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BioLiP

PDB CCD ID: DVF
Number of entries in BioLiP: 6
Chemical formula: C22 H23 N5
InChI: InChI=1S/C22H23N5/c1-15(2)17-9-4-5-10-18(17)21-25-19-11-13-27(3)20(19)22(26-21)24-14-16-8-6-7-12-23-16/h4-13,15H,14H2,1-3H3,(H,24,25,26)
InChIKey: XIEZMAUGHWKZDR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n2
OpenEye OEToolkits 2.0.7CC(C)c1ccccc1c2nc3ccn(c3c(n2)NCc4ccccn4)C
Name:5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
ChEMBL: CHEMBL5085734
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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