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BioLiP

PDB CCD ID: VO2
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N3 O S
InChI: InChI=1S/C17H17N3OS/c1-12-8-15(21-10-14-6-4-3-5-7-14)16(18-9-12)20-17-19-13(2)11-22-17/h3-9,11H,10H2,1-2H3,(H,18,19,20)
InChIKey: QFOFZZJJRFMLKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2cc(cc(OCc1ccccc1)c2Nc3nc(cs3)C)C
CACTVS 3.385Cc1cnc(Nc2scc(C)n2)c(OCc3ccccc3)c1
OpenEye OEToolkits 1.7.6Cc1cc(c(nc1)Nc2nc(cs2)C)OCc3ccccc3
Name:3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
ChEMBL: CHEMBL2430855
ZINC: ZINC000095921074
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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