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- ChemComp-E1R: (2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: E1R
NameName: (2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid

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Chemical information

Composition
Formula: C13H17N2O9P / Number of atoms: 42 / Formula weight: 376.256 / Formal charge: 0
Others

6l0r

Type: non-polymer / PDB classification: HETAIN / Three letter code: E1R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L0R
History
Create componentOct 2, 2019
Initial releaseSep 23, 2020
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 3.385CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(COC(=O)C)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)OC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](COC(=O)C)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H17N2O9P/c1-7-12(17)10(9(3-14-7)5-24-25(20,21)22)4-15-11(13(18)19)6-23-8(2)16/h3-4,11,17H,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-4+/t11-/m0/s1

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InChIKey

InChI 1.03CDKXKQFHRCVQDP-WCFOZWBASA-N

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PDB entries

Showing all 1 items

PDB-6l0r:
Crystal Structure of the O-Phosphoserine Sulfhydrylase from Aeropyrum pernix Complexed with O-Acetylserine

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