Chemical Components in the PDB

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VZS : Summary

Code

VZS

One-letter code

X

Molecule name

N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea
OpenEye OEToolkits 2.0.7 1-(2-methoxy-5-methyl-phenyl)-3-(1,2,4-triazol-4-yl)urea

Formula

C11 H13 N5 O2

Formal charge

0

Molecular weight

247.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(n1cnnc1)C(=O)Nc2cc(C)ccc2OC
SMILES CACTVS 3.385 COc1ccc(C)cc1NC(=O)Nn2cnnc2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)NC(=O)Nn2cnnc2)OC
Canonical SMILES CACTVS 3.385 COc1ccc(C)cc1NC(=O)Nn2cnnc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)NC(=O)Nn2cnnc2)OC

IUPAC InChI

InChI=1S/C11H13N5O2/c1-8-3-4-10(18-2)9(5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)

IUPAC InChI key

WMVVWYCMGLIOCC-UHFFFAOYSA-N
VZS

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned