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- ChemComp-9II: 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9II
NameName: 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid

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Chemical information

Composition
Formula: C25H20N2O6 / Number of atoms: 53 / Formula weight: 444.436 / Formal charge: 0
Others

7wmh

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9II / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WMH
History
Create componentJan 18, 2022
Initial releaseMay 18, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12
OpenEye OEToolkits 2.0.7COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12
OpenEye OEToolkits 2.0.7COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C25H20N2O6/c1-32-25-20-13-18(33-17-9-7-16(8-10-17)15-5-3-2-4-6-15)11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29)

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InChIKey

InChI 1.03ORXLENKYLYVGFT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wmh:
A novel chemical derivative(56) of THRB agonist

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