BioLiP

PDB

BioLiP

PDB CCD ID:

A1IWC

Number of entries in BioLiP:

Chemical formula:

C31 H48 N6 O3 S

InChI:

InChI=1S/C31H48N6O3S/c1-5-6-7-8-9-20-35(23-27-16-18-32-19-17-27)41(39,40)22-11-10-21-36-31(38)30-29(25(3)33-36)26(4)37(34-30)28-14-12-24(2)13-15-28/h12-15,27,32H,5-11,16-23H2,1-4H3

InChIKey:

DVTXDCJEWQTSFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCN(CC1CCNCC1)S(=O)(=O)CCCCN2C(=O)c3c(c(n(n3)c4ccc(cc4)C)C)C(=N2)C
CACTVS 3.385	CCCCCCCN(CC1CCNCC1)[S](=O)(=O)CCCCN2N=C(C)c3c(C)n(nc3C2=O)c4ccc(C)cc4

Name:

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-heptyl-~{N}-(piperidin-4-ylmethyl)butane-1-sulfonamide

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).