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- ChemComp-3JG: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3JG
NameName: (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide

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Chemical information

Composition
Formula: C21H27N3O4 / Number of atoms: 55 / Formula weight: 385.457 / Formal charge: 0
Others

4w9c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W9C
History
Create componentAug 27, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 10, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C
CACTVS 3.385CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3
OpenEye OEToolkits 1.9.2CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3
OpenEye OEToolkits 1.9.2CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O

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InChI

InChI 1.03InChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1

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InChIKey

InChI 1.03AWAYHHGNFTVEIB-SJORKVTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits 1.9.2(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4w9c:
pVHL:EloB:EloC in complex with (2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(oxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 2)

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