BioLiP

PDB

BioLiP

PDB CCD ID:

960

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl N8 O2 S

InChI:

InChI=1S/C16H11ClN8O2S/c1-23-9-11(6-20-23)10-4-13-12(18-5-10)7-21-25(13)28(26,27)16-8-19-15-3-2-14(17)22-24(15)16/h2-9H,1H3

InChIKey:

SOZCWCPVKIINOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cc(cn1)c2cc3c(cnn3S(=O)(=O)c4cnc5n4nc(cc5)Cl)nc2
ACDLabs 12.01	c1(cnn(c1)C)c2cnc3c(c2)n(nc3)S(c5n4nc(Cl)ccc4nc5)(=O)=O
CACTVS 3.385	Cn1cc(cn1)c2cnc3cnn(c3c2)[S](=O)(=O)c4cnc5ccc(Cl)nn45

Name:

1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine

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).