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BioLiP

PDB CCD ID: J7L
Number of entries in BioLiP: 2
Chemical formula: C15 H15 Cl N6 O
InChI: InChI=1S/C15H15ClN6O/c1-17-12-11-13(21-15(16)20-12)22(8-19-11)7-9-4-3-5-10(6-9)14(23)18-2/h3-6,8H,7H2,1-2H3,(H,18,23)(H,17,20,21)
InChIKey: CRLYUORNSDIKQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)NC
Name:3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide
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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