BioLiP

PDB

BioLiP

PDB CCD ID:

QW4

Number of entries in BioLiP:

Chemical formula:

C21 H19 N2 O S

InChI:

InChI=1S/C21H19N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-13H,14H2,1-2H3/q+1

InChIKey:

MNJLWFGXGDINRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc4)C
OpenEye OEToolkits 2.0.7	CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cccc4)C
CACTVS 3.385	CN1C=CC(=Cc2sc3ccccc3[n+]2CC(C)=O)c4ccccc14
ACDLabs 12.01	C=3N(C)c4ccccc4\C(=C\c1[n+](CC(C)=O)c2c(s1)cccc2)C=3
CACTVS 3.385	CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14

Name:

2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-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).