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- ChemComp-2KX: (1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen ... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2KX
NameName: (1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate

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Chemical information

Composition
Formula: C20H25NO4 / Number of atoms: 50 / Formula weight: 343.417 / Formal charge: 0
Others

2m8q
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2KX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2M8Q
History
Create componentNov 22, 2013
Initial releaseJan 30, 2019
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 12.01O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O
CACTVS 3.385OC(=O)O[CH]1CCC[CH]1CCCCCc2nc3ccccc3cc2O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(c(n2)CCCCCC3CCCC3OC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)O[C@@H]1CCC[C@H]1CCCCCc2nc3ccccc3cc2O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cc(c(n2)CCCCC[C@@H]3CCC[C@H]3OC(=O)O)O

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InChI

InChI 1.03InChI=1S/C20H25NO4/c22-18-13-15-8-4-5-10-16(15)21-17(18)11-3-1-2-7-14-9-6-12-19(14)25-20(23)24/h4-5,8,10,13-14,19,22H,1-3,6-7,9,11-12H2,(H,23,24)/t14-,19-/m1/s1

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InChIKey

InChI 1.03AQEOOTCHYSSJGU-AUUYWEPGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
OpenEye OEToolkits 1.7.6[(1R,2R)-2-[5-(3-oxidanylquinolin-2-yl)pentyl]cyclopentyl] hydrogen carbonate

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