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- ChemComp-ABX: 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ABX
NameName: 5-[1-(acetylamino)-3-methylbutyl]-4-(methoxycarbonyl)proline

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Chemical information

Composition
Formula: C14H24N2O5 / Number of atoms: 45 / Formula weight: 300.351 / Formal charge: 0
Others

1xoe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ABX / Model coordinates PDB-ID: 1XOE
History
Create componentOct 18, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(NC(C1NC(C(=O)O)CC1C(=O)OC)CC(C)C)C
CACTVS 3.341COC(=O)[CH]1C[CH](N[CH]1[CH](CC(C)C)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C1C(CC(N1)C(=O)O)C(=O)OC)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341COC(=O)[C@@H]1C[C@@H](N[C@H]1[C@H](CC(C)C)NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)C(=O)OC)NC(=O)C

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InChI

InChI 1.03InChI=1S/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)/t9-,10+,11-,12-/m1/s1

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InChIKey

InChI 1.03OXAVBPLKPVSWSQ-WRWGMCAJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R,5R)-5-[(1S)-1-(acetylamino)-3-methylbutyl]-4-(methoxycarbonyl)-D-proline
OpenEye OEToolkits 1.5.0(2R,4R,5R)-5-[(1S)-1-acetamido-3-methyl-butyl]-4-methoxycarbonyl-pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1xoe:
N9 Tern influenza neuraminidase complexed with (2R,4R,5R)-5-(1-Acetylamino-3-methyl-butyl-pyrrolidine-2, 4-dicarobyxylic acid 4-methyl esterdase complexed with

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