BioLiP

PDB

BioLiP

PDB CCD ID:

VK0

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc5[n+]4C)/c3c2
ACDLabs 12.01	COc1ccc(cc1)c1ccc2c(c1)C(\C=CN2C)=C\c1sc2ccccc2[n+]1C
OpenEye OEToolkits 2.0.7	C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cc(cc4)c5ccc(cc5)OC)C
OpenEye OEToolkits 2.0.7	C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cc(cc4)c5ccc(cc5)OC)C
CACTVS 3.385	COc1ccc(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, Lydia 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).