BioLiP

PDB

BioLiP

PDB CCD ID:

XI1

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl F3 N2 O3 S

InChI:

InChI=1S/C14H14ClF3N2O3S/c15-13-7-12(4-1-9(13)8-19)23-11-5-2-10(3-6-11)20-24(21,22)14(16,17)18/h1,4,7,10-11,20H,2-3,5-6H2/t10-,11-

InChIKey:

AMFHXCAGSKYZAM-XYPYZODXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)C#N
CACTVS 3.385	FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@H](CC1)Oc2ccc(C#N)c(Cl)c2
CACTVS 3.385	FC(F)(F)[S](=O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c2

Name:

N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

ChEMBL:

CHEMBL3818307

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).