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- ChemComp-B5S: 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenox... -

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Basic information

EntryDatabase: PDB chemical components / ID: B5S
NameName: 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium

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Chemical information

Composition
Formula: C23H26N3O4 / Number of atoms: 56 / Formula weight: 408.47 / Formal charge: 1
Others

4umq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B5S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4umq
History
Create componentMay 21, 2014
Initial releaseOct 8, 2014
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(Nc1ccccc1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3
CACTVS 3.385COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3

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SMILES CANONICAL

CACTVS 3.385COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3

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InChI

InChI 1.03InChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1

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InChIKey

InChI 1.03TUABKEMVLJKHPG-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.013-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
OpenEye OEToolkits 1.7.63-[5-[(3-methoxy-5-oxidanyl-phenyl)amino]-2-(phenylcarbamoyl)phenoxy]propylazanium

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PDB entries

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PDB-4umq:
Structure of MELK in complex with inhibitors

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