3ET

O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine

Created: 2009-06-26
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count50
Aromatic Bond Count6
2D diagram of 3ET
Toggle HydrogenToggle Labels

Chemical Component Summary

NameO-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine
Systematic Name (OpenEye OEToolkits)(2S)-3-[(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-propanoyl]oxy-propanoyl]oxy-2-[(2,3-dihydroxyphenyl)carbonylamino]propanoic acid
FormulaC16 H21 N3 O10
Molecular Weight415.352
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC(N)C(=O)OCC(C(=O)O)NC(=O)c1cccc(O)c1O)C(N)CO
SMILESCACTVS3.341N[CH](CO)C(=O)OC[CH](N)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(COC(=O)C(CO)N)N)C(=O)O
Canonical SMILESCACTVS3.341 N[C@H](CO)C(=O)OC[C@@H](N)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@@H](COC(=O)[C@@H](CO)N)N)C(=O)O
InChIInChI1.03 InChI=1S/C16H21N3O10/c17-8(4-20)15(26)28-5-9(18)16(27)29-6-10(14(24)25)19-13(23)7-2-1-3-11(21)12(7)22/h1-3,8-10,20-22H,4-6,17-18H2,(H,19,23)(H,24,25)/t8-,9-,10+/m1/s1
InChIKeyInChI1.03 ZXSIADNPWRCRTI-BBBLOLIVSA-N

Related Resource References

Resource NameReference
PubChem 45489513