   31.1140   43.7830    9.2250   O 0  0  0  0  0  0  0  0  0  0  0  0
12   28.9800   43.1830   10.8520   N 0  0  0  0  0  0  0  0  0  0  0  0
13   32.3050   43.9770    8.4000   C 0  0  0  0  0  0  0  0  0  0  0  0
14   33.2620   45.0350    8.9830   C 0  0  0  0  0  0  0  0  0  0  0  0
15   32.9800   42.6020    8.2990   C 0  0  0  0  0  0  0  0  0  0  0  0
16   33.7880   46.1530    8.2350   C 0  0  0  0  0  0  0  0  0  0  0  0
17   34.6690   47.1000    8.8490   C 0  0  0  0  0  0  0  0  0  0  0  0
18   35.0370   46.9500   10.2090   C 0  0  0  0  0  0  0  0  0  0  0  0
19   34.5280   45.8600   10.9490   C 0  0  0  0  0  0  0  0  0  0  0  0
20   33.6590   44.9160   10.3630   C 0  0  0  0  0  0  0  0  0  0  0  0
21   34.8730   45.7160   12.2330   F 0  0  0  0  0  0  0  0  0  0  0  0
22   33.4740   46.3850    6.8690   N 0  0  0  0  0  0  0  0  0  0  0  0
23   32.7880   47.4920    6.4770   N 0  0  0  0  0  0  0  0  0  0  0  0
24   32.7150   47.3170    5.1550   C 0  0  0  0  0  0  0  0  0  0  0  0
25   33.3500   46.1310    4.8000   C 0  0  0  0  0  0  0  0  0  0  0  0
26   33.8380   45.5290    5.8870   N 0  0  0  0  0  0  0  0  0  0  0  0
27   28.8470   48.1140    7.9510   C 0  0  0  0  0  0  0  0  0  0  0  0
28   27.5980   48.6860    7.5730   C 0  0  0  0  0  0  0  0  0  0  0  0
29   27.5410   49.9120    6.8770   C 0  0  0  0  0  0  0  0  0  0  0  0
30   28.7260   50.6180    6.5290   C 0  0  0  0  0  0  0  0  0  0  0  0
31   29.9840   50.0740    6.8910   C 0  0  0  0  0  0  0  0  0  0  0  0
32   30.0420   48.8380    7.5940   C 0  0  0  0  0  0  0  0  0  0  0  0
33   25.9600   50.5610    6.4550   S 0  0  0  0  0  0  0  0  0  0  0  0
34   26.0710   51.1330    4.7820   C 0  0  0  0  0  0  0  0  0  0  0  0
35   25.0060   49.4670    6.4620   O 0  0  0  0  0  0  0  0  0  0  0  0
36   25.7680   51.7080    7.3250   O 0  0  0  0  0  0  0  0  0  0  0  0
37  1  2  2  0  0  0  0
38  1  6  1  0  0  0  0
39  1  7  1  0  0  0  0
40  2  3  1  0  0  0  0
41  2  8  1  0  0  0  0
42  3  4  2  0  0  0  0
43  4  5  1  0  0  0  0
44  5  6  2  0  0  0  0
45  5 23  1  0  0  0  0
46  7  9  1  0  0  0  0
47  9 10  1  0  0  0  0
48  9 11  1  0  0  0  0
49 10 12  2  0  0  0  0
50 10 16  1  0  0  0  0
51 12 13  1  0  0  0  0
52 12 18  1  0  0  0  0
53 13 14  2  0  0  0  0
54 14 15  1  0  0  0  0
55 15 16  2  0  0  0  0
56 15 17  1  0  0  0  0
57 18 19  1  0  0  0  0
58 18 22  1  0  0  0  0
59 19 20  1  0  0  0  0
60 20 21  2  0  0  0  0
61 21 22  1  0  0  0  0
62 23 24  2  0  0  0  0
63 23 28  1  0  0  0  0
64 24 25  1  0  0  0  0
65 25 26  2  0  0  0  0
66 25 29  1  0  0  0  0
67 26 27  1  0  0  0  0
68 27 28  2  0  0  0  0
69 29 30  1  0  0  0  0
70 29 31  2  0  0  0  0
71 29 32  2  0  0  0  0
72A    1
73C1
74A    2
75C2
76A    3
77N3
78A    4
79C4
80A    5
81C5
82A    6
83C6
84A    7
85O7
86A    8
87N8
88A    9
89C9
90A   10
91C10
92A   11
93C11
94A   12
95C12
96A   13
97C13
98A   14
99C14
100A   15
101C15
102A   16
103C16
104A   17
105F17
106A   18
107N18
108A   19
109N19
110A   20
111C20
112A   21
113C21
114A   22
115N22
116A   23
117C23
118A   24
119C24
120A   25
121C25
122A   26
123C26
124A   27
125C27
126A   28
127C28
128A   29
129S29
130A   30
131C30
132A   31
133O31
134A   32
135O32
136M  END
137>  <InstanceId>
1384CMT_GWH_A_2401
139
140>  <ChemCompId>
141GWH
142
143>  <PdbId>
1444CMT
145
146>  <ChainId>
147A
148
149>  <ResidueNumber>
1502401
151
152>  <InsertionCode>
153
154
155>  <Model>
1561
157
158>  <AltIds>
159
160
161>  <MissingHeavyAtoms>
1620
163
164>  <ObservedFormula>
165C22 N5 O3 S F
166
167>  <Name>
1683-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine
169
170>  <SystematicName>
1713-[(1R)-1-[2-(1,3-dihydro-1,2,3-triazol-2-yl)-5-fluoranyl-phenyl]ethoxy]-5-(3-methylsulfonylphenyl)pyridin-2-amine
172
173>  <Synonyms>
174
175
176>  <Type>
177NON-POLYMER
178
179>  <Formula>
180C22 H22 F N5 O3 S
181
182>  <MolecularWeight>
183455.505
184
185>  <ModifiedDate>
1862014-05-23
187
188>  <Parent>
189
190
191>  <OneLetterCode>
192
193
194>  <SubcomponentList>
195
196
197>  <AmbiguousFlag>
198N
199
200>  <InChI>
201InChI=1S/C22H22FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14,26-27H,1-2H3,(H2,24,25)/t14-/m1/s1
202
203>  <InChIKey>
204CNOPXBIRDNNWIV-CQSZACIVSA-N
205
206>  <SMILES>
207C[C@H](c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C
208
209$$$$
210