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BioLiP

PDB CCD ID: EKM
Number of entries in BioLiP: 0
Chemical formula: C21 H20 N2 S
InChI: InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+
InChIKey: BUHZEFGMJCIGHQ-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[n+]1ccc(c2c1cccc2)C=CCc3[n+](c4ccccc4s3)C
CACTVS 3.385C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c4ccccc14
OpenEye OEToolkits 2.0.6C[n+]1ccc(c2c1cccc2)/C=C/Cc3[n+](c4ccccc4s3)C
CACTVS 3.385C[n+]1ccc(C=CCc2sc3ccccc3[n+]2C)c4ccccc14
ACDLabs 12.01C[n+]4ccc([C@H]=[C@H]Cc2sc1ccccc1[n+]2C)c3c4cccc3
Name:1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-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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