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SummaryGeometryRelated PDB entries

ECA

Summary
Name:N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-DIHYDROXYBENZAMIDE)
Formula:C30 H27 N3 O9
Formal charge:0
Formula weight:573.55 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N,N',N''-(benzene-1,3,5-triyltrimethanediyl)tris(2,3-dihydroxybenzamide)
OpenEye OEToolkits1.5.0N-[[3,5-bis[[(2,3-dihydroxyphenyl)carbonylamino]methyl]phenyl]methyl]-2,3-dihydroxy-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1cccc(O)c1O)NCc2cc(cc(c2)CNC(=O)c3cccc(O)c3O)CNC(=O)c4cccc(O)c4O
SMILES_CANONICALCACTVS3.341Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O
SMILESCACTVS3.341Oc1cccc(C(=O)NCc2cc(CNC(=O)c3cccc(O)c3O)cc(CNC(=O)c4cccc(O)c4O)c2)c1O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O
SMILESOpenEye OEToolkits1.5.0c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O
InChIInChI1.03InChI=1S/C30H27N3O9/c34-22-7-1-4-19(25(22)37)28(40)31-13-16-10-17(14-32-29(41)20-5-2-8-23(35)26(20)38)12-18(11-16)15-33-30(42)21-6-3-9-24(36)27(21)39/h1-12,34-39H,13-15H2,(H,31,40)(H,32,41)(H,33,42)
InChIKeyInChI1.03GCTFIRZGPIUOAK-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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