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- ChemComp-7O9: (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7O9
NameName: (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid

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Chemical information

Composition
Formula: C19H17F3N2O6 / Number of atoms: 47 / Formula weight: 426.343 / Formal charge: 0
Others

5mju

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7O9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MJU
History
Create componentDec 2, 2016
Initial releaseApr 19, 2017
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 3.385N[CH]([CH](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)COC(C(C(=O)O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H]([C@H](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H17F3N2O6/c20-19(21,22)12-6-4-11(5-7-12)16(25)24-13-3-1-2-10(8-13)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1

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InChIKey

InChI 1.03LPWONNPEPDHEAI-GJZGRUSLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid

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PDB entries

Showing all 3 items

PDB-5mju:
Structure of the thermostabilized EAAT1 cryst mutant in complex with the competititve inhibitor TFB-TBOA and the allosteric inhibitor UCPH101

PDB-6s3q:
Structure of human excitatory amino acid transporter 3 (EAAT3) in complex with TFB-TBOA

PDB-6x14:
Inward-facing state of the glutamate transporter homologue GltPh in complex with TFB-TBOA

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