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- ChemComp-7JT: (3R)-3-{3-[(2H-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JT
NameName: (3R)-3-{3-[(2H-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-N-hydroxybutanamide

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Chemical information

Composition
Formula: C19H23N3O5 / Number of atoms: 50 / Formula weight: 373.403 / Formal charge: 0
Others

5jf5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JF5
History
Create componentMay 9, 2016
Other modificationMay 10, 2016
Initial releaseNov 30, 2016
External linksUniChem / ChemSpider / 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 12.01N(C(CC(c1onc(n1)Cc2cc3c(cc2)OCO3)CC4CCCC4)=O)O
CACTVS 3.385ONC(=O)C[CH](CC1CCCC1)c2onc(Cc3ccc4OCOc4c3)n2
OpenEye OEToolkits 2.0.4c1cc2c(cc1Cc3nc(on3)C(CC4CCCC4)CC(=O)NO)OCO2

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SMILES CANONICAL

CACTVS 3.385ONC(=O)C[C@@H](CC1CCCC1)c2onc(Cc3ccc4OCOc4c3)n2
OpenEye OEToolkits 2.0.4c1cc2c(cc1Cc3nc(on3)[C@H](CC4CCCC4)CC(=O)NO)OCO2

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InChI

InChI 1.03InChI=1S/C19H23N3O5/c23-18(21-24)10-14(7-12-3-1-2-4-12)19-20-17(22-27-19)9-13-5-6-15-16(8-13)26-11-25-15/h5-6,8,12,14,24H,1-4,7,9-11H2,(H,21,23)/t14-/m1/s1

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InChIKey

InChI 1.03XOZSWEYBEQSKBV-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-{3-[(2H-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-N-hydroxybutanamide
OpenEye OEToolkits 2.0.4(3~{R})-3-[3-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]-4-cyclopentyl-~{N}-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-5jf5:
Crystal structure of type 2 PDF from Streptococcus agalactiae in complex with inhibitor AT020

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