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- ChemComp-ZZI: (2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ZZI
NameName: (2R,3R)-2,3,4-trihydroxy-N,N-dipropylbutanamide

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Chemical information

Composition
Formula: C10H21NO4 / Number of atoms: 36 / Formula weight: 219.278 / Formal charge: 0
Others

2wpb

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZZI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WPB
History
Create componentAug 3, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C(N(CCC)CCC)C(O)C(O)CO
CACTVS 3.352CCCN(CCC)C(=O)[CH](O)[CH](O)CO
OpenEye OEToolkits 1.6.1CCCN(CCC)C(=O)C(C(CO)O)O

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SMILES CANONICAL

CACTVS 3.352CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO
OpenEye OEToolkits 1.6.1CCCN(CCC)C(=O)[C@@H]([C@@H](CO)O)O

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InChI

InChI 1.03InChI=1S/C10H21NO4/c1-3-5-11(6-4-2)10(15)9(14)8(13)7-12/h8-9,12-14H,3-7H2,1-2H3/t8-,9-/m1/s1

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InChIKey

InChI 1.03JYHQCIGUBKFYNN-RKDXNWHRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R)-2,3,4-trihydroxy-N,N-dipropylbutanamide
OpenEye OEToolkits 1.6.1(2R,3R)-2,3,4-trihydroxy-N,N-dipropyl-butanamide

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PDB entries

Showing all 1 items

PDB-2wpb:
Crystal structure of the E192N mutant of E. Coli N-acetylneuraminic acid lyase in complex with pyruvate and the inhibitor (2R,3R)-2,3,4- trihydroxy-N,N-dipropylbutanamide in space group P21 crystal form I

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