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- ChemComp-6QS: [(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QS
NameName: [(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate

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Chemical information

Composition
Formula: C30H32N2O4 / Number of atoms: 68 / Formula weight: 484.586 / Formal charge: 0
Others

5k5e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K5E
History
Create componentMay 25, 2016
Other modificationJun 2, 2016
Initial releaseJul 27, 2016
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 3.385CCn1c2ccccc2c3cc(ccc13)[CH]4C(=C(C)NC5=C4C(=O)CCC5)C(=O)OC[CH]6CCCO6
OpenEye OEToolkits 2.0.5CCn1c2ccccc2c3c1ccc(c3)C4C5=C(CCCC5=O)NC(=C4C(=O)OCC6CCCO6)C

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SMILES CANONICAL

CACTVS 3.385CCn1c2ccccc2c3cc(ccc13)[C@H]4C(=C(C)NC5=C4C(=O)CCC5)C(=O)OC[C@H]6CCCO6
OpenEye OEToolkits 2.0.5CCn1c2ccccc2c3c1ccc(c3)[C@@H]4C5=C(CCCC5=O)NC(=C4C(=O)OC[C@H]6CCCO6)C

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InChI

InChI 1.03InChI=1S/C30H32N2O4/c1-3-32-24-11-5-4-9-21(24)22-16-19(13-14-25(22)32)28-27(30(34)36-17-20-8-7-15-35-20)18(2)31-23-10-6-12-26(33)29(23)28/h4-5,9,11,13-14,16,20,28,31H,3,6-8,10,12,15,17H2,1-2H3/t20-,28+/m1/s1

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InChIKey

InChI 1.03SHBFRAVLHSPWTB-NGOKVRLYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[(2~{R})-oxolan-2-yl]methyl (4~{R})-4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate

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PDB entries

Showing all 1 items

PDB-5k5e:
Discovery and Structure-Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening

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