15A2S_OTF_A_1
2  RCSB PDB12061716443D
3Coordinates from PDB:5A2S:A:1 Model:1 without hydrogens
4 27 30  0  0  0  0            999 V2000
5   -2.2990  -15.8090  -40.6070   C 0  0  0  0  0  0  0  0  0  0  0  0
6   -3.5740  -15.2990  -39.9550   C 0  0  0  0  0  0  0  0  0  0  0  0
7   -4.8320  -15.0310  -40.8050   C 0  0  0  0  0  0  0  0  0  0  0  0
8   -4.8210  -16.1400  -39.7540   C 0  0  0  0  0  0  0  0  0  0  0  0
9   -3.3990  -14.5190  -38.9140   F 0  0  0  0  0  0  0  0  0  0  0  0
10   -2.1780  -16.2800  -41.7340   O 0  0  0  0  0  0  0  0  0  0  0  0
11   -1.2590  -15.5860  -39.8080   N 0  0  0  0  0  0  0  0  0  0  0  0
12    0.0560  -15.7850  -40.2160   O 0  0  0  0  0  0  0  0  0  0  0  0
13   -4.9590  -17.5090  -40.2760   C 0  0  0  0  0  0  0  0  0  0  0  0
14   -6.0410  -17.8020  -41.0950   C 0  0  0  0  0  0  0  0  0  0  0  0
15   -6.2180  -19.0910  -41.5730   C 0  0  0  0  0  0  0  0  0  0  0  0
16   -5.3280  -20.0890  -41.1960   C 0  0  0  0  0  0  0  0  0  0  0  0
17   -4.2560  -19.8010  -40.3560   C 0  0  0  0  0  0  0  0  0  0  0  0
18   -4.0800  -18.5070  -39.8860   C 0  0  0  0  0  0  0  0  0  0  0  0
19   -5.4390  -13.6990  -40.4910   C 0  0  0  0  0  0  0  0  0  0  0  0
20   -6.2520  -13.4630  -39.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
21   -6.7790  -12.1970  -39.1300   C 0  0  0  0  0  0  0  0  0  0  0  0
22   -6.5110  -11.1400  -39.9890   C 0  0  0  0  0  0  0  0  0  0  0  0
23   -5.6940  -11.3660  -41.0920   C 0  0  0  0  0  0  0  0  0  0  0  0
24   -5.1700  -12.6310  -41.3360   C 0  0  0  0  0  0  0  0  0  0  0  0
25   -7.0590   -9.7800  -39.7220   C 0  0  0  0  0  0  0  0  0  0  0  0
26   -7.0920   -8.8440  -40.7110   N 0  0  0  0  0  0  0  0  0  0  0  0
27   -7.5640   -7.6120  -40.4670   C 0  0  0  0  0  0  0  0  0  0  0  0
28   -8.0130   -7.2940  -39.1850   C 0  0  0  0  0  0  0  0  0  0  0  0
29   -7.9550   -8.2550  -38.1780   C 0  0  0  0  0  0  0  0  0  0  0  0
30   -7.4800   -9.4720  -38.4670   N 0  0  0  0  0  0  0  0  0  0  0  0
31   -8.4900   -6.0690  -38.9120   F 0  0  0  0  0  0  0  0  0  0  0  0
32  1  2  1  0  0  0  0
33  1  6  2  0  0  0  0
34  1  7  1  0  0  0  0
35  2  3  1  0  0  0  0
36  2  4  1  0  0  0  0
37  2  5  1  0  0  0  0
38  3  4  1  0  0  0  0
39  3 15  1  0  0  0  0
40  4  9  1  0  0  0  0
41  7  8  1  0  0  0  0
42  9 10  1  0  0  0  0
43  9 14  2  0  0  0  0
44 10 11  2  0  0  0  0
45 11 12  1  0  0  0  0
46 12 13  2  0  0  0  0
47 13 14  1  0  0  0  0
48 15 16  1  0  0  0  0
49 15 20  2  0  0  0  0
50 16 17  2  0  0  0  0
51 17 18  1  0  0  0  0
52 18 19  2  0  0  0  0
53 18 21  1  0  0  0  0
54 19 20  1  0  0  0  0
55 21 22  1  0  0  0  0
56 21 26  2  0  0  0  0
57 22 23  2  0  0  0  0
58 23 24  1  0  0  0  0
59 24 25  2  0  0  0  0
60 24 27  1  0  0  0  0
61 25 26  1  0  0  0  0
62A    1
63C1
64A    2
65C2
66A    3
67C3
68A    4
69C4
70A    5
71F5
72A    6
73O6
74A    7
75N7
76A    8
77O8
78A    9
79C9
80A   10
81C10
82A   11
83C11
84A   12
85C12
86A   13
87C13
88A   14
89C14
90A   15
91C15
92A   16
93C16
94A   17
95C17
96A   18
97C18
98A   19
99C19
100A   20
101C20
102A   21
103C21
104A   22
105N22
106A   23
107C23
108A   24
109C24
110A   25
111C25
112A   26
113N26
114A   27
115F27
116M  END
117>  <InstanceId>
1185A2S_OTF_A_1
119
120>  <ChemCompId>
121OTF
122
123>  <PdbId>
1245A2S
125
126>  <ChainId>
127A
128
129>  <ResidueNumber>
1301
131
132>  <InsertionCode>
133
134
135>  <Model>
1361
137
138>  <AltIds>
139
140
141>  <MissingHeavyAtoms>
1420
143
144>  <ObservedFormula>
145C20 N3 O2 F2
146
147>  <Name>
148(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
149
150>  <SystematicName>
151(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
152
153>  <Synonyms>
154
155
156>  <Type>
157non-polymer
158
159>  <Formula>
160C20 H15 F2 N3 O2
161
162>  <MolecularWeight>
163367.349
164
165>  <ModifiedDate>
1662016-02-05
167
168>  <Parent>
169
170
171>  <OneLetterCode>
172
173
174>  <SubcomponentList>
175
176
177>  <AmbiguousFlag>
178N
179
180>  <InChI>
181InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
182
183>  <InChIKey>
184MREATSZIGJDNKB-HLIPFELVSA-N
185
186>  <SMILES>
187c1ccc(cc1)[C@@H]2[C@H]([C@@]2(C(=O)NO)F)c3ccc(cc3)c4ncc(cn4)F
188
189$$$$
190