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- ChemComp-9T4: (4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9T4
NameName: (4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

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Chemical information

Composition
Formula: C21H18Cl2N2O3 / Number of atoms: 46 / Formula weight: 417.285 / Formal charge: 0
Others

8j20

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9T4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8J20
History
Create componentApr 19, 2023
Initial releaseJan 24, 2024
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1=C([CH](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl
OpenEye OEToolkits 2.0.7CC1=C(C(C2=C(N1)CCCC2=O)c3ccco3)C(=O)Nc4cc(ccc4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC1=C([C@H](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl
OpenEye OEToolkits 2.0.7CC1=C([C@@H](C2=C(N1)CCCC2=O)c3ccco3)C(=O)Nc4cc(ccc4Cl)Cl

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InChI

InChI 1.06InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)/t20-/m0/s1

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InChIKey

InChI 1.06GGTYQECCGLBHGS-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-8j20:
Cryo-EM structure of FFAR3 bound with valeric acid and AR420626

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