3IOF_IFS_A_308
  RCSB PDB12061709063D
Coordinates from PDB:3IOF:A:308 Model:1 without hydrogens
 18 18  0  0  0  0            999 V2000
    3.5910   48.7810   48.7590   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   50.8020   47.7220   O 0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   49.2880   48.2010   P 0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   45.3880   46.8610   S 0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   47.3310   48.8720   C 0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   47.0810   49.3540   C 0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   48.1170   49.7120   C 0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   49.4490   49.5980   C 0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   49.7780   49.1200   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   46.1180   48.4740   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   51.3010   50.3660   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.4760   46.6310   46.7740   C 0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   48.2740   47.1100   O 0  0  0  0  0  0  0  0  0  0  0  0
    6.1360   49.1910   49.4500   O 0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   50.1240   50.5190   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.1470   48.1170   46.8510   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   49.3830   51.8450   C 0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   48.8370   45.5490   C 0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
 13  3  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
 10  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 18 16  1  0  0  0  0
A    1
C1
A    2
O1
A    3
P1
A    4
S1
A    5
C2
A    6
C3
A    7
C4
A    8
C5
A    9
C6
A   10
C7
A   11
C101
A   12
C102
A   13
O21
A   14
O22
A   15
C81
A   16
C82
A   17
C91
A   18
C92
M  END
>  <InstanceId>
3IOF_IFS_A_308

>  <ChemCompId>
IFS

>  <PdbId>
3IOF

>  <ChainId>
A

>  <ResidueNumber>
308

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C13 O3 P S

>  <Name>
bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate

>  <SystematicName>
[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol

>  <Synonyms>
Diisopropyl 2-(sulfanylmethyl)phenylphosphonate

>  <Type>
NON-POLYMER

>  <Formula>
C13 H21 O3 P S

>  <MolecularWeight>
288.343

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3

>  <InChIKey>
JFZVPWMZPZJUTE-UHFFFAOYSA-N

>  <SMILES>
CC(C)OP(=O)(c1ccccc1CS)OC(C)C

$$$$
