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- ChemComp-WR6: [(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphory... -

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Basic information

EntryDatabase: PDB chemical components / ID: WR6
NameName: [(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate

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Chemical information

Composition
Formula: C40H79O10P / Number of atoms: 130 / Formula weight: 751.023 / Formal charge: 0
Others

8p1i

Type: non-polymer / PDB classification: HETAIN / Three letter code: WR6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P1I
History
Create componentMay 17, 2023
Initial releaseJan 17, 2024
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 3.385CCCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[C@H](O)CO
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O

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InChI

InChI 1.06InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38-/m1/s1

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InChIKey

InChI 1.06QVTMHGKJALUQCM-XPSQVAKYSA-N

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PDB entries

Showing all 2 items

PDB-8p1i:
Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution

PDB-8qzq:
Single particle cryo-EM co-structure of E. coli AcrB with bound BDM91531 inhibitor

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