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BioLiP

PDB CCD ID: EBW
Number of entries in BioLiP: 5
Chemical formula: C27 H38 N2 O
InChI: InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
InChIKey: ZAEXMNKDGJNLTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(CCc1ccc(cc1)[N+](C\C=C)(C)C)CCc2ccc(cc2)[N+](C)(C\C=C)C
OpenEye OEToolkits 1.5.0C[N+](C)(CC=C)c1ccc(cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C
CACTVS 3.341C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Name:4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
ChEMBL: CHEMBL140020
ZINC: ZINC000003814201
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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