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- ChemComp-9IL: 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9IL
NameName: 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

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Chemical information

Composition
Formula: C28H24N2O7 / Number of atoms: 61 / Formula weight: 500.499 / Formal charge: 0
Others

7wmj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9IL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WMJ
History
Create componentJan 18, 2022
Initial releaseMay 18, 2022
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 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C28H24N2O7/c1-15-11-18(24(33)17-7-5-4-6-8-17)12-16(2)26(15)37-19-9-10-20-21(13-19)28(36-3)30-23(25(20)34)27(35)29-14-22(31)32/h4-13,34H,14H2,1-3H3,(H,29,35)(H,31,32)

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InChIKey

InChI 1.03ZURHRNFVXRVJAN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wmj:
A novel chemical derivative(71) of THRB agonist

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