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BioLiP

PDB CCD ID: 62E
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N8 O S3
InChI: InChI=1S/C26H28N8OS3/c1-2-33-13-10-17(11-14-33)9-12-27-24(35)29-25-28-19-6-5-18(16-22(19)38-25)37-26-31-30-23-8-7-20(32-34(23)26)21-4-3-15-36-21/h3-8,15-17H,2,9-14H2,1H3,(H2,27,28,29,35)
InChIKey: TYRAWDXLPFZNOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3c2c(nc(NC(NCCC1CCN(CC1)CC)=O)s2)ccc3Sc5nnc6ccc(c4cccs4)nn56
CACTVS 3.385CCN1CCC(CCNC(=O)Nc2sc3cc(Sc4nnc5ccc(nn45)c6sccc6)ccc3n2)CC1
OpenEye OEToolkits 2.0.4CCN1CCC(CC1)CCNC(=O)Nc2nc3ccc(cc3s2)Sc4nnc5n4nc(cc5)c6cccs6
Name:1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea
ChEMBL: CHEMBL4527749
ZINC: ZINC000584905313
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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