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BioLiP

PDB CCD ID: A4V
Number of entries in BioLiP: 2
Chemical formula: C12 H12 N5
InChI: InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)/p+1
InChIKey: SNSNPCORSVPUTC-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N
ACDLabs 12.01n2c[n+](c1c(ncn1)c2N)Cc3ccccc3
CACTVS 3.385Nc1nc[n+](Cc2ccccc2)c3[nH]cnc13
Name:3-benzyladenine
ChEMBL: CHEMBL1183228
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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