Chemical Components in the PDB

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W3M : Summary

Code

W3M

One-letter code

X

Molecule name

1H-imidazole-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 1H-imidazole-5-carbonitrile
OpenEye OEToolkits 2.0.7 1~{H}-imidazole-5-carbonitrile

Formula

C4 H3 N3

Formal charge

0

Molecular weight

93.087 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cncc1C#N
SMILES CACTVS 3.385 N#Cc1[nH]cnc1
SMILES OpenEye OEToolkits 2.0.7 c1c([nH]cn1)C#N
Canonical SMILES CACTVS 3.385 N#Cc1[nH]cnc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c([nH]cn1)C#N

IUPAC InChI

InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7)

IUPAC InChI key

NWVGXXPWOYZODV-UHFFFAOYSA-N
W3M

wwPDB Information

Atom count

10 (7 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

2021-01-08

Status

Released

Obsoleted

Not Assigned