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

3M1

Summary
Name:(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
Formula:C13 H8 F N O5
Formal charge:0
Formula weight:277.205 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
OpenEye OEToolkits1.7.0(3,4-dihydroxy-5-nitro-phenyl)-(2-fluorophenyl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc2ccccc2C(=O)c1cc([N+]([O-])=O)c(O)c(O)c1
SMILES_CANONICALCACTVS3.370Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccccc2F
SMILESCACTVS3.370Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccccc2F
SMILES_CANONICALOpenEye OEToolkits1.7.0c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F
SMILESOpenEye OEToolkits1.7.0c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F
InChIInChI1.03InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
InChIKeyInChI1.03RQPAUNZYTYHKHA-UHFFFAOYSA-N

227111

數據於2024-11-06公開中

PDB statisticsPDBj update infoContact PDBjnumon