BioLiP

PDB

BioLiP

PDB CCD ID:

A1CEK

Number of entries in BioLiP:

Chemical formula:

C20 H17 N3 O4

InChI:

InChI=1S/C20H17N3O4/c24-17-9-8-16(19(26)22-17)23-11-13-10-14(6-7-15(13)20(23)27)21-18(25)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,21,25)(H,22,24,26)/t16-/m0/s1

InChIKey:

CIVWAWPQWLUMPF-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CC[CH](N2Cc3cc(NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1
CACTVS 3.385	O=C1CC[C@H](N2Cc3cc(NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(=O)Nc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(=O)Nc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O
ACDLabs 14.52	O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)NC(=O)c1ccccc1

Name:

N-{2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}benzamide

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).