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BioLiP

PDB CCD ID: OUY
Number of entries in BioLiP: 1
Chemical formula: C20 H18 F2 N4 O5
InChI: InChI=1S/C20H18F2N4O5/c1-31-15(27)5-2-10-6-13-17(23)16(20(29)26(30)18(13)24-8-10)19(28)25-9-11-3-4-12(21)7-14(11)22/h3-4,6-8,30H,2,5,9,23H2,1H3,(H,25,28)
InChIKey: JVWFVALMCGSXOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O
CACTVS 3.385COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
Name:methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate
ChEMBL: CHEMBL4072381
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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