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- ChemComp-6JT: (3R)-3-{3-[(1-benzofuran-3-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6JT
NameName: (3R)-3-{3-[(1-benzofuran-3-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-N-hydroxybutanamide

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Chemical information

Composition
Formula: C20H23N3O4 / Number of atoms: 50 / Formula weight: 369.414 / Formal charge: 0
Others

5jf4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6JT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JF4
History
Create componentApr 19, 2016
Other modificationMay 9, 2016
Other modificationMay 10, 2016
Initial releaseNov 30, 2016
External linksUniChem / ChemSpider / 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(c1nc(no1)Cc2c3c(oc2)cccc3)CC4CCCC4)=O)O
CACTVS 3.385ONC(=O)C[CH](CC1CCCC1)c2onc(Cc3coc4ccccc34)n2
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(co2)Cc3nc(on3)C(CC4CCCC4)CC(=O)NO

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SMILES CANONICAL

CACTVS 3.385ONC(=O)C[C@@H](CC1CCCC1)c2onc(Cc3coc4ccccc34)n2
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(co2)Cc3nc(on3)[C@H](CC4CCCC4)CC(=O)NO

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InChI

InChI 1.03InChI=1S/C20H23N3O4/c24-19(22-25)11-14(9-13-5-1-2-6-13)20-21-18(23-27-20)10-15-12-26-17-8-4-3-7-16(15)17/h3-4,7-8,12-14,25H,1-2,5-6,9-11H2,(H,22,24)/t14-/m1/s1

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InChIKey

InChI 1.03CCFPWVUEYLWVCR-CQSZACIVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5jf4:
Crystal structure of type 2 PDF from Streptococcus agalactiae in complex with inhibitor AT019

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