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- ChemComp-3JS: (4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3JS
NameName: (4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide

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Chemical information

Composition
Formula: C23H28N4O5S / Number of atoms: 61 / Formula weight: 472.557 / Formal charge: 0
Others

4w9i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W9I
History
Create componentAug 28, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 10, 2014
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(N1CC(O)CC1C(=O)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4)C
CACTVS 3.385CC(=O)N1C[CH](O)C[CH]1C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C4CC(CN4C(=O)C)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1C[C@H](O)C[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H]4C[C@H](CN4C(=O)C)O)O

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InChI

InChI 1.03InChI=1S/C23H28N4O5S/c1-13-21(33-12-25-13)16-5-3-15(4-6-16)9-24-22(31)19-7-17(29)11-27(19)23(32)20-8-18(30)10-26(20)14(2)28/h3-6,12,17-20,29-30H,7-11H2,1-2H3,(H,24,31)/t17-,18-,19+,20+/m1/s1

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InChIKey

InChI 1.03CCBNFSALFGXMHG-ZRNYENFQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits 1.9.2(2S,4R)-1-[(2S,4R)-1-ethanoyl-4-oxidanyl-pyrrolidin-2-yl]carbonyl-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-4w9i:
pVHL:EloB:EloC in complex with (2S,4R)-1-((2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 10)

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