BioLiP

PDB

BioLiP

PDB CCD ID:

A1H9A

Number of entries in BioLiP:

Chemical formula:

C22 H35 F2 N3 O5 S2

InChI:

InChI=1S/C22H35F2N3O5S2/c23-17-19(26-16-10-5-2-1-3-6-11-16)22(33(29,30)15-9-14-28)20(27-12-7-4-8-13-27)18(24)21(17)34(25,31)32/h16,26,28H,1-15H2,(H2,25,31,32)

InChIKey:

PFINWKJGMUVGPP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(NC2CCCCCCC2)c(c(N3CCCCC3)c1F)[S](=O)(=O)CCCO
OpenEye OEToolkits 2.0.7	C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCCO)N3CCCCC3)F)S(=O)(=O)N)F

Name:

3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-(piperidin-1-yl)benzenesulfonamide;
3-(cyclooctylamino)-2,6-bis(fluoranyl)-4-(3-oxidanylpropylsulfonyl)-5-piperidin-1-yl-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).