BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7Q

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O

InChI:

InChI=1S/C13H17NO/c1-2-13(15)14-10-6-9-12(14)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3/t12-/m1/s1

InChIKey:

FMAYMWRLTDURQL-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCC[CH]1c2ccccc2
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCC(=O)N1CCC[C@@H]1c2ccccc2
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCCC1c2ccccc2

Name:

1-[(2R)-2-phenylpyrrolidin-1-yl]propan-1-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).