BioLiP

PDB

BioLiP

PDB CCD ID:

QSA

Number of entries in BioLiP:

Chemical formula:

C21 H20 N3 O S

InChI:

InChI=1S/C21H19N3OS/c1-22-20(25)14-24-18-9-5-6-10-19(18)26-21(24)13-15-11-12-23(2)17-8-4-3-7-16(15)17/h3-13H,14H2,1-2H3/p+1

InChIKey:

TZTFXKRTFIOKBN-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc4)C
OpenEye OEToolkits 2.0.7	CNC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cccc4)C
CACTVS 3.385	CNC(=O)C[n+]1c(sc2ccccc12)C=C3C=CN(C)c4ccccc34
CACTVS 3.385	CNC(=O)C[n+]1c(sc2ccccc12)\C=C3/C=CN(C)c4ccccc34
ACDLabs 12.01	C\1=CN(C)c4ccccc4C/1=C\c2[n+](CC(NC)=O)c3c(s2)cccc3

Name:

~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide

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).