14HTX_19F_A_1003
2  RCSB PDB12061712553D
3Coordinates from PDB:4HTX:A:1003 Model:1 without hydrogens
4 35 38  0  0  0  0            999 V2000
5  -13.0200   27.3340   22.1530   C 0  0  0  0  0  0  0  0  0  0  0  0
6  -12.8850   28.2860   23.2160   O 0  0  0  0  0  0  0  0  0  0  0  0
7  -12.8690   27.7290   24.4620   C 0  0  0  0  0  0  0  0  0  0  0  0
8  -12.9750   26.3600   24.6930   C 0  0  0  0  0  0  0  0  0  0  0  0
9  -12.7370   28.6160   25.5260   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -12.6350   29.9400   25.1970   O 0  0  0  0  0  0  0  0  0  0  0  0
11  -12.5040   30.7650   26.3590   C 0  0  0  0  0  0  0  0  0  0  0  0
12  -12.7080   28.1410   26.8380   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -12.8110   26.7670   27.0750   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -12.9580   25.8780   26.0010   C 0  0  0  0  0  0  0  0  0  0  0  0
15  -13.0680   24.5100   26.2370   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -14.3840   24.0080   26.0690   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -15.2560   23.8620   27.1510   N 0  0  0  0  0  0  0  0  0  0  0  0
18  -16.5300   23.3390   26.9790   C 0  0  0  0  0  0  0  0  0  0  0  0
19  -17.2640   23.2430   27.9630   O 0  0  0  0  0  0  0  0  0  0  0  0
20  -14.8270   23.6060   24.8750   N 0  0  0  0  0  0  0  0  0  0  0  0
21  -16.0110   23.1260   24.7620   N 0  0  0  0  0  0  0  0  0  0  0  0
22  -16.9060   22.9700   25.7460   C 0  0  0  0  0  0  0  0  0  0  0  0
23  -18.0080   22.4420   25.1880   C 0  0  0  0  0  0  0  0  0  0  0  0
24  -19.3310   22.0540   25.8770   C 0  0  0  0  0  0  0  0  0  0  0  0
25  -17.8170   22.2620   23.8800   N 0  0  0  0  0  0  0  0  0  0  0  0
26  -16.5930   22.7140   23.6340   C 0  0  0  0  0  0  0  0  0  0  0  0
27  -15.9120   22.6760   22.2470   C 0  0  0  0  0  0  0  0  0  0  0  0
28  -14.6030   21.8660   22.2630   C 0  0  0  0  0  0  0  0  0  0  0  0
29  -14.8790   20.4440   22.7480   C 0  0  0  0  0  0  0  0  0  0  0  0
30  -14.0770   21.8350   20.9370   O 0  0  0  0  0  0  0  0  0  0  0  0
31  -15.7350   24.0450   21.5370   C 0  0  0  0  0  0  0  0  0  0  0  0
32  -17.0970   24.6660   21.1290   C 0  0  0  0  0  0  0  0  0  0  0  0
33  -16.8260   25.9720   20.3600   C 0  0  0  0  0  0  0  0  0  0  0  0
34  -18.0110   26.5380   19.8620   C 0  0  0  0  0  0  0  0  0  0  0  0
35  -18.2980   26.4170   18.5060   C 0  0  0  0  0  0  0  0  0  0  0  0
36  -19.4580   26.9590   17.9560   C 0  0  0  0  0  0  0  0  0  0  0  0
37  -20.3470   27.6340   18.7750   C 0  0  0  0  0  0  0  0  0  0  0  0
38  -20.0670   27.7550   20.1320   C 0  0  0  0  0  0  0  0  0  0  0  0
39  -18.9010   27.2150   20.6740   C 0  0  0  0  0  0  0  0  0  0  0  0
40 32 31  2  0  0  0  0
41 32 33  1  0  0  0  0
42 31 30  1  0  0  0  0
43 33 34  2  0  0  0  0
44 30 29  1  0  0  0  0
45 30 35  2  0  0  0  0
46 34 35  1  0  0  0  0
47 29 28  1  0  0  0  0
48 26 24  1  0  0  0  0
49 28 27  1  0  0  0  0
50 27 23  1  0  0  0  0
51  1  2  1  0  0  0  0
52 23 24  1  0  0  0  0
53 23 22  1  0  0  0  0
54 24 25  1  0  0  0  0
55  2  3  1  0  0  0  0
56 22 21  2  0  0  0  0
57 22 17  1  0  0  0  0
58 21 19  1  0  0  0  0
59  3  4  2  0  0  0  0
60  3  5  1  0  0  0  0
61  4 10  1  0  0  0  0
62 17 16  1  0  0  0  0
63 17 18  1  0  0  0  0
64 16 12  2  0  0  0  0
65 19 18  2  0  0  0  0
66 19 20  1  0  0  0  0
67  6  5  1  0  0  0  0
68  6  7  1  0  0  0  0
69  5  8  2  0  0  0  0
70 18 14  1  0  0  0  0
71 10 11  1  0  0  0  0
72 10  9  2  0  0  0  0
73 12 11  1  0  0  0  0
74 12 13  1  0  0  0  0
75  8  9  1  0  0  0  0
76 14 13  1  0  0  0  0
77 14 15  2  0  0  0  0
78A    1
79CAB
80A    2
81OAW
82A    3
83CBC
84A    4
85CAN
86A    5
87CBB
88A    6
89OAV
90A    7
91CAA
92A    8
93CAM
94A    9
95CAL
96A   10
97CAY
98A   11
99CAR
100A   12
101CBA
102A   13
103NAU
104A   14
105CBE
106A   15
107OAE
108A   16
109NAT
110A   17
111NBI
112A   18
113CBF
114A   19
115CAZ
116A   20
117CAC
118A   21
119NAS
120A   22
121CBD
122A   23
123CBH
124A   24
125CBG
126A   25
127CAD
128A   26
129OAF
130A   27
131CAQ
132A   28
133CAO
134A   29
135CAP
136A   30
137CAX
138A   31
139CAJ
140A   32
141CAH
142A   33
143CAG
144A   34
145CAI
146A   35
147CAK
148M  END
149>  <InstanceId>
1504HTX_19F_A_1003
151
152>  <ChemCompId>
15319F
154
155>  <PdbId>
1564HTX
157
158>  <ChainId>
159A
160
161>  <ResidueNumber>
1621003
163
164>  <InsertionCode>
165
166
167>  <Model>
1681
169
170>  <AltIds>
171
172
173>  <MissingHeavyAtoms>
1740
175
176>  <ObservedFormula>
177C27 N4 O4
178
179>  <Name>
1802-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one
181
182>  <SystematicName>
1832-[(3,4-dimethoxyphenyl)methyl]-5-methyl-7-[(2R,3R)-2-oxidanyl-6-phenyl-hexan-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
184
185>  <Synonyms>
186BAY60-7550
187
188>  <Type>
189NON-POLYMER
190
191>  <Formula>
192C27 H32 N4 O4
193
194>  <MolecularWeight>
195476.567
196
197>  <ModifiedDate>
1982013-08-23
199
200>  <Parent>
201
202
203>  <OneLetterCode>
204
205
206>  <SubcomponentList>
207
208
209>  <AmbiguousFlag>
210N
211
212>  <InChI>
213InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
214
215>  <InChIKey>
216MYTWFJKBZGMYCS-NQIIRXRSSA-N
217
218>  <SMILES>
219Cc1c2n(c(n1)[C@@H](CCCc3ccccc3)[C@@H](C)O)N=C(NC2=O)Cc4ccc(c(c4)OC)OC
220
221$$$$
222