BioLiP

PDB

BioLiP

PDB CCD ID:

A1H91

Number of entries in BioLiP:

Chemical formula:

C21 H35 F2 N3 O6 S2

InChI:

InChI=1S/C21H35F2N3O6S2/c22-16-18(25-11-6-7-12-27)21(33(29,30)14-8-13-28)19(17(23)20(16)34(24,31)32)26-15-9-4-2-1-3-5-10-15/h15,25-28H,1-14H2,(H2,24,31,32)

InChIKey:

DACKPNNKPOPNSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)NCCCCO)F)S(=O)(=O)N)F
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(NCCCCO)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCCO

Name:

3-(cyclooctylamino)-2,6-bis(fluoranyl)-5-(4-oxidanylbutylamino)-4-[(~{E})-3-oxidanylprop-1-enyl]sulfonyl-benzenesulfonamide

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).