BioLiP

PDB

BioLiP

PDB CCD ID:

4XA

Number of entries in BioLiP:

Chemical formula:

C22 H19 N3 O2

InChI:

InChI=1S/C22H19N3O2/c1-15-9-18-13-25(14-19(18)10-16(15)2)20-6-3-5-17(11-20)22(26)24-23-12-21-7-4-8-27-21/h3-14H,1-2H3,(H,24,26)/b23-12+

InChIKey:

JOUFONRDAYRIBB-FSJBWODESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)NN=Cc4occc4
OpenEye OEToolkits 1.9.2	Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)NN=Cc4ccco4
ACDLabs 12.01	c1c(C)c(cc2c1cn(c2)c4cc(C(=O)NN=[C@H]c3occc3)ccc4)C
OpenEye OEToolkits 1.9.2	Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)N/N=C/c4ccco4
CACTVS 3.385	Cc1cc2cn(cc2cc1C)c3cccc(c3)C(=O)N/N=C/c4occc4

Name:

3-(5,6-dimethyl-2H-isoindol-2-yl)-N'-[(E)-furan-2-ylmethylidene]benzohydrazide

ZINC:

ZINC000584905132

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).