BioLiP

PDB

BioLiP

PDB CCD ID:

MKC

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O3

InChI:

InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)

InChIKey:

MLILORUFDVLTSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C
OpenEye OEToolkits 1.5.0	CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2
ACDLabs 10.04	O=C1C(=C(N(C(=O)N1)COCC)Cc2ccccc2)C(C)C

Name:

6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL

ChEMBL:

CHEMBL35033

DrugBank:

DB08188

ZINC:

ZINC000001536588

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).