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- ChemComp-798: {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 798
NameName: {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

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Chemical information

Composition
Formula: C22H21NO2S / Number of atoms: 47 / Formula weight: 363.473 / Formal charge: 0
Others

3fun

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 798 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FUN
History
Create componentJan 20, 2009
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 10.04O=C(c2ccc(c1ccsc1)cc2)c4ccc(OCC3NCCC3)cc4
CACTVS 3.341O=C(c1ccc(OC[CH]2CCCN2)cc1)c3ccc(cc3)c4cscc4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OCC4CCCN4

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SMILES CANONICAL

CACTVS 3.341O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccsc2)C(=O)c3ccc(cc3)OC[C@H]4CCCN4

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InChI

InChI 1.03InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1

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InChIKey

InChI 1.03VUWFJUJWAWMRQN-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
OpenEye OEToolkits 1.5.0[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]-(4-thiophen-3-ylphenyl)methanone

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PDB entries

Showing all 1 items

PDB-3fun:
Leukotriene A4 hydrolase in complex with {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

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