Chemical Components in the PDB

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3EB : Summary

Code

3EB

One-letter code

X

Molecule name

3-(2-CARBOXYETHYL)BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-carboxyethyl)benzoic acid
OpenEye OEToolkits 1.7.6 3-(3-hydroxy-3-oxopropyl)benzoic acid

Formula

C10 H10 O4

Formal charge

0

Molecular weight

194.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(c1)CCC(=O)O
SMILES CACTVS 3.370 OC(=O)CCc1cccc(c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)O)CCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCc1cccc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(=O)O)CCC(=O)O

IUPAC InChI

InChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14)

IUPAC InChI key

XUOCLOJWCPUKCS-UHFFFAOYSA-N
3EB

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-28

Last modified at

2014-04-29

Status

Released

Obsoleted

Not Assigned