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TDE : Summary

Code

TDE

One-letter code

X

Molecule name

(E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-YL)-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
OpenEye OEToolkits 1.5.0 (E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxo-azepan-3-yl]-2-methoxy-8,8-dimethyl-non-6-enamide

Formula

C18 H32 N2 O7

Formal charge

0

Molecular weight

388.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NCC(O)CCC1NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
SMILES CACTVS 3.341 CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)N[CH]1CC[CH](O)CNC1=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C=CC(C(C(C(C(=O)NC1CCC(CNC1=O)O)OC)O)O)O
Canonical SMILES CACTVS 3.341 CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)N[C@H]1CC[C@@H](O)CNC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)\C=C\[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@H](CNC1=O)O)OC)O)O)O

IUPAC InChI

InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1

IUPAC InChI key

FVBBTOIQETYGOA-SDNORSGYSA-N
TDE

wwPDB Information

Atom count

59 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned