BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTD

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O3

InChI:

InChI=1S/C13H16N2O3/c1-18-11-5-3-2-4-9(11)7-15-8-10(13(14)17)6-12(15)16/h2-5,10H,6-8H2,1H3,(H2,14,17)/t10-/m0/s1

InChIKey:

OROYSOLBVZCRAY-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CN2C[C@H](CC2=O)C(=O)N
CACTVS 3.385	COc1ccccc1CN2C[CH](CC2=O)C(N)=O
ACDLabs 14.52	NC(=O)C1CC(=O)N(Cc2ccccc2OC)C1
CACTVS 3.385	COc1ccccc1CN2C[C@H](CC2=O)C(N)=O
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CN2CC(CC2=O)C(=O)N

Name:

(3S)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-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).