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SummaryGeometryRelated PDB entries

K4M

Summary
Name:(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
Formula:C27 H21 B F2 N4 O4
Formal charge:0
Formula weight:514.288 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c6(cc(c1n(ncn1)c5cc3c(c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6B(O)O)F
InChIInChI1.03InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35)
InChIKeyInChI1.03JILXKKKBOFQHHM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
SMILESCACTVS3.385CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
SMILES_CANONICALOpenEye OEToolkits2.0.6B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O
SMILESOpenEye OEToolkits2.0.6B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O

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PDB entries from 2024-07-10

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