BioLiP

PDB

BioLiP

PDB CCD ID:

TNK

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O3

InChI:

InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)

InChIKey:

KSAAUHMSLCPIEX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)NC1=O
ACDLabs 10.04	O=C1C(=C(N(C(=O)N1)COCc2ccccc2)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)C1=C(N(C(=O)NC1=O)COCc2ccccc2)Cc3ccccc3

Name:

6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

ChEMBL:

CHEMBL436546

DrugBank:

DB08634

ZINC:

ZINC000003580965

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).