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- ChemComp-3LV: 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dipropylamino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LV
NameName: 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dipropylamino)methyl]benzoic acid

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Chemical information

Composition
Formula: C20H30N2O5 / Number of atoms: 57 / Formula weight: 378.463 / Formal charge: 0
Others

3lvi
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LVI
History
Create componentFeb 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

CACTVS 3.352CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O
OpenEye OEToolkits 1.7.0CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O

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SMILES CANONICAL

CACTVS 3.352CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(O)=O
OpenEye OEToolkits 1.7.0CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H30N2O5/c1-3-9-21(10-4-2)12-16-11-15(19(26)27)5-6-17(16)22-18(25)7-8-20(22,13-23)14-24/h5-6,11,23-24H,3-4,7-10,12-14H2,1-2H3,(H,26,27)

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InChIKey

InChI 1.03IYODICUSAICAQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-[(dipropylamino)methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4dgr:
Influenza Subtype 9 Neuraminidase Benzoic Acid Inhibitor Complex

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