BioLiP

PDB

BioLiP

PDB CCD ID:

G7F

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O S

InChI:

InChI=1S/C12H16N2OS/c1-3-12(15)14(2)8-11-13-9-6-4-5-7-10(9)16-11/h3H,1,4-8H2,2H3

InChIKey:

YJZOYCOTGFHVFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(Cc1sc2CCCCc2n1)C(=O)C=C
OpenEye OEToolkits 2.0.7	CN(Cc1nc2c(s1)CCCC2)C(=O)C=C

Name:

N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide

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).