5MVD_U91_A_403
  RCSB PDB12061719063D
Coordinates from PDB:5MVD:A:403 Model:1 without hydrogens
 27 29  0  0  0  0            999 V2000
   14.3000  100.4530   24.8270   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.4720  100.7710   23.4120   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.0160  100.1980   24.9610   N 0  0  0  0  0  0  0  0  0  0  0  0
   13.1910  100.6350   22.8200   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.3790  100.3030   23.7780   N 0  0  0  0  0  0  0  0  0  0  0  0
   10.9680  100.0960   23.5100   C 0  0  0  0  0  0  0  0  0  0  0  0
   15.2340  100.3920   25.9210   O 0  0  0  0  0  0  0  0  0  0  0  0
   12.7430  100.8340   21.3790   C 0  0  0  0  0  0  0  0  0  0  0  0
   15.7610  101.1000   22.6720   C 0  0  0  0  0  0  0  0  0  0  0  0
   15.8900  101.2280   21.4860   O 0  0  0  0  0  0  0  0  0  0  0  0
   16.8760  101.1590   23.5420   N 0  0  0  0  0  0  0  0  0  0  0  0
   18.2290  101.3920   23.0890   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.9870  102.1460   23.9280   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.8050  100.8630   21.9480   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.3300  102.4070   23.6330   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.1390  101.1120   21.6170   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.9160  101.8710   22.4760   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.3560  102.2530   22.1520   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.3640  102.1550   23.0860   C 0  0  0  0  0  0  0  0  0  0  0  0
   22.5940  102.8320   20.8950   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.6260  102.5930   22.7310   C 0  0  0  0  0  0  0  0  0  0  0  0
   23.8700  103.2710   20.5510   C 0  0  0  0  0  0  0  0  0  0  0  0
   24.8910  103.1470   21.4790   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.3190  102.5870   25.0230   F 0  0  0  0  0  0  0  0  0  0  0  0
   21.0510  103.1790   24.4940   F 0  0  0  0  0  0  0  0  0  0  0  0
   20.6670  100.5870   20.4910   F 0  0  0  0  0  0  0  0  0  0  0  0
   18.0610  100.1240   21.1230   F 0  0  0  0  0  0  0  0  0  0  0  0
 26 16  1  0  0  0  0
 22 20  2  0  0  0  0
 22 23  1  0  0  0  0
 20 18  1  0  0  0  0
 27 14  1  0  0  0  0
  8  4  1  0  0  0  0
 23 21  2  0  0  0  0
 10  9  2  0  0  0  0
 16 14  2  0  0  0  0
 16 17  1  0  0  0  0
 14 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 17 15  2  0  0  0  0
  9  2  1  0  0  0  0
  9 11  1  0  0  0  0
 21 19  1  0  0  0  0
  4  2  2  0  0  0  0
  4  5  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
 15 13  1  0  0  0  0
 15 25  1  0  0  0  0
  5  3  1  0  0  0  0
 13 24  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
A    1
C01
A    2
C02
A    3
N03
A    4
C04
A    5
N05
A    6
C06
A    7
O07
A    8
C08
A    9
C09
A   10
O10
A   11
N11
A   12
C12
A   13
C13
A   14
C14
A   15
C15
A   16
C16
A   17
C17
A   18
C18
A   19
C19
A   20
C20
A   21
C21
A   22
C22
A   23
C23
A   24
F24
A   25
F25
A   26
F26
A   27
F27
M  END
>  <InstanceId>
5MVD_U91_A_403

>  <ChemCompId>
U91

>  <PdbId>
5MVD

>  <ChainId>
A

>  <ResidueNumber>
403

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C18 N3 O2 F4

>  <Name>
1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide

>  <SystematicName>
1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C18 H13 F4 N3 O2

>  <MolecularWeight>
379.308

>  <ModifiedDate>
2017-03-03

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C18H13F4N3O2/c1-8-10(18(27)24-25(8)2)17(26)23-16-14(21)12(19)11(13(20)15(16)22)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,23,26)(H,24,27)

>  <InChIKey>
YELPXAASZKFOBT-UHFFFAOYSA-N

>  <SMILES>
Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F

$$$$
