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BioLiP

PDB CCD ID: EKR
Number of entries in BioLiP: 2
Chemical formula: C23 H24 N6 O
InChI: InChI=1S/C23H24N6O/c1-28(2)14-16-6-8-17(9-7-16)20-13-25-23(29-15-26-27-22(20)29)24-12-19-5-3-4-18-10-11-30-21(18)19/h3-9,13,15H,10-12,14H2,1-2H3,(H,24,25)
InChIKey: KSSJMTFPUHOMMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4OCC5
CACTVS 3.385CN(C)Cc1ccc(cc1)c2cnc(NCc3cccc4CCOc34)n5cnnc25
Name:N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
ChEMBL: CHEMBL5179144
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)(download the PDF file).
  • 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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