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- ChemComp-6Z6: 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Z6
NameName: 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile

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Chemical information

Composition
Formula: C27H22N2O3 / Number of atoms: 54 / Formula weight: 422.475 / Formal charge: 0
Others

5llm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Z6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LLM
History
Create componentJul 28, 2016
Initial releaseApr 19, 2017
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 3.385COc1ccc(cc1)[CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5ccccc45)C#N
OpenEye OEToolkits 2.0.5COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cccc5)N)C#N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@@H]2C(=C(N)OC3=C2C(=O)C[C@H](C3)c4cccc5ccccc45)C#N
OpenEye OEToolkits 2.0.5COc1ccc(cc1)C2C(=C(OC3=C2C(=O)C[C@H](C3)c4cccc5c4cccc5)N)C#N

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InChI

InChI 1.03InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3/t18-,25?/m1/s1

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InChIKey

InChI 1.03YBMGNDPBARCLFT-YDONVPIESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(7~{S})-2-azanyl-4-(4-methoxyphenyl)-7-naphthalen-1-yl-5-oxidanylidene-4,6,7,8-tetrahydrochromene-3-carbonitrile

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