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- ChemComp-9GC: 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3... -

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Basic information

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

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Chemical information

Composition
Formula: C26H22N2O6 / Number of atoms: 56 / Formula weight: 458.463 / Formal charge: 0
Others

7wlx

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9GC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WLX
History
Create componentJan 14, 2022
Initial releaseMay 18, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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(Oc3ccc(Cc4ccccc4)cc3)cc12
OpenEye OEToolkits 2.0.7COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc12
OpenEye OEToolkits 2.0.7COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc(cc3)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C26H22N2O6/c1-33-26-21-14-19(11-12-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-7-17(8-10-18)13-16-5-3-2-4-6-16/h2-12,14,31H,13,15H2,1H3,(H,27,32)(H,29,30)

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InChIKey

InChI 1.03DFTJBCOEWZOUPK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wlx:
A novel chemical derivative(53) of THRB agonist

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