4OIM_JUS_A_302
  RCSB PDB12061714033D
Coordinates from PDB:4OIM:A:302 Model:1 without hydrogens
 22 23  0  0  0  0            999 V2000
    2.9850  -16.0630   12.2230   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.5540  -16.1660   13.5600   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.6890  -17.4000   14.2990   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.2510  -18.5240   13.6540   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.6640  -18.4220   12.3460   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.5270  -17.1550   11.6050   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.5940  -19.5420   11.6320   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.3590  -18.5810   12.2270   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.7610  -18.6450   12.1220   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.3950  -19.7240   11.4190   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.6060  -20.7300   10.8230   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.2460  -20.6500   10.9110   C 0  0  0  0  0  0  0  0  0  0  0  0
    1.9870  -14.9470   14.2720   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.0280  -14.3050   15.1840   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.6100  -13.1370   16.0580   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.7420  -12.5000   16.8550   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.1070  -12.4570   16.1750   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.9730  -11.2400   16.4710   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.3390  -21.6950   10.2800   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.9670  -17.0870   10.2740   O 0  0  0  0  0  0  0  0  0  0  0  0
    4.6000  -22.5440    9.7640   N 0  0  0  0  0  0  0  0  0  0  0  0
    4.1940  -19.5460   11.6930   O 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  3  0  0  0  0
A    1
C1
A    2
C2
A    3
C3
A    4
C4
A    5
C5
A    6
C6
A    7
C8
A    8
C9
A    9
C10
A   10
C11
A   11
C12
A   12
C13
A   13
C14
A   14
C15
A   15
C16
A   16
C17
A   17
C18
A   18
C19
A   19
CAD
A   20
O17
A   21
NAB
A   22
O7
M  END
>  <InstanceId>
4OIM_JUS_A_302

>  <ChemCompId>
JUS

>  <PdbId>
4OIM

>  <ChainId>
A

>  <ResidueNumber>
302

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C19 N O2

>  <Name>
2-(2-CYANOPHENOXY)-5-HEXYLPHENOL

>  <SystematicName>
2-(4-hexyl-2-oxidanyl-phenoxy)benzenecarbonitrile

>  <Synonyms>


>  <Type>
non-polymer

>  <Formula>
C19 H21 N O2

>  <MolecularWeight>
295.376

>  <ModifiedDate>
2014-04-29

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3

>  <InChIKey>
RPZKERMNVCALKE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCc1ccc(c(c1)O)Oc2ccccc2C#N

$$$$
