Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6AC : Summary

Code

6AC

One-letter code

X

Molecule name

prop-2-enenitrile

Synonyms

Acrylonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 prop-2-enenitrile
OpenEye OEToolkits 1.7.6 prop-2-enenitrile

Formula

C3 H3 N

Formal charge

0

Molecular weight

53.063 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#C\C=C
SMILES CACTVS 3.385 C=CC#N
SMILES OpenEye OEToolkits 1.7.6 C=CC#N
Canonical SMILES CACTVS 3.385 C=CC#N
Canonical SMILES OpenEye OEToolkits 1.7.6 C=CC#N

IUPAC InChI

InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

IUPAC InChI key

NLHHRLWOUZZQLW-UHFFFAOYSA-N
6AC

wwPDB Information

Atom count

7 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned