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- ChemComp-552: (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 552
NameName: (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one

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Chemical information

Composition
Formula: C19H17ClFN3O3 / Number of atoms: 44 / Formula weight: 389.808 / Formal charge: 0
Others

3ddu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 552 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DDU
History
Create componentJul 1, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04Fc1ccc(cc1)COC3=NC(Cl)=C2C=CC(N2C3=O)C(=O)N4CCCC4
CACTVS 3.341Fc1ccc(COC2=NC(=C3C=C[CH](N3C2=O)C(=O)N4CCCC4)Cl)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1COC2=NC(=C3C=CC(N3C2=O)C(=O)N4CCCC4)Cl)F

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC4)Cl)F

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InChI

InChI 1.03InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1

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InChIKey

InChI 1.03HPAFVLDARQIHPU-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
OpenEye OEToolkits 1.5.0(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-pyrrolidin-1-ylcarbonyl-6H-pyrrolo[5,1-f]pyrazin-4-one

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PDB entries

Showing all 1 items

PDB-3ddu:
Prolyl Oligopeptidase with GSK552

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