Chemical Components in the PDB

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QBM : Summary

Code

QBM

One-letter code

X

Molecule name

6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol
OpenEye OEToolkits 2.0.7 6-methyl-3-propylsulfanyl-1,2,4-triazin-5-ol

Formula

C7 H11 N3 O S

Formal charge

0

Molecular weight

185.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCSc1nnc(c(O)n1)C
SMILES CACTVS 3.385 CCCSc1nnc(C)c(O)n1
SMILES OpenEye OEToolkits 2.0.7 CCCSc1nc(c(nn1)C)O
Canonical SMILES CACTVS 3.385 CCCSc1nnc(C)c(O)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCSc1nc(c(nn1)C)O

IUPAC InChI

InChI=1S/C7H11N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3-4H2,1-2H3,(H,8,10,11)

IUPAC InChI key

FDEFEFHFXLJEDB-UHFFFAOYSA-N
QBM

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-10

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned