MCJ

N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine

Created: 2009-07-23
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count3
Bond Count80
Aromatic Bond Count18
2D diagram of MCJ
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Chemical Component Summary

NameN-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine
Systematic Name (OpenEye OEToolkits)(2R)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-[(2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-[(2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-hydroxy-propanoyl]oxy-propanoyl]oxy-propanoic acid
FormulaC30 H29 N3 O16
Molecular Weight687.562
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(NC(=O)c3cccc(O)c3O)CO
SMILESCACTVS3.352OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(=O)OC[CH](NC(=O)c3cccc(O)c3O)C(O)=O
SMILESOpenEye OEToolkits1.7.0c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
Canonical SMILESCACTVS3.352 OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(=O)OC[C@@H](NC(=O)c3cccc(O)c3O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)OC[C@H](C(=O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
InChIInChI1.03 InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17+,18-/m0/s1
InChIKeyInChI1.03 NTWRWGRCGVKQNS-KSZLIROESA-N

Related Resource References

Resource NameReference
PubChem 49867288