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- ChemComp-H2Q: (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: H2Q
NameName: (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-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: C20H23N3O6S / Number of atoms: 53 / Formula weight: 433.478 / Formal charge: 0
Others

6i4a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I4A
History
Create componentNov 9, 2018
Initial releaseDec 18, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C20H23N3O6S/c1-19(17(25)21-27,30(2,28)29)9-10-22-13-16-11-15(12-23(16)18(22)26)5-3-4-6-20(14-24)7-8-20/h11-12,24,27H,7-10,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1

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InChIKey

InChI 1.03ROJCZRUQKASCDT-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-6i4a:
Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)butanamide

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