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BioLiP

PDB CCD ID: 3RT
Number of entries in BioLiP: 1
Chemical formula: C24 H29 N7 O2
InChI: InChI=1S/C24H29N7O2/c1-2-19(14-16-6-10-32-11-7-16)31-22(3-1)27-24(30-31)26-18-4-5-20-21(15-18)28-29-23(20)25-17-8-12-33-13-9-17/h1-5,15-17H,6-14H2,(H,26,30)(H2,25,28,29)
InChIKey: SHDAHIVOLRESPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(n2c(c1)nc(n2)Nc3ccc4c(c3)[nH]nc4NC5CCOCC5)CC6CCOCC6
CACTVS 3.385C1CC(CCO1)Cc2cccc3nc(Nc4ccc5c([nH]nc5NC6CCOCC6)c4)nn23
ACDLabs 12.01n6c(NC1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)cc5n6
Name:N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
ZINC: ZINC000139737242
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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