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- ChemComp-4GQ: N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4GQ
NameName: N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide

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Chemical information

Composition
Formula: C29H38Cl2N4O4 / Number of atoms: 77 / Formula weight: 577.542 / Formal charge: 0
Others

4ynd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4GQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YND
History
Create componentMar 17, 2015
Initial releaseMay 20, 2015
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 12.01c1c4c(c(cc1)C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl)=O)O)OCC(=O)N4
CACTVS 3.385O[CH](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34
OpenEye OEToolkits 1.9.2c1cc(c2c(c1)NC(=O)CO2)C(CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)Cl)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34
OpenEye OEToolkits 1.9.2c1cc(c2c(c1)NC(=O)CO2)[C@H](CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)Cl)O

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InChI

InChI 1.03InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1

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InChIKey

InChI 1.03WVRBXBROEPXZHF-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
OpenEye OEToolkits 1.9.2N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[(2R)-2-oxidanyl-2-(3-oxidanylidene-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide

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PDB entries

Showing all 1 items

PDB-4ynd:
The Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2

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