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BioLiP

PDB CCD ID: VK0
Number of entries in BioLiP: 0
Chemical formula: C26 H23 N2 O S
InChI: InChI=1S/C26H23N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-17H,1-3H3/q+1
InChIKey: STDKZFOWAXBTNR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc5[n+]4C)/c3c2
ACDLabs 12.01COc1ccc(cc1)c1ccc2c(c1)C(\C=CN2C)=C\c1sc2ccccc2[n+]1C
OpenEye OEToolkits 2.0.7C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cc(cc4)c5ccc(cc5)OC)C
OpenEye OEToolkits 2.0.7C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cc(cc4)c5ccc(cc5)OC)C
CACTVS 3.385COc1ccc(cc1)c2ccc3N(C)C=CC(=Cc4sc5ccccc5[n+]4C)c3c2
Name:2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
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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