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- ChemComp-V0N: 2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0N
NameName: 2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide

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Chemical information

Composition
Formula: C17H25FN2O4 / Number of atoms: 49 / Formula weight: 340.39 / Formal charge: 0
Others

5abg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V0N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ABG
History
Create componentAug 6, 2015
Initial releaseNov 18, 2015
External linksUniChem / ChemSpider / Nikkaji / 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 3.385CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2ccc(F)cc2
OpenEye OEToolkits 1.7.6CNC(=O)CC1C(C(C(N1CCCc2ccc(cc2)F)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2ccc(F)cc2
OpenEye OEToolkits 1.7.6CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2ccc(cc2)F)CO)O)O

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InChI

InChI 1.03InChI=1S/C17H25FN2O4/c1-19-15(22)9-13-16(23)17(24)14(10-21)20(13)8-2-3-11-4-6-12(18)7-5-11/h4-7,13-14,16-17,21,23-24H,2-3,8-10H2,1H3,(H,19,22)/t13-,14-,16+,17-/m1/s1

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InChIKey

InChI 1.03IVSNKOONVYNOFH-TXCZRRACSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide

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PDB entries

Showing all 1 items

PDB-5abg:
Structure of GH84 with ligand

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