Chemical Components in the PDB

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IPH : Summary

Code

IPH

One-letter code

X

Molecule name

PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 phenol
OpenEye OEToolkits 1.5.0 phenol

Formula

C6 H6 O

Formal charge

0

Molecular weight

94.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccccc1
SMILES CACTVS 3.341 Oc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)O
Canonical SMILES CACTVS 3.341 Oc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)O

IUPAC InChI

InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

IUPAC InChI key

ISWSIDIOOBJBQZ-UHFFFAOYSA-N
IPH

wwPDB Information

Atom count

13 (7 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