BioLiP

PDB

BioLiP

PDB CCD ID:

A1AH1

Number of entries in BioLiP:

Chemical formula:

C19 H24 N2 O

InChI:

InChI=1S/C19H24N2O/c1-4-19(16-8-6-5-7-9-16)10-11-21(14-19)17-12-15(2)20(3)18(22)13-17/h5-9,12-13H,4,10-11,14H2,1-3H3/t19-/m0/s1

InChIKey:

LQTQHGNRVSBBOH-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)c3ccccc3
OpenEye OEToolkits 2.0.7	CCC1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)c3ccccc3
CACTVS 3.385	CC[C]1(CCN(C1)C2=CC(=O)N(C)C(=C2)C)c3ccccc3
CACTVS 3.385	CC[C@@]1(CCN(C1)C2=CC(=O)N(C)C(=C2)C)c3ccccc3
ACDLabs 12.01	CC1=CC(=CC(=O)N1C)N1CCC(C1)(CC)c1ccccc1

Name:

4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).