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2DS

Summary
Name:N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine
Formula:C20 H20 N2 O11
Formal charge:0
Formula weight:464.38 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.02N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine
OpenEye OEToolkits1.6.1(2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-[(2R)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-hydroxy-propanoyl]oxy-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)CO
SMILES_CANONICALCACTVS3.352OC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
SMILESCACTVS3.352OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(c(c(c1)O)O)C(=O)N[C@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O
SMILESOpenEye OEToolkits1.7.0c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O
InChIInChI1.03InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12+/m1/s1
InChIKeyInChI1.03KLXJDVFEFZPIMN-NEPJUHHUSA-N

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PDB entries from 2024-05-01

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