Chemical Components in the PDB

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0UC : Summary

Code

0UC

One-letter code

X

Molecule name

4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride

Systematic names

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

Formula

C14 H6 Br Cl2 F N2 O4 S

Formal charge

0

Molecular weight

468.082 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FS(=O)(=O)c3ccc(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br
Canonical SMILES CACTVS 3.370 Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br

IUPAC InChI

InChI=1S/C14H6BrCl2FN2O4S/c15-9-2-1-7(25(18,22)23)5-8(9)14-20-19-13(24-14)6-3-10(16)12(21)11(17)4-6/h1-5,21H

IUPAC InChI key

KMBWJLSUKYOSGS-UHFFFAOYSA-N
0UC

wwPDB Information

Atom count

31 (25 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