BioLiP

PDB

BioLiP

PDB CCD ID:

QCY

Number of entries in BioLiP:

Chemical formula:

C26 H22 N2 O S2

InChI:

InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1

InChIKey:

ZYZHFHLUSJZEIK-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[n+]1c(sc2ccccc12)/C=C/c3ccc(O)c(/C=C/c4sc5ccccc5[n+]4C)c3
CACTVS 3.385	C[n+]1c(sc2ccccc12)C=Cc3ccc(O)c(C=Cc4sc5ccccc5[n+]4C)c3
ACDLabs 12.01	c45sc(\C=C\c3cc(C=[C@H]c2sc1ccccc1[n+]2C)ccc3O)[n+](c4cccc5)C
OpenEye OEToolkits 2.0.6	C[n+]1c2ccccc2sc1C=Cc3ccc(c(c3)C=Cc4[n+](c5ccccc5s4)C)O
OpenEye OEToolkits 2.0.6	C[n+]1c2ccccc2sc1/C=C/c3ccc(c(c3)/C=C/c4[n+](c5ccccc5s4)C)O

Name:

2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)

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).