ETT

5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid

Created:	2010-11-24
Last modified:	2020-07-17

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1 entries where ETT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	5
Bond Count	58
Aromatic Bond Count	6

2D diagram of ETT

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Chemical Component Summary
Name	5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid
Synonyms	5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-methylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-enonic acid
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S)-3-acetamido-4-hydroxy-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-p yran-6-carboxylic acid
Formula	C₂₁ H₂₇ N O₈
Molecular Weight	421.441
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C\C=C\c2ccc(cc2)C
SMILES	CACTVS	3.370	CC(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=Cc2ccc(C)cc2
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccc(cc1)C=CCC2=C(OC(C(C2O)NC(=O)C)C(C(CO)O)O)C(=O)O
Canonical SMILES	CACTVS	3.370	CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)C/C=C/c2ccc(C)cc2
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1ccc(cc1)/C=C/CC2=C(O[C@H]([C@@H]([C@H]2O)NC(=O)C)C([C@@H](CO)O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H27NO8/c1-11-6-8-13(9-7-11)4-3-5-14-17(26)16(22-12(2)24)20(18(27)15(25)10-23)30-19(14)21(28)29/h3-4,6-9,15-18,20,23,25-27H,5,10H2,1-2H3,(H,22,24)(H,28,29)/b4-3+/t15-,16-,17+,18-,20-/m1/s1
InChIKey	InChI	1.03	CCPSTGRFUHTVNN-ZSEVYCOTSA-N

Related Resource References

Resource Name	Reference
PubChem	46926586
ChEMBL	CHEMBL1232591

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