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BioLiP

PDB CCD ID: T2A
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N5 O3
InChI: InChI=1S/C21H21N5O3/c1-13-16-12-22-21(25-26(16)20(23-13)14-8-6-5-7-9-14)24-15-10-17(27-2)19(29-4)18(11-15)28-3/h5-12H,1-4H3,(H,24,25)
InChIKey: HOOQLZPFGONGJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c(c(c4)OC)OC)OC
ACDLabs 10.04n1c(nn2c(c1)c(nc2c3ccccc3)C)Nc4cc(OC)c(OC)c(OC)c4
Name:5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
ChEMBL: CHEMBL519715
ZINC: ZINC000006716390
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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