Chemical Components in the PDB

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V4A : Summary

Code

V4A

One-letter code

X

Molecule name

Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]

Systematic names

ProgramVersionName
ACDLabs 12.01 bis[3-(pyridin-2-yl-kappaN)[1,2,4]triazolo[4,3-a]pyridine-kappaN~2~]platinum(2+)

Formula

C22 H16 N8 Pt

Formal charge

2

Molecular weight

587.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cccc4c2n1c(cccc1)nn2[Pt+2]6(n34)n8c(c5ccccn56)n7c(cccc7)n8
SMILES CACTVS 3.385 [Pt++].c1ccc(nc1)c2nnc3ccccn23.c4ccc(nc4)c5nnc6ccccn56
SMILES OpenEye OEToolkits 2.0.7 C1=CC2=[N](C=C1)[Pt+2]3([N]4=C(C=CC=C4)C5=[N]3N=C6N5C=CC=C6)[N]7=C2N8C=CC=CC8=N7
Canonical SMILES CACTVS 3.385 [Pt++].c1ccc(nc1)c2nnc3ccccn23.c4ccc(nc4)c5nnc6ccccn56
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CC2=[N](C=C1)[Pt+2]3([N]4=C(C=CC=C4)C5=[N]3N=C6N5C=CC=C6)[N]7=C2N8C=CC=CC8=N7

IUPAC InChI

InChI=1S/2C11H8N4.Pt/c2*1-3-7-12-9(5-1)11-14-13-10-6-2-4-8-15(10)11;/h2*1-8H;/q;;+2

IUPAC InChI key

RJNZXUGUJQBFMV-UHFFFAOYSA-N
V4A

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-24

Last modified at

2020-10-30

Status

Released

Obsoleted

Not Assigned