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- ChemComp-TDE: (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-E... -

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Basic information

EntryDatabase: PDB chemical components / ID: TDE
NameName: (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

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Chemical information

Composition
Formula: C18H32N2O7 / Number of atoms: 59 / Formula weight: 388.456 / Formal charge: 0
Others

1qzy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDE / Model coordinates PDB-ID: 1QZY
History
Create componentSep 19, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CO[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
OpenEye OEToolkits 1.5.0CC(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03FVBBTOIQETYGOA-SDNORSGYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1qzy:
Human Methionine Aminopeptidase in complex with bengamide inhibitor LAF153 and cobalt

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