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- ChemComp-EXH: (2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: EXH
NameName: (2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C24H31FN4O4S / Number of atoms: 65 / Formula weight: 490.591 / Formal charge: 0
Others

6gfy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EXH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GFY
History
Create componentMay 3, 2018
Initial releaseJul 11, 2018
External linksUniChem / ChemSpider / 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 3.385CC(=O)N[CH](C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(=O)C(C(C)(C)C)NC(=O)C)O)F

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@H]([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F

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InChI

InChI 1.03InChI=1S/C24H31FN4O4S/c1-13-20(34-12-27-13)16-8-6-15(7-9-16)10-26-22(32)19-18(25)17(31)11-29(19)23(33)21(24(3,4)5)28-14(2)30/h6-9,12,17-19,21,31H,10-11H2,1-5H3,(H,26,32)(H,28,30)/t17-,18-,19-,21+/m0/s1

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InChIKey

InChI 1.03MNNVXLLCYGGFOQ-VNYTWHDVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6gfy:
pVHL:EloB:EloC in complex with modified VH032 containing (3R,4S)-3-fluoro-4-hydroxyproline (ligand 14a)

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