Chemical Components in the PDB

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4BX : Summary

Code

4BX

One-letter code

X

Molecule name

3-(1H-benzimidazol-2-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 3-(1H-benzimidazol-2-yl)propanoic acid
OpenEye OEToolkits 1.6.1 3-(1H-benzimidazol-2-yl)propanoic acid

Formula

C10 H10 N2 O2

Formal charge

0

Molecular weight

190.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)CCc2nc1ccccc1n2
SMILES CACTVS 3.352 OC(=O)CCc1[nH]c2ccccc2n1
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)[nH]c(n2)CCC(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)CCc1[nH]c2ccccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)[nH]c(n2)CCC(=O)O

IUPAC InChI

InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)

IUPAC InChI key

XYWJNTOURDMTPI-UHFFFAOYSA-N
4BX

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

2009-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned