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- ChemComp-G9Q: 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: G9Q
NameName: 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid

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Chemical information

Composition
Formula: C23H25NO2 / Number of atoms: 51 / Formula weight: 347.45 / Formal charge: 0
Others

6hkr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HKR
History
Create componentSep 7, 2018
Initial releaseNov 28, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C

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InChI

InChI 1.03InChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26)

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InChIKey

InChI 1.03OCMSZODRCJAGHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-6hkr:
Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC271.

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