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- ChemComp-H2Z: (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: H2Z
NameName: (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide

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Chemical information

Composition
Formula: C25H30N4O6S / Number of atoms: 66 / Formula weight: 514.594 / Formal charge: 0
Others

6i49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H2Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I49
History
Create componentNov 9, 2018
Initial releaseDec 18, 2019
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[C](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C25H30N4O6S/c1-25(23(30)26-32,36(2,33)34)9-10-28-18-22-15-21(17-29(22)24(28)31)8-5-19-3-6-20(7-4-19)16-27-11-13-35-14-12-27/h3-4,6-7,15,17,32H,9-14,16,18H2,1-2H3,(H,26,30)/t25-/m1/s1

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InChIKey

InChI 1.03HKFPYIZPYVWIPB-RUZDIDTESA-N

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PDB entries

Showing all 1 items

PDB-6i49:
Structure of P. aeruginosa LpxC with compound 17a: (2R)-N-Hydroxy-2-methyl-2-(methylsulfonyl)-4(6((4(morpholinomethyl)phenyl)ethynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)yl)butanamide

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