Chemical Components in the PDB

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BZ8 : Summary

Code

BZ8

One-letter code

X

Molecule name

4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol
OpenEye OEToolkits 1.7.2 4-chloranyl-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol

Formula

C16 H13 Cl N2 O3 S

Formal charge

0

Molecular weight

348.804 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3c(O)cc(O)c(c1nnsc1c2ccc(OCC)cc2)c3
SMILES CACTVS 3.370 CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
SMILES OpenEye OEToolkits 1.7.2 CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
Canonical SMILES CACTVS 3.370 CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
Canonical SMILES OpenEye OEToolkits 1.7.2 CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl

IUPAC InChI

InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3

IUPAC InChI key

RFRZSMIYYCXYNL-UHFFFAOYSA-N
BZ8

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-10

Last modified at

2012-05-11

Status

Released

Obsoleted

Not Assigned