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- ChemComp-R8T: (3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: R8T
NameName: (3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid
Synonyms: isocarba-DANA

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Chemical information

Composition
Formula: C12H21NO7 / Number of atoms: 41 / Formula weight: 291.298 / Formal charge: 0
Others

7aey

Type: non-polymer / PDB classification: HETAIN / Three letter code: R8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AEY
History
Create componentSep 18, 2020
Initial releaseOct 21, 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 3.385CC(=O)N[CH]1[CH](O)C[CH](C[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(CC1O)C(=O)O)C(C(CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@@H](C[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1[C@@H](CC(C[C@@H]1O)C(=O)O)[C@@H]([C@@H](CO)O)O

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InChI

InChI 1.03InChI=1S/C12H21NO7/c1-5(15)13-10-7(11(18)9(17)4-14)2-6(12(19)20)3-8(10)16/h6-11,14,16-18H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10+,11+/m1/s1

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InChIKey

InChI 1.03DHTDKODYGURRPR-UUFBCVLASA-N

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PDB entries

Showing all 1 items

PDB-7aey:
Salmonella typhimurium neuraminidase in complex with isocarba-DANA.

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