15EOB_5QQ_A_1401
2  RCSB PDB12061717313D
3Coordinates from PDB:5EOB:A:1401 Model:1 without hydrogens
4 29 33  0  0  0  0            999 V2000
5    1.7800   11.6800   30.6160   C 0  0  0  0  0  0  0  0  0  0  0  0
6    0.5860   13.7630   29.8840   C 0  0  0  0  0  0  0  0  0  0  0  0
7   -4.1260   14.3780   30.6240   C 0  0  0  0  0  0  0  0  0  0  0  0
8   -4.2350   13.1240   31.2330   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -1.8590   12.8060   30.8620   C 0  0  0  0  0  0  0  0  0  0  0  0
10   -1.6610    7.9540   29.2170   C 0  0  0  0  0  0  0  0  0  0  0  0
11   -4.1200    5.3000   28.9220   F 0  0  0  0  0  0  0  0  0  0  0  0
12   -3.0510    6.0740   28.6650   C 0  0  0  0  0  0  0  0  0  0  0  0
13   -2.2370    5.7870   27.5840   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -1.1370    6.5890   27.3150   C 0  0  0  0  0  0  0  0  0  0  0  0
15   -0.8480    7.6670   28.1330   C 0  0  0  0  0  0  0  0  0  0  0  0
16    0.2620    8.4730   27.8810   C 0  0  0  0  0  0  0  0  0  0  0  0
17    1.0100    8.3170   26.7000   C 0  0  0  0  0  0  0  0  0  0  0  0
18    2.0850    9.1110   26.4780   N 0  0  0  0  0  0  0  0  0  0  0  0
19    2.4360   10.0500   27.4200   C 0  0  0  0  0  0  0  0  0  0  0  0
20    3.4620   10.9740   27.4400   N 0  0  0  0  0  0  0  0  0  0  0  0
21    3.3520   11.6750   28.5970   N 0  0  0  0  0  0  0  0  0  0  0  0
22    2.2830   11.2120   29.2720   C 0  0  0  0  0  0  0  0  0  0  0  0
23    2.7170   12.4550   31.1640   F 0  0  0  0  0  0  0  0  0  0  0  0
24    1.5460   10.6170   31.3960   F 0  0  0  0  0  0  0  0  0  0  0  0
25    0.5240   12.5050   30.4860   C 0  0  0  0  0  0  0  0  0  0  0  0
26   -0.5590   14.5470   29.7670   C 0  0  0  0  0  0  0  0  0  0  0  0
27   -1.7940   14.0500   30.2770   C 0  0  0  0  0  0  0  0  0  0  0  0
28   -2.9330   14.8170   30.1610   N 0  0  0  0  0  0  0  0  0  0  0  0
29   -3.1090   12.3110   31.3610   C 0  0  0  0  0  0  0  0  0  0  0  0
30   -0.6830   12.0130   30.9800   C 0  0  0  0  0  0  0  0  0  0  0  0
31    1.7190   10.1980   28.5420   N 0  0  0  0  0  0  0  0  0  0  0  0
32    0.6160    9.4010   28.7930   N 0  0  0  0  0  0  0  0  0  0  0  0
33   -2.7660    7.1590   29.4800   C 0  0  0  0  0  0  0  0  0  0  0  0
34 14 13  2  0  0  0  0
35 14 15  1  0  0  0  0
36 13 12  1  0  0  0  0
37 10  9  2  0  0  0  0
38 10 11  1  0  0  0  0
39 15 16  2  0  0  0  0
40 15 27  1  0  0  0  0
41 16 17  1  0  0  0  0
42  9  8  1  0  0  0  0
43 12 11  1  0  0  0  0
44 12 28  2  0  0  0  0
45 11  6  2  0  0  0  0
46 27 28  1  0  0  0  0
47 27 18  1  0  0  0  0
48 17 18  2  0  0  0  0
49  8  7  1  0  0  0  0
50  8 29  2  0  0  0  0
51  6 29  1  0  0  0  0
52 18  1  1  0  0  0  0
53 22  2  2  0  0  0  0
54 22 23  1  0  0  0  0
55  2 21  1  0  0  0  0
56 24 23  2  0  0  0  0
57 24  3  1  0  0  0  0
58 23  5  1  0  0  0  0
59 21  1  1  0  0  0  0
60 21 26  2  0  0  0  0
61  1 19  1  0  0  0  0
62  1 20  1  0  0  0  0
63  3  4  2  0  0  0  0
64  5 26  1  0  0  0  0
65  5 25  2  0  0  0  0
66  4 25  1  0  0  0  0
67A    1
68C13
69A    2
70C17
71A    3
72C21
73A    4
74C22
75A    5
76C24
77A    6
78C28
79A    7
80F01
81A    8
82C02
83A    9
84C03
85A   10
86C04
87A   11
88C05
89A   12
90C06
91A   13
92C07
93A   14
94N08
95A   15
96C09
97A   16
98N10
99A   17
100N11
101A   18
102C12
103A   19
104F14
105A   20
106F15
107A   21
108C16
109A   22
110C18
111A   23
112C19
113A   24
114N20
115A   25
116C23
117A   26
118C25
119A   27
120N26
121A   28
122N27
123A   29
124C29
125M  END
126>  <InstanceId>
1275EOB_5QQ_A_1401
128
129>  <ChemCompId>
1305QQ
131
132>  <PdbId>
1335EOB
134
135>  <ChainId>
136A
137
138>  <ResidueNumber>
1391401
140
141>  <InsertionCode>
142
143
144>  <Model>
1451
146
147>  <AltIds>
148
149
150>  <MissingHeavyAtoms>
1510
152
153>  <ObservedFormula>
154C20 N6 F3
155
156>  <Name>
1576-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
158
159>  <SystematicName>
1606-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
161
162>  <Synonyms>
163
164
165>  <Type>
166NON-POLYMER
167
168>  <Formula>
169C20 H11 F3 N6
170
171>  <MolecularWeight>
172392.337
173
174>  <ModifiedDate>
1752016-10-14
176
177>  <Parent>
178
179
180>  <OneLetterCode>
181
182
183>  <SubcomponentList>
184
185
186>  <AmbiguousFlag>
187N
188
189>  <InChI>
190InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H
191
192>  <InChIKey>
193XQEJWZGYFBXKIF-UHFFFAOYSA-N
194
195>  <SMILES>
196c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F
197
198$$$$
199