Chemical Components in the PDB

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IOB : Summary

Code

IOB

One-letter code

X

Molecule name

3-IODO-BENZYL ALCOHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-iodophenyl)methanol
OpenEye OEToolkits 1.5.0 (3-iodophenyl)methanol

Formula

C7 H7 I O

Formal charge

0

Molecular weight

234.034 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1cc(ccc1)CO
SMILES CACTVS 3.341 OCc1cccc(I)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)I)CO
Canonical SMILES CACTVS 3.341 OCc1cccc(I)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)I)CO

IUPAC InChI

InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

IUPAC InChI key

QGCCNWSXJHGUNL-UHFFFAOYSA-N
IOB

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned