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BioLiP

PDB CCD ID: WJV
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N4 O2 S
InChI: InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)
InChIKey: LLAXZOBGRHVCCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2
CACTVS 3.385Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
ACDLabs 12.01Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2
Name:N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
ChEMBL: CHEMBL4753474
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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