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- ChemComp-QD0: (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: QD0
NameName: (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C12H17N3O4 / Number of atoms: 36 / Formula weight: 267.281 / Formal charge: 0
Others

4bkt

Type: non-polymer / PDB classification: HETAIN / Three letter code: QD0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BKT
History
Create componentApr 29, 2013
Initial releaseNov 27, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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(N1C(C(=O)NC)CC(O)C1)Cc2onc(c2)C
CACTVS 3.385CNC(=O)[CH]1C[CH](O)CN1C(=O)Cc2onc(C)c2
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NC)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc2onc(C)c2
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NC)O

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InChI

InChI 1.03InChI=1S/C12H17N3O4/c1-7-3-9(19-14-7)5-11(17)15-6-8(16)4-10(15)12(18)13-2/h3,8,10,16H,4-6H2,1-2H3,(H,13,18)/t8-,10+/m1/s1

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InChIKey

InChI 1.03RKIBNEDMQYMQFM-SCZZXKLOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4bkt:
von Hippel Lindau protein:ElonginB:ElonginC complex, in complex with (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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