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- ChemComp-OPV: ~{N}-[(4~{S},5~{S})-2-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-3-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: OPV
NameName: ~{N}-[(4~{S},5~{S})-2-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-3-oxidanylidene-1,2-oxazolidin-4-yl]-2,3-bis(oxidanyl)benzamide

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Chemical information

Composition
Formula: C16H18N4O5 / Number of atoms: 43 / Formula weight: 346.338 / Formal charge: 0
Others

6h7f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OPV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H7F
History
Create componentJul 31, 2018
Initial releaseOct 10, 2018
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

CACTVS 3.385C[CH]1ON(CCc2c[nH]cn2)C(=O)[CH]1NC(=O)c3cccc(O)c3O
OpenEye OEToolkits 2.0.6CC1C(C(=O)N(O1)CCc2c[nH]cn2)NC(=O)c3cccc(c3O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c3cccc(O)c3O
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H](C(=O)N(O1)CCc2c[nH]cn2)NC(=O)c3cccc(c3O)O

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InChI

InChI 1.03InChI=1S/C16H18N4O5/c1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10/h2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23)/t9-,13-/m0/s1

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InChIKey

InChI 1.03YQXURFXJBIFMOA-ZANVPECISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[(4~{S},5~{S})-2-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-3-oxidanylidene-1,2-oxazolidin-4-yl]-2,3-bis(oxidanyl)benzamide

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PDB entries

Showing all 2 items

PDB-6h7f:
Crystal structure of BauA, the Ferric preacinetobactin receptor from Acinetobacter baumannii in complex with Fe3+-Preacinetobactin-acinetobactin

PDB-6mfl:
Structure of siderophore binding protein BauB bound to a complex between two molecules of acinetobactin and ferric iron.

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