Chemical Components in the PDB

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VQL : Summary

Code

VQL

One-letter code

X

Molecule name

(6P)-4-(methylsulfanyl)-6-(2-methyl-1,3-thiazol-4-yl)-1,3,5-triazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (6P)-4-(methylsulfanyl)-6-(2-methyl-1,3-thiazol-4-yl)-1,3,5-triazin-2-amine
OpenEye OEToolkits 2.0.7 4-methylsulfanyl-6-(2-methyl-1,3-thiazol-4-yl)-1,3,5-triazin-2-amine

Formula

C8 H9 N5 S2

Formal charge

0

Molecular weight

239.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc(cs1)c1nc(SC)nc(N)n1
SMILES CACTVS 3.385 CSc1nc(N)nc(n1)c2csc(C)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(cs1)c2nc(nc(n2)SC)N
Canonical SMILES CACTVS 3.385 CSc1nc(N)nc(n1)c2csc(C)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(cs1)c2nc(nc(n2)SC)N

IUPAC InChI

InChI=1S/C8H9N5S2/c1-4-10-5(3-15-4)6-11-7(9)13-8(12-6)14-2/h3H,1-2H3,(H2,9,11,12,13)

IUPAC InChI key

CONHQKZCNGTWSR-UHFFFAOYSA-N
VQL

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned