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BioLiP

PDB CCD ID: EKJ
Number of entries in BioLiP: 0
Chemical formula: C23 H25 N3 O2 S
InChI: InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
InChIKey: WEFGJTSJMBBARG-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
ACDLabs 12.01c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
OpenEye OEToolkits 2.0.6C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC
Name:4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
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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