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BioLiP

PDB CCD ID: YUB
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl F N6 O
InChI: InChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26)
InChIKey: WBXJTDUOPQEFCN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2nc3n(n2)C(=O)C=C(N3)CNc4ccccc4F)Cl
CACTVS 3.385Fc1ccccc1NCC2=CC(=O)n3nc(NCc4ccccc4Cl)nc3N2
ACDLabs 12.01Fc1ccccc1NCC1=CC(=O)n2nc(nc2N1)NCc1ccccc1Cl
Name:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-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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