Chemical Components in the PDB

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F0V : Summary

Code

F0V

One-letter code

X

Molecule name

2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
OpenEye OEToolkits 2.0.6 ~{N}-(3-chloranyl-4-methyl-phenyl)-5-methyl-2-(phenylmethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine

Formula

C20 H19 Cl N5

Formal charge

1

Molecular weight

364.851 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3)nc(C)c4)C
SMILES CACTVS 3.385 Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C
Canonical SMILES CACTVS 3.385 Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C

IUPAC InChI

InChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1

IUPAC InChI key

QGHMESXINCFELP-UHFFFAOYSA-O
F0V

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-23

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned