Chemical Components in the PDB

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34O : Summary

Code

34O

One-letter code

X

Molecule name

2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
OpenEye OEToolkits 1.5.0 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-1,3,4-oxadiazole

Formula

C17 H13 F N2 O4 S

Formal charge

0

Molecular weight

360.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1c(OC)ccc(c1)CSc2nnc(o2)c3ccc4OCOc4c3
SMILES CACTVS 3.341 COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4
Canonical SMILES CACTVS 3.341 COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4

IUPAC InChI

InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

IUPAC InChI key

TUTZKAQTSPMEBI-UHFFFAOYSA-N
34O

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned