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BioLiP

PDB CCD ID: KUB
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F
OpenEye OEToolkits 2.0.7C[C@@H](c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F
CACTVS 3.385C[CH](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
CACTVS 3.385C[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, Peter L 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).

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