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- ChemComp-H8I: [2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: H8I
NameName: [2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone

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Chemical information

Composition
Formula: C21H16Cl2N2O2 / Number of atoms: 43 / Formula weight: 399.27 / Formal charge: 0
Others

7xtq

Type: non-polymer / PDB classification: HETAIN / Three letter code: H8I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XTQ
History
Create componentMay 20, 2022
Initial releaseJul 6, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4ccccc34)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H16Cl2N2O2/c22-15-9-10-17(23)19(13-15)27-20-16(7-3-11-24-20)21(26)25-12-4-6-14-5-1-2-8-18(14)25/h1-3,5,7-11,13H,4,6,12H2

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InChIKey

InChI 1.03AUSHPRSBIDTALC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xtq:
Cryo-EM structure of the R399-bound GPBAR-Gs complex

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