BioLiP

PDB

BioLiP

PDB CCD ID:

JOK

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O3

InChI:

InChI=1S/C13H14N2O3/c16-11(7-6-9-4-2-1-3-5-9)14-10-8-12(17)15-13(10)18/h1-5,10H,6-8H2,(H,14,16)(H,15,17,18)/t10-/m0/s1

InChIKey:

VPQQSXIHDPBURE-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(CCc1ccccc1)N[CH]2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCC(=O)NC2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCC(=O)N[C@H]2CC(=O)NC2=O
CACTVS 3.385	O=C(CCc1ccccc1)N[C@H]2CC(=O)NC2=O

Name:

~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide

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).