Chemical Components in the PDB

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1OH : Summary

Code

1OH

One-letter code

X

Molecule name

4-(1-methyl-1-phenylethyl)phenol

Synonyms

2-(4'-Hydroxyphenyl)-2-phenylpropane
4-alpha-Cumylphenol

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(1-methyl-1-phenylethyl)phenol
OpenEye OEToolkits 1.5.0 4-(2-phenylpropan-2-yl)phenol

Formula

C15 H16 O

Formal charge

0

Molecular weight

212.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C(c2ccccc2)(C)C
SMILES CACTVS 3.341 CC(C)(c1ccccc1)c2ccc(O)cc2
SMILES OpenEye OEToolkits 1.5.0 CC(C)(c1ccccc1)c2ccc(cc2)O
Canonical SMILES CACTVS 3.341 CC(C)(c1ccccc1)c2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(c1ccccc1)c2ccc(cc2)O

IUPAC InChI

InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

IUPAC InChI key

QBDSZLJBMIMQRS-UHFFFAOYSA-N
1OH

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-11

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned