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- ChemComp-8HO: 2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 8HO
NameName: 2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
Commentmedication, inhibitor*YM

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Chemical information

Composition
Formula: C19H16N2O5 / Number of atoms: 42 / Formula weight: 352.341 / Formal charge: 0
Others

5xye
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8HO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XYE
History
Create componentJul 11, 2017
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccccc3

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SMILES CANONICAL

CACTVS 3.385Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccccc3

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InChI

InChI 1.03InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)

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InChIKey

InChI 1.03YOZBGTLTNGAVFU-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-6kkb:
A novel agonist of THRb

PDB-6kke:
THRb mutation with a novel agonist

PDB-6knu:
THRb mutation with a novel agonist

PDB-6knv:
THRb mutation with a novel agonist

PDB-6knw:
THRb mutation with a novel agonist

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