Chemical Components in the PDB

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TH4 : Summary

Code

TH4

One-letter code

X

Molecule name

{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide
OpenEye OEToolkits 1.5.0 (Z)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide

Formula

C10 H9 Cl N4 S

Formal charge

0

Molecular weight

252.723 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ncc(cc1)CN2C(=N\C#N)\SCC2
SMILES CACTVS 3.341 Clc1ccc(CN2CCSC2=NC#N)cn1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1CN2CCSC2=NC#N)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(CN2CCSC2=NC#N)cn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1CN\2CCS/C2=N\C#N)Cl

IUPAC InChI

InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

IUPAC InChI key

HOKKPVIRMVDYPB-UVTDQMKNSA-N
TH4

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned