Chemical Components in the PDB

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L13 : Summary

Code

L13

One-letter code

X

Molecule name

4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
OpenEye OEToolkits 1.5.0 4-amino-5-(2-methylphenyl)-2H-1,2,4-triazole-3-thione

Formula

C9 H10 N4 S

Formal charge

0

Molecular weight

206.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C1N(N)C(=NN1)c2c(cccc2)C
SMILES CACTVS 3.341 Cc1ccccc1C2=NNC(=S)N2N
SMILES OpenEye OEToolkits 1.5.0 Cc1ccccc1C2=NNC(=S)N2N
Canonical SMILES CACTVS 3.341 Cc1ccccc1C2=NNC(=S)N2N
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccccc1C2=NNC(=S)N2N

IUPAC InChI

InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)

IUPAC InChI key

CUEYNOAJNUCBAP-UHFFFAOYSA-N
L13

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned