BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOI

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O3

InChI:

InChI=1S/C15H20N2O3/c1-10(12-5-3-4-6-13(12)20-2)8-17-9-11(15(16)19)7-14(17)18/h3-6,10-11H,7-9H2,1-2H3,(H2,16,19)/t10-,11+/m1/s1

InChIKey:

ASBZZTIQOPLUGG-MNOVXSKESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(CN1CC(CC1=O)C(N)=O)c1ccccc1OC
CACTVS 3.385	COc1ccccc1[C@H](C)CN2C[C@H](CC2=O)C(N)=O
OpenEye OEToolkits 3.1.0.0	CC(CN1CC(CC1=O)C(=O)N)c2ccccc2OC
OpenEye OEToolkits 3.1.0.0	C[C@H](CN1C[C@H](CC1=O)C(=O)N)c2ccccc2OC
CACTVS 3.385	COc1ccccc1[CH](C)CN2C[CH](CC2=O)C(N)=O

Name:

(3S)-1-[(2S)-2-(2-methoxyphenyl)propyl]-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).