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BioLiP

PDB CCD ID: XBL
Number of entries in BioLiP: 2
Chemical formula: C19 H17 N5
InChI: InChI=1S/C19H17N5/c1-13-20-21-18-16-8-4-5-9-17(16)19(22-24(13)18)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3
InChIKey: NMJYSGXBNVGFPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5
CACTVS 3.385Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25
OpenEye OEToolkits 1.7.6Cc1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4
Name:6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
ZINC: ZINC000013532900
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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