BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOM

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O3

InChI:

InChI=1S/C14H18N2O3/c1-19-12-5-3-2-4-10(12)8-13(17)16-7-6-11(9-16)14(15)18/h2-5,11H,6-9H2,1H3,(H2,15,18)/t11-/m0/s1

InChIKey:

ACVLTQNPXWHBQP-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(N)C1CCN(C1)C(=O)Cc1ccccc1OC
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CC[C@@H](C2)C(=O)N
CACTVS 3.385	COc1ccccc1CC(=O)N2CC[CH](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CCC(C2)C(=O)N
CACTVS 3.385	COc1ccccc1CC(=O)N2CC[C@@H](C2)C(N)=O

Name:

(3S)-1-[(2-methoxyphenyl)acetyl]pyrrolidine-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).