BioLiP

PDB

BioLiP

PDB CCD ID:

J0D

Number of entries in BioLiP:

Chemical formula:

C19 H17 N2 S

InChI:

InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1

InChIKey:

XRXJDLHDDHBJOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34
OpenEye OEToolkits 2.0.6	C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C
CACTVS 3.385	CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34
ACDLabs 12.01	CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](cc3)C
OpenEye OEToolkits 2.0.6	C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccccc4S3)C

Name:

1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium;
Thiazole orange

ChEMBL:

CHEMBL4117515

ZINC:

ZINC000001081175

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).