BioLiP

PDB

BioLiP

PDB CCD ID:

O89

Number of entries in BioLiP:

Chemical formula:

C18 H20 N3 S

InChI:

InChI=1S/C18H20N3S/c1-13-5-10-16-17(11-13)22-18(21(16)4)19-12-14-6-8-15(9-7-14)20(2)3/h5-12H,1-4H3/q+1

InChIKey:

YMJKNBJZXPYPNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1ccc2c(c1)sc([n+]2C)/N=C/c3ccc(cc3)N(C)C
OpenEye OEToolkits 3.1.0.0	Cc1ccc2c(c1)sc([n+]2C)N=Cc3ccc(cc3)N(C)C
CACTVS 3.385	CN(C)c1ccc(cc1)C=Nc2sc3cc(C)ccc3[n+]2C

Name:

4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline

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).