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- ChemComp-H2H: (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}... -

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Basic information

EntryDatabase: PDB chemical components / ID: H2H
NameName: (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

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Chemical information

Composition
Formula: C19H22FN3O6S / Number of atoms: 52 / Formula weight: 439.458 / Formal charge: 0
Others

6i48

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H2H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I48
History
Create componentNov 9, 2018
Initial releaseDec 18, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

CACTVS 3.385COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
OpenEye OEToolkits 2.0.6CC(CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
OpenEye OEToolkits 2.0.6C[C@@](CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C19H22FN3O6S/c1-19(17(24)21-26,30(3,27)28)6-7-22-11-13-8-12(10-23(13)18(22)25)15-5-4-14(29-2)9-16(15)20/h4-5,8-10,26H,6-7,11H2,1-3H3,(H,21,24)/t19-/m1/s1

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InChIKey

InChI 1.03ICRQKLIZNPTHKX-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-6i48:
Structure of P. aeruginosa LpxC with compound 12: (2R)-4-(6-(2-Fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide

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