Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

XXJ

Summary
Name:4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide
Formula:C24 H20 F2 N4 O5 S
Formal charge:0
Formula weight:514.501 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.7.64-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H20F2N4O5S/c25-16-7-6-15(19(26)11-16)13-29-23(31)20-21(27)18-10-14(12-28-22(18)30(33)24(20)32)8-9-36(34,35)17-4-2-1-3-5-17/h1-7,10-12,33H,8-9,13,27H2,(H,29,31)
InChIKeyInChI1.03GNATXMRYUGEZME-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)c4ccccc4)cc13
SMILESCACTVS3.385NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CC[S](=O)(=O)c4ccccc4)cc13
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)S(=O)(=O)CCc2cc3c(nc2)N(C(=O)C(=C3N)C(=O)NCc4ccc(cc4F)F)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)S(=O)(=O)CCc2cc3c(nc2)N(C(=O)C(=C3N)C(=O)NCc4ccc(cc4F)F)O

227111

數據於2024-11-06公開中

PDB statisticsPDBj update infoContact PDBjnumon