BioLiP

PDB

BioLiP

PDB CCD ID:

IGD

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl F5 N O4 S2

InChI:

InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+

InChIKey:

WDZVWDXOIGQJIO-UJKQEGAGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(F)c(c1)[C@]2(CC[C@@H](CC2)N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3
CACTVS 3.385	Fc1ccc(F)c(c1)[C]2(CC[CH](CC2)N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1S(=O)(=O)C2(CCC(CC2)NS(=O)(=O)C(F)(F)F)c3cc(ccc3F)F)Cl

Name:

~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

ChEMBL:

CHEMBL372199

ZINC:

ZINC000100420057

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).