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- ChemComp-EMQ: 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifl... -

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Basic information

EntryDatabase: PDB chemical components / ID: EMQ
NameName: 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea

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Chemical information

Composition
Formula: C25H31F3N4O2 / Number of atoms: 65 / Formula weight: 476.534 / Formal charge: 0
Others

3l9h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L9H
History
Create componentJan 22, 2010
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

CACTVS 3.352CN(C)CCNC(=O)NC[CH]1CC[CH]2[CH](Nc3ccc(cc3[CH]2O1)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.0CN(C)CCNC(=O)NCC1CCC2C(Nc3ccc(cc3C2O1)C(F)(F)F)c4ccccc4

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SMILES CANONICAL

CACTVS 3.352CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.0CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4

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InChI

InChI 1.03InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1

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InChIKey

InChI 1.03MARIUIDCPUZLKZ-FUKQBSRTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.11-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-dimethylaminoethyl)urea

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PDB entries

Showing all 1 items

PDB-3l9h:
X-ray structure of mitotic kinesin-5 (KSP, KIF11, Eg5)in complex with the hexahydro-2H-pyrano[3,2-c]quinoline EMD 534085

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