Chemical Components in the PDB

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AVQ : Summary

Code

AVQ

One-letter code

X

Molecule name

2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2,5-dichlorobenzyl)sulfanyl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
OpenEye OEToolkits 1.9.2 2-[[2,5-bis(chloranyl)phenyl]methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

Formula

C13 H10 Cl2 N4 O S

Formal charge

0

Molecular weight

341.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C
SMILES CACTVS 3.385 Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O
Canonical SMILES CACTVS 3.385 Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O

IUPAC InChI

InChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5,20H,6H2,1H3

IUPAC InChI key

VQASKKWJQGYGRL-UHFFFAOYSA-N
AVQ

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-02

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned