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BioLiP

PDB CCD ID: 612
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2
ACDLabs 10.04O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C
CACTVS 3.341CCOCN1C(=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, Peter L 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).

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