BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7D

Number of entries in BioLiP:

Chemical formula:

C20 H15 N3 O4

InChI:

InChI=1S/C20H15N3O4/c1-22-18(25)16(10-21-22)17(24)13-7-8-14-15(9-13)20(27)23(19(14)26)11-12-5-3-2-4-6-12/h2-10,25H,11H2,1H3

InChIKey:

GNZCKXMCPWJIFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(c1O)C(=O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O

Name:

5-(1-methyl-5-oxidanyl-pyrazol-4-yl)carbonyl-2-(phenylmethyl)isoindole-1,3-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).