BioLiP

PDB

BioLiP

PDB CCD ID:

Y1Z

Number of entries in BioLiP:

Chemical formula:

C26 H23 Cl N6 O3 S

InChI:

InChI=1S/C26H23ClN6O3S/c1-17-28-29-26-20-7-3-2-6-19(20)25(30-33(17)26)18-10-11-23(32-12-14-36-15-13-32)22(16-18)31-37(34,35)24-9-5-4-8-21(24)27/h2-11,16,31H,12-15H2,1H3

InChIKey:

WLUMGCPGWDQOSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccccc1S(=O)(=O)Nc5cc(c4nn2c(nnc2C)c3ccccc34)ccc5N6CCOCC6
OpenEye OEToolkits 1.7.6	Cc1nnc2n1nc(c3c2cccc3)c4ccc(c(c4)NS(=O)(=O)c5ccccc5Cl)N6CCOCC6
CACTVS 3.385	Cc1nnc2n1nc(c3ccc(N4CCOCC4)c(N[S](=O)(=O)c5ccccc5Cl)c3)c6ccccc26

Name:

2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide

ChEMBL:

CHEMBL3108801

ZINC:

ZINC000098209626

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).