BioLiP

PDB

BioLiP

PDB CCD ID:

A1BHR

Number of entries in BioLiP:

Chemical formula:

C29 H29 N5 O2 S

InChI:

InChI=1S/C29H29N5O2S/c1-18-19(2)37-29(31-18)32-27(35)23-10-5-8-21-17-34(28(36)25(21)23)24-12-11-20-7-3-4-9-22(20)26(24)33-15-6-13-30-14-16-33/h3-5,7-12,30H,6,13-17H2,1-2H3,(H,31,32,35)

InChIKey:

GXYJKXIGRWIEKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(sc(n1)NC(=O)c2cccc3c2C(=O)N(C3)c4ccc5ccccc5c4N6CCCNCC6)C
CACTVS 3.385	Cc1sc(NC(=O)c2cccc3CN(C(=O)c23)c4ccc5ccccc5c4N6CCCNCC6)nc1C
ACDLabs 14.52	Cc1nc(NC(=O)c2cccc3CN(c4ccc5ccccc5c4N4CCCNCC4)C(=O)c32)sc1C

Name:

2-[1-(1,4-diazepan-1-yl)naphthalen-2-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

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).