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BioLiP

PDB CCD ID: HQQ
Number of entries in BioLiP: 3
Chemical formula: C17 H14 N2 O4
InChI: InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2
OpenEye OEToolkits 1.5.0CC1(C(=O)NC(=O)NC1=O)c2ccc(cc2)Oc3ccccc3
ACDLabs 10.04O=C1NC(=O)NC(=O)C1(c3ccc(Oc2ccccc2)cc3)C
Name:5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE
ChEMBL: CHEMBL176467
DrugBank: DB03368
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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