BioLiP

PDB

BioLiP

PDB CCD ID:

GCA

Number of entries in BioLiP:

Chemical formula:

C19 H26 N2 O3

InChI:

InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)

InChIKey:

NVGVZWUORYLPAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1C(=C(N(C(=O)N1)COCC)Cc2cc(cc(c2)C)C)C(C)C
OpenEye OEToolkits 1.5.0	CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C
CACTVS 3.341	CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C

Name:

6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL;
GCA-186

ChEMBL:

CHEMBL319139

DrugBank:

DB07820

ZINC:

ZINC000002008220

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).