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BioLiP Library

PDB CCD ID: B48
Number of entries in BioLiP: 2
Chemical formula: C12 H11 N3 S3
InChI: InChI=1S/C12H11N3S3/c1-7-11(8-6-10(16-2)15-14-8)18-12(13-7)9-4-3-5-17-9/h3-6H,1-2H3,(H,14,15)
InChIKey: QVFLVBFBDVWAJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CSc1cc([nH]n1)c2sc(nc2C)c3sccc3
ACDLabs 10.04s1cccc1c2nc(c(s2)c3cc(SC)nn3)C
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)c2cccs2)c3cc(n[nH]3)SC
Name:4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole
ChEMBL: CHEMBL1098685
ZINC: ZINC000000121664
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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