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- ChemComp-JE3: (5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JE3
NameName: (5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one

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Chemical information

Composition
Formula: C14H14FN3O2 / Number of atoms: 34 / Formula weight: 275.278 / Formal charge: 0
Others

7ev3

Type: non-polymer / PDB classification: HETAIN / Three letter code: JE3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EV3
History
Create componentMay 21, 2021
Initial releaseFeb 16, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(F)c23
OpenEye OEToolkits 2.0.7CC(c1c[nH]c2c1c(ccc2)F)C3C(=O)N=C(O3)NC

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SMILES CANONICAL

CACTVS 3.385CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(F)c23
OpenEye OEToolkits 2.0.7C[C@H](c1c[nH]c2c1c(ccc2)F)[C@H]3C(=O)N=C(O3)NC

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InChI

InChI 1.03InChI=1S/C14H14FN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m1/s1

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InChIKey

InChI 1.03RPLLAXTXYOESKS-KRTXAFLBSA-N

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PDB entries

Showing all 1 items

PDB-7ev3:
Crystal structure of Mycobacterium tuberculosis tryptophanyl-tRNA synthetase complexed with Y-10 and ATP

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