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BioLiP

PDB CCD ID: 1L0
Number of entries in BioLiP: 2
Chemical formula: C21 H21 F2 N5 O4
InChI: InChI=1S/C21H21F2N5O4/c1-27(2)16(29)6-3-11-7-14-18(24)17(21(31)28(32)19(14)25-9-11)20(30)26-10-12-4-5-13(22)8-15(12)23/h4-5,7-9,32H,3,6,10,24H2,1-2H3,(H,26,30)
InChIKey: BZKKUHPYPOFQBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
OpenEye OEToolkits 2.0.7CN(C)C(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O
Name:4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
ChEMBL: CHEMBL4083673
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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