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BioLiP

PDB CCD ID: F0V
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N5
InChI: InChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1
InChIKey: QGHMESXINCFELP-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3)nc(C)c4)C
CACTVS 3.385Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C
Name:2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
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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