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- ChemComp-7Z8: N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Z8
NameName: N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide
Synonyms: MEGA-9

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Chemical information

Composition
Formula: C16H33NO6 / Number of atoms: 56 / Formula weight: 335.436 / Formal charge: 0
Others

7x0e

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7Z8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X0E
History
Create componentMar 2, 2022
Modify nameJun 29, 2022
Modify synonymsJun 29, 2022
Initial releaseJul 6, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCCCCCC(=O)N(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

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InChI

InChI 1.06InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3/t12-,13+,15+,16+/m0/s1

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InChIKey

InChI 1.06GCRLIVCNZWDCDE-SJXGUFTOSA-N

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PDB entries

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PDB-7x0e:
Structure of Pseudomonas NRPS protein, AmbB-TC in apo form

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