Chemical Components in the PDB

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02S : Summary

Code

02S

One-letter code

X

Molecule name

4-(benzyloxy)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(benzyloxy)benzoic acid
OpenEye OEToolkits 1.7.2 4-phenylmethoxybenzoic acid

Formula

C14 H12 O3

Formal charge

0

Molecular weight

228.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2ccc(OCc1ccccc1)cc2
SMILES CACTVS 3.370 OC(=O)c1ccc(OCc2ccccc2)cc1
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)COc2ccc(cc2)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(OCc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)COc2ccc(cc2)C(=O)O

IUPAC InChI

InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)

IUPAC InChI key

AQSCHALQLXXKKC-UHFFFAOYSA-N

Is part of

3OE
02S

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-27

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned