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BioLiP

PDB CCD ID: QMQ
Number of entries in BioLiP: 2
Chemical formula: C30 H34 N7
InChI: InChI=1S/C30H34N7/c1-35(2)27-15-17-36(18-16-27)19-25-11-7-23(8-12-25)5-3-4-6-24-9-13-26(14-10-24)20-37-22-34-28-29(31)32-21-33-30(28)37/h7-18,21-22H,3-6,19-20H2,1-2H3,(H2,31,32,33)/q+1
InChIKey: NKYSQEHAAOKBTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)Cn4cnc5c4ncnc5N
ACDLabs 12.01n1c(c2ncn(c2nc1)Cc3ccc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5)N
CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc45)cc3)cc2)cc1
Name:1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium
ChEMBL: CHEMBL1963071
ZINC: ZINC000073279489
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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