Chemical Components in the PDB

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LIT : Summary

Code

LIT

One-letter code

X

Molecule name

{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
OpenEye OEToolkits 1.5.0 2-[[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoic acid

Formula

C8 H5 N3 O6 S

Formal charge

0

Molecular weight

271.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CSc1nnc(o1)c2oc([N+]([O-])=O)cc2
SMILES CACTVS 3.341 OC(=O)CSc1oc(nn1)c2oc(cc2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(oc1c2nnc(o2)SCC(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OC(=O)CSc1oc(nn1)c2oc(cc2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(oc1c2nnc(o2)SCC(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

IUPAC InChI key

ITBNJCVIFHSKRL-UHFFFAOYSA-N
LIT

wwPDB Information

Atom count

23 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned