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BioLiP

PDB CCD ID: U85
Number of entries in BioLiP: 2
Chemical formula: C26 H26 N7
InChI: InChI=1S/C26H26N7/c1-31(2)23-11-13-32(14-12-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-33-18-30-25(27)24-26(33)29-17-28-24/h3-14,17-18H,15-16,27H2,1-2H3/q+1
InChIKey: YZNBHTPOBJOYMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)Cn4cnc(c-5ncnc45)N
ACDLabs 12.01N1=C2C(N=C1)=C(N=CN2Cc5ccc(c3ccc(cc3)C[n+]4ccc(N(C)C)cc4)cc5)N
CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc(N)c5ncnc45)cc3)cc1
Name:1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium
ChEMBL: CHEMBL1963130
ZINC: ZINC000102947691
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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