BioLiP

PDB

BioLiP

PDB CCD ID:

ZBH

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O S

InChI:

InChI=1S/C10H14N2OS/c1-6-12-9-7(10(13)11-2)4-3-5-8(9)14-6/h7H,3-5H2,1-2H3,(H,11,13)/t7-/m0/s1

InChIKey:

VHNBWPBVIQVVTE-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2c(s1)CCC[C@@H]2C(=O)NC
CACTVS 3.385	CNC(=O)[CH]1CCCc2sc(C)nc12
OpenEye OEToolkits 2.0.7	Cc1nc2c(s1)CCCC2C(=O)NC
CACTVS 3.385	CNC(=O)[C@H]1CCCc2sc(C)nc12
ACDLabs 12.01	CNC(=O)C1CCCc2sc(C)nc21

Name:

(4S)-N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

ZINC:

ZINC000170689220

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).