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- ChemComp-9YX: (2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9YX
NameName: (2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid

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Chemical information

Composition
Formula: C11H15N2O7PS / Number of atoms: 37 / Formula weight: 350.285 / Formal charge: 0
Others

7xek

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9YX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XEK
History
Create componentApr 17, 2022
Initial releaseApr 5, 2023
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385Cc1ncc(CO[P](O)(O)=O)c([CH]2N[CH](CS2)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C2NC(CS2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c([C@H]2N[C@H](CS2)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)[C@H]2N[C@H](CS2)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H15N2O7PS/c1-5-9(14)8(10-13-7(4-22-10)11(15)16)6(2-12-5)3-20-21(17,18)19/h2,7,10,13-14H,3-4H2,1H3,(H,15,16)(H2,17,18,19)/t7-,10+/m1/s1

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InChIKey

InChI 1.03CXFXHBNEDOKOBZ-XCBNKYQSSA-N

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PDB entries

Showing all 2 items

PDB-7xek:
SufS with D-cysteine for 30 min

PDB-7xeq:
NifS with D-cysteine

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