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BioLiP

PDB CCD ID: IN9
Number of entries in BioLiP: 1
Chemical formula: C13 H10 F5 N5 O2 S2
InChI: InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
InChIKey: HZAXNPDJVFUGDS-BYPYZUCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNC(=O)[CH](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2
ACDLabs 10.04O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2c(F)c(F)c(F)c(F)c2F
CACTVS 3.341CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2
OpenEye OEToolkits 1.5.0CNC(=O)[C@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S
OpenEye OEToolkits 1.5.0CNC(=O)C(Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S
Name:2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE;
PNU-142372
ChEMBL: CHEMBL290140
DrugBank: DB07988
ZINC: ZINC000001545874
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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