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BioLiP

PDB CCD ID: 6OZ
Number of entries in BioLiP: 3
Chemical formula: C17 H19 N3 S
InChI: InChI=1S/C17H19N3S/c1-11-16(21-12(2)18-11)14-10-15(20-19-14)17(3,4)13-8-6-5-7-9-13/h5-10H,1-4H3,(H,19,20)
InChIKey: FAEGQXWWILYIST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3ccccc3
ACDLabs 12.01c1(ccccc1)C(c2nnc(c2)c3c(C)nc(C)s3)(C)C
Name:2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
ChEMBL: CHEMBL4793611
ZINC: ZINC000584904693
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)(download the PDF file).
  • 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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