BioLiP

PDB

BioLiP

PDB CCD ID:

JOT

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O3

InChI:

InChI=1S/C12H12N2O3/c15-10(6-8-4-2-1-3-5-8)13-9-7-11(16)14-12(9)17/h1-5,9H,6-7H2,(H,13,15)(H,14,16,17)/t9-/m0/s1

InChIKey:

ZTMDMWMWWGOUHX-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(=O)NC2CC(=O)NC2=O
CACTVS 3.385	O=C1C[CH](NC(=O)Cc2ccccc2)C(=O)N1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(=O)N[C@H]2CC(=O)NC2=O

Name:

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

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).