Chemical Components in the PDB

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02J : Summary

Code

02J

One-letter code

X

Molecule name

5-methyl-1,2-oxazole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methyl-1,2-oxazole-3-carboxylic acid
OpenEye OEToolkits 1.7.2 5-methyl-1,2-oxazole-3-carboxylic acid

Formula

C5 H5 N O3

Formal charge

0

Molecular weight

127.098 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1noc(c1)C
SMILES CACTVS 3.370 Cc1onc(c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 Cc1cc(no1)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1onc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc(no1)C(=O)O

IUPAC InChI

InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)

IUPAC InChI key

BNMPIJWVMVNSRD-UHFFFAOYSA-N

Is part of

P3N , 3SD
02J

wwPDB Information

Atom count

14 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

PEPTIDE-LIKE

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-17

Last modified at

2012-06-08

Status

Released

Obsoleted

Not Assigned