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- ChemComp-L8B: (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL... -

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Basic information

EntryDatabase: PDB chemical components / ID: L8B
NameName: (4R)-4-hydroxy-1-[(3-methylisoxazol-5-yl)acetyl]-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide

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Chemical information

Composition
Formula: C21H22N4O5 / Number of atoms: 52 / Formula weight: 410.423 / Formal charge: 0
Others

3zrc

Type: non-polymer / PDB classification: HETAIN / Three letter code: L8B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZRC
History
Create componentJun 15, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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(N3C(C(=O)NCc2ccc(c1ocnc1)cc2)CC(O)C3)Cc4onc(c4)C
CACTVS 3.385Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4ocnc4)on1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4cnco4)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4ocnc4)on1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4cnco4)O

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InChI

InChI 1.03InChI=1S/C21H22N4O5/c1-13-6-17(30-24-13)8-20(27)25-11-16(26)7-18(25)21(28)23-9-14-2-4-15(5-3-14)19-10-22-12-29-19/h2-6,10,12,16,18,26H,7-9,11H2,1H3,(H,23,28)/t16-,18+/m1/s1

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InChIKey

InChI 1.03HFCLIEBJTGJKSV-AEFFLSMTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits 1.9.2(2S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-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-3zrc:
pVHL54-213-EloB-EloC complex (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE bound

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