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- ChemComp-UHC: ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butan... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: UHC
NameName: ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate

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Chemical information

Composition
Formula: C19H35N2O9PS / Number of atoms: 67 / Formula weight: 498.528 / Formal charge: 0
Others

8jfg

Type: non-polymer / PDB classification: HETAIN / Three letter code: UHC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JFG
History
Create componentJun 2, 2023
Initial releaseNov 15, 2023
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 3.385CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.06InChI=1S/C19H35N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h17,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t17-/m1/s1

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InChIKey

InChI 1.06HGKMRNVHDOTSFB-QGZVFWFLSA-N

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PDB entries

Showing all 3 items

PDB-8jfg:
Crystal structure of 3-oxoacyl-ACP reductase FabG in complex with NADP+ and 3-keto-octanoyl-ACP from Helicobacter pylori

PDB-8jfh:
Crystal structure of 3-oxoacyl-ACP reductase FabG in complex with NADP+ and 3-keto-octanoyl-ACP from Helicobacter pylori in an inactive form that priors the acyl substrate delivery

PDB-8jfi:
Crystal structure of 3-oxoacyl-ACP reductase FabG in complex with NADP+ and 3-keto-hexanoyl-ACP from Helicobacter pylori

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