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BioLiP

PDB CCD ID: 1SU
Number of entries in BioLiP: 3
Chemical formula: C27 H18 F4 N4 O3 S
InChI: InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5
CACTVS 3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
Name:N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
ChEMBL: CHEMBL3125890
ZINC: ZINC000068208189
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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