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- ChemComp-Q4T: 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4T
NameName: 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid

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Chemical information

Composition
Formula: C26H22ClF3N2O4 / Number of atoms: 58 / Formula weight: 518.912 / Formal charge: 0
Others

6z10

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q4T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z10
History
Create componentMay 11, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[CH]4CCCNC4)c(Cl)cc3F
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)OC4CCCNC4

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SMILES CANONICAL

CACTVS 3.385OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)O[C@@H]4CCCNC4

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InChI

InChI 1.03InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1

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InChIKey

InChI 1.03MOOARNYDOKGVQG-MRXNPFEDSA-N

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PDB entries

Showing all 1 items

PDB-6z10:
Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist

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