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SummaryGeometryRelated PDB entries

K4J

Summary
Name:(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
Formula:C28 H23 B F2 N2 O6
Formal charge:0
Formula weight:532.3 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
OpenEye OEToolkits2.0.6[4-[(4~{S})-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxidanylidene-1,3-oxazolidin-4-yl]-2-fluoranyl-phenyl]boronic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(c5c4c(cc(N1C(COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc5c6ccc(cc6)F)(NC)=O
InChIInChI1.03InChI=1S/C28H23BF2N2O6/c1-32-27(34)25-19-11-18(14-2-3-14)22(12-24(19)39-26(25)15-4-7-17(30)8-5-15)33-23(13-38-28(33)35)16-6-9-20(29(36)37)21(31)10-16/h4-12,14,23,36-37H,2-3,13H2,1H3,(H,32,34)/t23-/m1/s1
InChIKeyInChI1.03PZMMURFIDMHRSQ-HSZRJFAPSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1c(oc2cc(N3[C@H](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
SMILESCACTVS3.385CNC(=O)c1c(oc2cc(N3[CH](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
SMILES_CANONICALOpenEye OEToolkits2.0.6B(c1ccc(cc1F)[C@H]2COC(=O)N2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O
SMILESOpenEye OEToolkits2.0.6B(c1ccc(cc1F)C2COC(=O)N2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O

221051

PDB entries from 2024-06-12

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