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BioLiP

PDB CCD ID: FL5
Number of entries in BioLiP: 2
Chemical formula: C25 H31 N8
InChI: InChI=1S/C25H31N8/c1-8-31-24-20-14-16(30(3)4)10-12-18(20)22-25(32(9-2)29-26-22)21-15-17(33(5,6)7)11-13-19(21)23(24)27-28-31/h10-15H,8-9H2,1-7H3/q+1/b22-18+,23-19+,24-20+,25-21+
InChIKey: QOPAGBBAMAJINO-MOBSCGTJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C
CACTVS 3.385CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C
Name:12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium
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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