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- ChemComp-6Z7: 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-te... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Z7
NameName: 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium

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Chemical information

Composition
Formula: C23H24N3O3 / Number of atoms: 53 / Formula weight: 390.455 / Formal charge: 1
Others

4d2p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Z7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D2P
History
Create componentMay 13, 2014
Initial releaseOct 8, 2014
External linksUniChem / ChemSpider / PubChem / 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(c2ccc(Nc1cc(O)cc(OC)c1)cc2)Nc3ccc4c(c3)C[NH2+]CC4
CACTVS 3.385COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)O)Nc2ccc(cc2)C(=O)Nc3ccc4c(c3)C[NH2+]CC4

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SMILES CANONICAL

CACTVS 3.385COc1cc(O)cc(Nc2ccc(cc2)C(=O)Nc3ccc4CC[NH2+]Cc4c3)c1
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)O)Nc2ccc(cc2)C(=O)Nc3ccc4c(c3)C[NH2+]CC4

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InChI

InChI 1.03InChI=1S/C23H23N3O3/c1-29-22-12-20(11-21(27)13-22)25-18-5-3-16(4-6-18)23(28)26-19-7-2-15-8-9-24-14-17(15)10-19/h2-7,10-13,24-25,27H,8-9,14H2,1H3,(H,26,28)/p+1

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InChIKey

InChI 1.03IVDJYLJJRBVWIX-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.017-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium
OpenEye OEToolkits 1.7.64-[(3-methoxy-5-oxidanyl-phenyl)amino]-N-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4d2p:
Structure of MELK in complex with inhibitors

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