Chemical Components in the PDB

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L4A : Summary

Code

L4A

One-letter code

X

Molecule name

2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid

Synonyms

Clavulanic Acid, opened form

Systematic names

ProgramVersionName
ACDLabs 12.01 2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid
OpenEye OEToolkits 2.0.7 2,5-bis(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid

Formula

C8 H11 N O5

Formal charge

0

Molecular weight

201.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(oc(c(n1)C(=O)O)CCO)CCO
SMILES CACTVS 3.385 OCCc1oc(CCO)c(n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CO)c1c(nc(o1)CCO)C(=O)O
Canonical SMILES CACTVS 3.385 OCCc1oc(CCO)c(n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CO)c1c(nc(o1)CCO)C(=O)O

IUPAC InChI

InChI=1S/C8H11NO5/c10-3-1-5-7(8(12)13)9-6(14-5)2-4-11/h10-11H,1-4H2,(H,12,13)

IUPAC InChI key

PLUGCRBIUHQSBZ-UHFFFAOYSA-N
L4A

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-06

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned