BioLiP

PDB

BioLiP

PDB CCD ID:

A1AP6

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O2 S

InChI:

InChI=1S/C9H13N3O2S/c1-6-8(15-5-11-6)9(14)10-4-7(13)12(2)3/h5H,4H2,1-3H3,(H,10,14)

InChIKey:

VISCEWOYYMVEGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCC(=O)N(C)C)c1scnc1C
OpenEye OEToolkits 2.0.7	Cc1c(scn1)C(=O)NCC(=O)N(C)C
CACTVS 3.385	CN(C)C(=O)CNC(=O)c1scnc1C

Name:

N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide

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).