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BioLiP

PDB CCD ID: 6P5
Number of entries in BioLiP: 2
Chemical formula: C14 H13 N3 S
InChI: InChI=1S/C14H13N3S/c1-9-3-5-11(6-4-9)14-16-10(2)13(18-14)12-7-8-15-17-12/h3-8H,1-2H3,(H,15,17)
InChIKey: OWUYIJUAGSAJFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(cc1)C)c2sc(c(C)n2)c3ccnn3
CACTVS 3.385Cc1ccc(cc1)c2sc(c3[nH]ncc3)c(C)n2
OpenEye OEToolkits 2.0.4Cc1ccc(cc1)c2nc(c(s2)c3ccn[nH]3)C
Name:4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole
ChEMBL: CHEMBL4756395
ZINC: ZINC000043798966
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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