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- ChemComp-CKU: (3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: CKU
NameName: (3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid

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Chemical information

Composition
Formula: C9H17NO4 / Number of atoms: 31 / Formula weight: 203.236 / Formal charge: 0
Others

6jz7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JZ7
History
Create componentMay 9, 2019
Initial releaseJun 10, 2020
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 3.385CCCN1C[CH](O)[CH](O)[CH](C1)C(O)=O
OpenEye OEToolkits 2.0.7CCCN1CC(C(C(C1)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCN1C[C@@H](O)[C@H](O)[C@H](C1)C(O)=O
OpenEye OEToolkits 2.0.7CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H17NO4/c1-2-3-10-4-6(9(13)14)8(12)7(11)5-10/h6-8,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03RNWXBQBXRPVHBZ-XLPZGREQSA-N

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PDB entries

Showing all 1 items

PDB-6jz7:
b-glucuronidase from Ruminococcus gnavus in complex with N1-substituted uronic isofagomine

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