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- ChemComp-8MP: N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8MP
NameName: N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide

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Chemical information

Composition
Formula: C10H20N2O4 / Number of atoms: 36 / Formula weight: 232.277 / Formal charge: 0
Others

5utr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8MP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UTR
History
Create componentFeb 17, 2017
Initial releaseApr 19, 2017
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01C(C(NC1CNCC(C(C1O)O)O)=O)CC
CACTVS 3.385CCCC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6CCCC(=O)NC1CNCC(C(C1O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6CCCC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O

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InChI

InChI 1.03InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-5-7(13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7-,9+,10+/m0/s1

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InChIKey

InChI 1.03SWEITPYHDWSHKI-AKEJEFCPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide
OpenEye OEToolkits 2.0.6~{N}-[(3~{S},4~{R},5~{R},6~{S})-4,5,6-tris(oxidanyl)azepan-3-yl]butanamide

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PDB entries

Showing all 1 items

PDB-5utr:
Crystal structure of Burkholderia cenocepacia family 3 glycoside hydrolase (NagZ) bound to (3S,4R,5R,6S)-3-butyryl-4,5,6-trihydroxyazepane

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