Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J01 : Summary

Code

J01

One-letter code

X

Molecule name

(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID

Synonyms

CLAVULANIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Formula

C8 H9 N O5

Formal charge

0

Molecular weight

199.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1C(C(/OC1C2)=C/CO)C(=O)O
SMILES CACTVS 3.341 OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C2N(C1=O)C(C(=CCO)O2)C(=O)O
Canonical SMILES CACTVS 3.341 OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O

IUPAC InChI

InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1

IUPAC InChI key

HZZVJAQRINQKSD-PBFISZAISA-N
J01

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned