Chemical Components in the PDB

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WNA : Summary

Code

WNA

One-letter code

X

Molecule name

1-methyl-N-[(2-methylphenyl)methyl]-1H-tetrazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-N-[(2-methylphenyl)methyl]-1H-tetrazol-5-amine
OpenEye OEToolkits 2.0.7 1-methyl-~{N}-[(2-methylphenyl)methyl]-1,2,3,4-tetrazol-5-amine

Formula

C10 H13 N5

Formal charge

0

Molecular weight

203.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(NCc1c(C)cccc1)nnnn2C
SMILES CACTVS 3.385 Cn1nnnc1NCc2ccccc2C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1CNc2nnnn2C
Canonical SMILES CACTVS 3.385 Cn1nnnc1NCc2ccccc2C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1CNc2nnnn2C

IUPAC InChI

InChI=1S/C10H13N5/c1-8-5-3-4-6-9(8)7-11-10-12-13-14-15(10)2/h3-6H,7H2,1-2H3,(H,11,12,14)

IUPAC InChI key

CHQPGTNAKZDALZ-UHFFFAOYSA-N
WNA

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned