SEQ2FUN

BioLiP

PDB CCD ID: MZO
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N5 O
InChI: InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)Nc2c3c([nH]cn3)ncn2
ACDLabs 10.04n2c1c(ncn1)c(nc2)Nc3cccc(OC)c3
CACTVS 3.341COc1cccc(Nc2ncnc3[nH]cnc23)c1
Name:N-(3-methoxyphenyl)-9H-purin-6-amine
ChEMBL: CHEMBL484385
ZINC: ZINC000000031969
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).