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BioLiP Library

PDB CCD ID: GVI
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N5
InChI: InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
InChIKey: VRGSDHJXBVCQEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNCc1ccc(cc1)c2ncnc3[nH]cnc23
OpenEye OEToolkits 1.5.0CNCc1ccc(cc1)c2c3c([nH]cn3)ncn2
ACDLabs 10.04n1c(c2ncnc2nc1)c3ccc(cc3)CNC
Name:N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
ChEMBL: CHEMBL376388
DrugBank: DB07854
ZINC: ZINC000016052553
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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