Chemical Components in the PDB

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CID : Summary

Code

CID

One-letter code

X

Molecule name

6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
OpenEye OEToolkits 1.5.0 1-[6-(4-chlorophenyl)imidazo[2,3-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine

Formula

C19 H12 Cl3 N3 O S

Formal charge

0

Molecular weight

436.742 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1Cl)CO\N=C\c3n4ccsc4nc3c2ccc(Cl)cc2
SMILES CACTVS 3.341 Clc1ccc(cc1)c2nc3sccn3c2C=NOCc4ccc(Cl)c(Cl)c4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(n3ccsc3n2)C=NOCc4ccc(c(c4)Cl)Cl)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(cc1)c2nc3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(n3ccsc3n2)\C=N\OCc4ccc(c(c4)Cl)Cl)Cl

IUPAC InChI

InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+

IUPAC InChI key

ZQWBOKJVVYNKTL-AUEPDCJTSA-N
CID

wwPDB Information

Atom count

39 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned