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BioLiP

PDB CCD ID: ET
Number of entries in BioLiP: 41
Chemical formula: C21 H20 N3
InChI: InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
InChIKey: QTANTQQOYSUMLC-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
CACTVS 3.341CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
ACDLabs 10.04c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)CC)N
Name:ETHIDIUM
ChEMBL: CHEMBL48166
DrugBank: DB17031
ZINC: ZINC000000119632
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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