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BioLiP

PDB CCD ID: XWC
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N4 O3
InChI: InChI=1S/C16H20N4O3/c1-20-14(18-19-16(20)21)11-8-13(10-2-3-10)15(17-9-11)23-12-4-6-22-7-5-12/h8-10,12H,2-7H2,1H3,(H,19,21)
InChIKey: YMMCKZHUBMTWTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)NN=C1c2cnc(OC3CCOCC3)c(c2)C4CC4
ACDLabs 12.01O=C1NN=C(N1C)c1cc(c(nc1)OC1CCOCC1)C1CC1
OpenEye OEToolkits 2.0.7CN1C(=NNC1=O)c2cc(c(nc2)OC3CCOCC3)C4CC4
Name:(5M)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
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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