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BioLiP

PDB CCD ID: PFA
Number of entries in BioLiP: 2
Chemical formula: C20 H21 N3 O4
InChI: InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
InChIKey: RXQAVKWRCZYGMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3C=NN(c2cc(c(Oc1cc(c(O)cc1)C(C)C)c(c2)C)C)C(=O)N3
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3
CACTVS 3.341CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
Name:[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL;
2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE
ChEMBL: CHEMBL125381
DrugBank: DB03181
ZINC: ZINC000002047672
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).
  • 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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