Chemical Components in the PDB

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URO : Summary

Code

URO

One-letter code

X

Molecule name

(2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid
OpenEye OEToolkits 1.5.0 3-(1H-imidazol-4-yl)prop-2-enoic acid

Formula

C6 H6 N2 O2

Formal charge

0

Molecular weight

138.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C\c1ncnc1
SMILES CACTVS 3.341 OC(=O)C=Cc1c[nH]cn1
SMILES OpenEye OEToolkits 1.5.0 c1c(nc[nH]1)C=CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)\C=C\c1c[nH]cn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc[nH]1)C=CC(=O)O

IUPAC InChI

InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

IUPAC InChI key

LOIYMIARKYCTBW-OWOJBTEDSA-N
URO

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned