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- ChemComp-DV5: (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: DV5
NameName: (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C21H26N4O3S2 / Number of atoms: 56 / Formula weight: 446.586 / Formal charge: 0
Others

6fmj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DV5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FMJ
History
Create componentFeb 1, 2018
Initial releaseApr 11, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=S)C(C)NC(=O)C)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C21H26N4O3S2/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1

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InChIKey

InChI 1.03WHYNNQMYHZONCV-VHSSKADRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{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-6fmj:
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-Acetamidopropanethioyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl) benzyl)pyrrolidine-2-carboxamide (ligand 3)

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