BioLiP

PDB

BioLiP

PDB CCD ID:

G7E

Number of entries in BioLiP:

Chemical formula:

C21 H25 N5 O4 S

InChI:

InChI=1S/C21H25N5O4S/c1-13(27)17-18(31-21(24-17)25-19(28)16-12-22-6-7-23-16)14-2-4-15(5-3-14)20(29)26-8-10-30-11-9-26/h2-5,16,22-23H,6-12H2,1H3,(H,24,25,28)

InChIKey:

ONQFETXPMZBVQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1nc(NC(=O)C2CNCCN2)sc1c3ccc(cc3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.6	CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3ccc(cc3)C(=O)N4CCOCC4

Name:

~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide

ChEMBL:

CHEMBL4642942

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).