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BioLiP

PDB CCD ID: EN9
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Cl F4 N4 O4 S
InChI: InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(cc1F)c2nocn2)[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1S(=O)(=O)N(Cc2ccc(cc2F)c3ncon3)[C@H](CCC(F)(F)F)C(=O)N)Cl
CACTVS 3.385NC(=O)[CH](CCC(F)(F)F)N(Cc1ccc(cc1F)c2nocn2)[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1S(=O)(=O)N(Cc2ccc(cc2F)c3ncon3)C(CCC(F)(F)F)C(=O)N)Cl
Name:(2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoranyl)pentanamide
ChEMBL: CHEMBL1090771
DrugBank: DB11893
ZINC: ZINC000043202993
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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