BAQ

pyrrolidin-2-one

Created:	2013-01-10
Last modified:	2013-10-02

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8 entries where BAQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	13
Chiral Atom Count	0
Bond Count	13
Aromatic Bond Count	0

2D diagram of BAQ

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Chemical Component Summary
Name	pyrrolidin-2-one
Systematic Name (OpenEye OEToolkits)	pyrrolidin-2-one
Formula	C₄ H₇ N O
Molecular Weight	85.104
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
InChIKey	InChI	1.03	HNJBEVLQSNELDL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL276849
PubChem	12025
ChEMBL	CHEMBL276849
ChEBI	CHEBI:36592
CCDC/CSD	ECAXEN, SUGHAD, SADTIC, KUHKEG, PICMOG, TUQVEJ, JOKJUQ, LATRIJ, ODIHIU, PICMIA, SADTIC01, LIQPUY, SADTIC03, SADTIC05, UHACUC, SADTIC07, FUVZOL, LATREF, FAJHUT, NILYAI, DIPMUK, UHACEM, DAJCAW
COD	2007152

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.