BioLiP

PDB

BioLiP

PDB CCD ID:

G7O

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O S

InChI:

InChI=1S/C14H14N2OS/c1-2-14(17)16(10-7-8-10)9-13-15-11-5-3-4-6-12(11)18-13/h2-6,10H,1,7-9H2

InChIKey:

UIQVVKYYEHVSIZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C=CC(=O)N(Cc1nc2ccccc2s1)C3CC3
CACTVS 3.385	C=CC(=O)N(Cc1sc2ccccc2n1)C3CC3

Name:

N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-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).