BioLiP

PDB

BioLiP

PDB CCD ID:

A1BP2

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O3

InChI:

InChI=1S/C15H20N2O3/c1-10-8-17(9-12(10)15(16)19)14(18)7-11-5-3-4-6-13(11)20-2/h3-6,10,12H,7-9H2,1-2H3,(H2,16,19)/t10-,12+/m0/s1

InChIKey:

YUYPXSAJEYKAGG-CMPLNLGQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@H]1CN(C[C@@H]1C(=O)N)C(=O)Cc2ccccc2OC
OpenEye OEToolkits 3.1.0.0	CC1CN(CC1C(=O)N)C(=O)Cc2ccccc2OC
CACTVS 3.385	COc1ccccc1CC(=O)N2C[C@H](C)[C@H](C2)C(N)=O
CACTVS 3.385	COc1ccccc1CC(=O)N2C[CH](C)[CH](C2)C(N)=O
ACDLabs 14.52	CC1CN(CC1C(N)=O)C(=O)Cc1ccccc1OC

Name:

(3S,4R)-1-[(2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide

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).