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BioLiP Library

PDB CCD ID: TNK
Number of entries in BioLiP: 3
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:
SoftwareSMILES
CACTVS 3.341CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)NC1=O
ACDLabs 10.04O=C1C(=C(N(C(=O)N1)COCc2ccccc2)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.5.0CC(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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