BioLiP

PDB

BioLiP

PDB CCD ID:

A1JJU

Number of entries in BioLiP:

Chemical formula:

C21 H20 F N3 O2 S

InChI:

InChI=1S/C21H20FN3O2S/c22-28(26,27)16-8-4-5-14(11-16)19-13-25(15-6-2-1-3-7-15)20-17-9-10-23-21(17)24-12-18(19)20/h4-5,8-13,15H,1-3,6-7H2,(H,23,24)

InChIKey:

HVHFAYSIIPDURH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	F[S](=O)(=O)c1cccc(c1)c2cn(C3CCCCC3)c4c5cc[nH]c5ncc24
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)F)c2cn(c3c2cnc4c3cc[nH]4)C5CCCCC5

Name:

3-(3-cyclohexyl-3,8,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-5-yl)benzenesulfonyl fluoride

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).