Chemical Components in the PDB

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0TE : Summary

Code

0TE

One-letter code

X

Molecule name

chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper

Systematic names

ProgramVersionName
ACDLabs 12.01 chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper

Formula

C13 H11 Cl Cu N4 S2

Formal charge

0

Molecular weight

386.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC
SMILES CACTVS 3.370 CSC1=NN2C(=C3C=CC=CN3[Cu]2(Cl)S1)c4ccccn4
SMILES OpenEye OEToolkits 1.7.6 CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4
Canonical SMILES CACTVS 3.370 CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4ccccn4
Canonical SMILES OpenEye OEToolkits 1.7.6 CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4

IUPAC InChI

InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11;;/h2-9H,1H3,(H-,14,15,17,18);1H;/q-2;;+4/p-2

IUPAC InChI key

YLWQIHKUHNHPEC-UHFFFAOYSA-L
0TE

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-06

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned