Chemical Components in the PDB

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2OH : Summary

Code

2OH

One-letter code

X

Molecule name

4,4'-PROPANE-2,2-DIYLDIPHENOL

Synonyms

4,4'-ISOPROPYLIDENEDIPHENOL, BISPHENOL A

Systematic names

ProgramVersionName
ACDLabs 10.04 4,4'-propane-2,2-diyldiphenol
OpenEye OEToolkits 1.5.0 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

Formula

C15 H16 O2

Formal charge

0

Molecular weight

228.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C
SMILES CACTVS 3.341 CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
SMILES OpenEye OEToolkits 1.5.0 CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
Canonical SMILES CACTVS 3.341 CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(c1ccc(cc1)O)c2ccc(cc2)O

IUPAC InChI

InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

IUPAC InChI key

IISBACLAFKSPIT-UHFFFAOYSA-N
2OH

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned