Chemical Components in the PDB

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0U7 : Summary

Code

0U7

One-letter code

X

Molecule name

3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
OpenEye OEToolkits 1.7.6 3-[5-[3,5-bis(chloranyl)phenyl]-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

Formula

C14 H7 Cl2 F N2 O3 S

Formal charge

0

Molecular weight

373.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)cc(Cl)c2)c3
SMILES CACTVS 3.370 F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)cc(Cl)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(cc(c3)Cl)Cl
Canonical SMILES CACTVS 3.370 F[S](=O)(=O)c1cccc(c1)c2oc(nn2)c3cc(Cl)cc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(cc(c3)Cl)Cl

IUPAC InChI

InChI=1S/C14H7Cl2FN2O3S/c15-10-4-9(5-11(16)7-10)14-19-18-13(22-14)8-2-1-3-12(6-8)23(17,20)21/h1-7H

IUPAC InChI key

XFQASTJKVRWJHI-UHFFFAOYSA-N
0U7

wwPDB Information

Atom count

30 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-15

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned