BioLiP

PDB

BioLiP

PDB CCD ID:

YOT

Number of entries in BioLiP:

Chemical formula:

C20 H16 N4 O4

InChI:

InChI=1S/C20H16N4O4/c25-17-8-7-15(19(26)22-17)24-10-11-9-12(5-6-13(11)20(24)27)21-18-14-3-1-2-4-16(14)28-23-18/h1-6,9,15H,7-8,10H2,(H,21,23)(H,22,25,26)/t15-/m0/s1

InChIKey:

AJUZTJBGJWQZFW-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CC[C@H](N2Cc3cc(Nc4noc5ccccc45)ccc3C2=O)C(=O)N1
CACTVS 3.385	O=C1CC[CH](N2Cc3cc(Nc4noc5ccccc45)ccc3C2=O)C(=O)N1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(no2)Nc3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(no2)Nc3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O
ACDLabs 12.01	O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)Nc1noc2ccccc21

Name:

(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione

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).