U94

4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid

Created:2011-05-23
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count51
Aromatic Bond Count13
2D diagram of U94

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Chemical Component Summary

Name4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid
Systematic Name (OpenEye OEToolkits)(2R,3S,4S)-5-[4-[3,5-bis(chloranyl)phenyl]phenyl]-4-(2-methoxyethanoylamino)-2,3-bis(oxidanyl)pentanoic acid
FormulaC20 H21 Cl2 N O6
Molecular Weight442.29
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc2cc(c1ccc(cc1)CC(NC(=O)COC)C(O)C(O)C(=O)O)cc(Cl)c2
SMILESCACTVS3.370COCC(=O)N[CH](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[CH](O)[CH](O)C(O)=O
SMILESOpenEye OEToolkits1.7.2COCC(=O)NC(Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)C(C(C(=O)O)O)O
Canonical SMILESCACTVS3.370 COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[C@H](O)[C@@H](O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)[C@@H]([C@H](C(=O)O)O)O
InChIInChI1.03 InChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1
InChIKeyInChI1.03 NTCBTNCWNRCBGX-YTQUADARSA-N

Related Resource References

Resource NameReference
PubChem 53239927
ChEMBL CHEMBL1738913