Chemical Components in the PDB

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BAQ : Summary

Code

BAQ

One-letter code

X

Molecule name

pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 pyrrolidin-2-one
OpenEye OEToolkits 1.7.6 pyrrolidin-2-one

Formula

C4 H7 N O

Formal charge

0

Molecular weight

85.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCCC1
SMILES CACTVS 3.370 O=C1CCCN1
SMILES OpenEye OEToolkits 1.7.6 C1CC(=O)NC1
Canonical SMILES CACTVS 3.370 O=C1CCCN1
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC(=O)NC1

IUPAC InChI

InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

IUPAC InChI key

HNJBEVLQSNELDL-UHFFFAOYSA-N
BAQ

wwPDB Information

Atom count

13 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-10

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned