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BioLiP Library

PDB CCD ID: DO9
Number of entries in BioLiP: 2
Chemical formula: C19 H15 N5 S2
InChI: InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)
InChIKey: OROIVWMQNZZDMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1C#N)NC(=S)NCc2cnc3n2c(cs3)C#CC4CC4
Name:1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea
ChEMBL: CHEMBL4549501
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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