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BioLiP

PDB CCD ID: 5O2
Number of entries in BioLiP: 4
Chemical formula: C41 H43 N8
InChI: InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)49(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-48(47-46-31)24-22-44-40-34-14-6-8-16-37(34)45-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,45)/p+1
InChIKey: XIORYVGXAQRYQA-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N
CACTVS 3.385Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1
Name:6-phenyl-5-[5-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine;
anti TZ2PA5
ZINC: ZINC000162602401
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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