BioLiP

PDB

BioLiP

PDB CCD ID:

JJ9

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O3 S

InChI:

InChI=1S/C15H15N3O3S/c1-10(20)16-6-7-17-14(21)11-2-4-12(5-3-11)15-18-13(8-19)9-22-15/h2-5,8-9H,6-7H2,1H3,(H,16,20)(H,17,21)

InChIKey:

RKZUYEHRAHKPLS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2
OpenEye OEToolkits 2.0.7	CC(=O)NCCNC(=O)c1ccc(cc1)c2nc(cs2)C=O

Name:

N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide

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).