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- ChemComp-DV8: ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: DV8
NameName: ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide

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Chemical information

Composition
Formula: C21H26N4O2S3 / Number of atoms: 56 / Formula weight: 462.652 / Formal charge: 0
Others

6fmk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DV8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FMK
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(=S)NCc2ccc(cc2)c3scnc3C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=S)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(=S)NCc2ccc(cc2)c3scnc3C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=S)[C@@H]3C[C@H](CN3C(=S)[C@H](C)NC(=O)C)O

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InChI

InChI 1.03InChI=1S/C21H26N4O2S3/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 1.03NPFDMJWSPHYAKU-VHSSKADRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamothioyl]-4-oxidanyl-pyrrolidin-1-yl]-1-sulfanylidene-propan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6fmk:
pVHL:EloB:EloC in complex with N-((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamothioyl) pyrrolidin-1-yl)-1-thioxopropan-2-yl)acetamide (ligand 4)

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