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- ChemComp-E9R: (2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: E9R
NameName: (2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid

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Chemical information

Composition
Formula: C20H25N2O6 / Number of atoms: 53 / Formula weight: 389.422 / Formal charge: 1
Others

6lcs

Type: non-polymer / PDB classification: HETAIN / Three letter code: E9R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LCS
History
Create componentNov 26, 2019
Initial releaseNov 25, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385OCc1cc[n+](CCCC[CH](NC(=O)OCc2ccccc2)C(O)=O)cc1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC(CCCC[n+]2ccc(c(c2)O)CO)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OCc1cc[n+](CCCC[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N[C@@H](CCCC[n+]2ccc(c(c2)O)CO)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H24N2O6/c23-13-16-9-11-22(12-18(16)24)10-5-4-8-17(19(25)26)21-20(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,9,11-12,17,23H,4-5,8,10,13-14H2,(H2-,21,24,25,26,27)/p+1/t17-/m0/s1

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InChIKey

InChI 1.03MCKINXUETXTBTK-KRWDZBQOSA-O

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PDB entries

Showing all 1 items

PDB-6lcs:
Crystal structure of 73MuL9 Fv-clasp fragment in complex with GA-pyridine analogue

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