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- ChemComp-9IT: 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy... -

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Basic information

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

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Chemical information

Composition
Formula: C29H26N2O7 / Number of atoms: 64 / Formula weight: 514.526 / Formal charge: 0
Others

7wmn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9IT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WMN
History
Create componentJan 18, 2022
Initial releaseMay 18, 2022
External linksUniChem / ChemSpider / ChEMBL / 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)c4cccc(C)c4)cc12
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C

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SMILES CANONICAL

CACTVS 3.385COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C

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InChI

InChI 1.03InChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33)

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InChIKey

InChI 1.03MXIPXHVKKFYVCB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wmn:
A novel chemical derivative(89) of THRB agonist

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