BioLiP

PDB

BioLiP

PDB CCD ID:

KUB

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl F3 N3 O2 S2

InChI:

InChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1

InChIKey:

KLWKJFRXLGLTIH-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F
CACTVS 3.385	C[CH](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
CACTVS 3.385	C[C@H](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F

Name:

4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide

ChEMBL:

CHEMBL4580996

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).