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- ChemComp-EM8: (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: EM8
NameName: (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid

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Chemical information

Composition
Formula: C20H17F3N2O4 / Number of atoms: 46 / Formula weight: 406.355 / Formal charge: 0
Others

6g5j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EM8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G5J
History
Create componentMar 29, 2018
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / 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 3.385C[CH](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O
OpenEye OEToolkits 2.0.6CC(CC(=O)O)c1cccc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O
OpenEye OEToolkits 2.0.6C[C@H](CC(=O)O)c1cccc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H17F3N2O4/c1-11(7-18(26)27)12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)19(24)28/h2-6,8-11H,7H2,1H3,(H2,24,28)(H,26,27)/t11-/m1/s1

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InChIKey

InChI 1.03OSJXLDOVNXZNHD-LLVKDONJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-6g5j:
Secreted phospholipase A2 type X in complex with ligand

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