BioLiP

PDB

BioLiP

PDB CCD ID:

612

Number of entries in BioLiP:

Chemical formula:

C16 H26 N2 O3 S

InChI:

InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)

InChIKey:

JKXLRLDPSLZEDD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2
ACDLabs 10.04	O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C
CACTVS 3.341	CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C

Name:

6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione;
TNK-6123

ChEMBL:

CHEMBL141966

DrugBank:

DB07184

ZINC:

ZINC000002008218

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).