BioLiP

PDB

BioLiP

PDB CCD ID:

JJZ

Number of entries in BioLiP:

Chemical formula:

C25 H20 Cl N3 O2

InChI:

InChI=1S/C25H20ClN3O2/c26-19-8-5-9-20(15-19)28-24(30)12-13-25(31)29-27-16-23-21-10-3-1-6-17(21)14-18-7-2-4-11-22(18)23/h1-11,14-16H,12-13H2,(H,28,30)(H,29,31)/b27-16+

InChIKey:

OJLFRDWWYAPUAJ-JVWAILMASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)cc3ccccc3c2C=NNC(=O)CCC(=O)Nc4cccc(c4)Cl
ACDLabs 12.01	Clc4cc(NC(=O)CCC(=O)N/N=C/c3c1ccccc1cc2ccccc23)ccc4
CACTVS 3.370	Clc1cccc(NC(=O)CCC(=O)NN=Cc2c3ccccc3cc4ccccc24)c1
CACTVS 3.370	Clc1cccc(NC(=O)CCC(=O)N\N=C\c2c3ccccc3cc4ccccc24)c1

Name:

4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide

ChEMBL:

CHEMBL1084866

ZINC:

ZINC000003083921

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).