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BioLiP

PDB CCD ID: WA5
Number of entries in BioLiP: 1
Chemical formula: C16 H12 F2 N4 O3
InChI: InChI=1S/C16H12F2N4O3/c17-9-4-3-8(11(18)6-9)7-21-15(23)12-13(19)10-2-1-5-20-14(10)22(25)16(12)24/h1-6,12,19,25H,7H2,(H,21,23)/b19-13+/t12-/m1/s1
InChIKey: KQQAEMXQZXBXSU-MCMJHOFTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ON1C(=O)[C@@H](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13
OpenEye OEToolkits 1.7.6c1cc2c(nc1)N(C(=O)C(C2=N)C(=O)NCc3ccc(cc3F)F)O
CACTVS 3.385ON1C(=O)[CH](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13
OpenEye OEToolkits 1.7.6[H]/N=C/1\c2cccnc2N(C(=O)C1C(=O)NCc3ccc(cc3F)F)O
Name:4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
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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