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- ChemComp-4EY: 1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4EY
NameName: 1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-5-methanethioyl-pyridine-3-carbothioic S-acid
Synonyms: Dithiodinicotinic acid mononucleotide

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Chemical information

Composition
Formula: C12H15NO8PS2 / Number of atoms: 39 / Formula weight: 396.353 / Formal charge: 0
Others

4yns
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YNS
History
Create componentMar 13, 2015
Modify synonymsApr 23, 2015
Initial releaseJul 15, 2015
Modify synonymsMar 1, 2021
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 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n]2cc(C=S)cc(c2)C(S)=O
OpenEye OEToolkits 1.9.2C1=C(C=[N](C=C1C=S)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)S

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n]2cc(C=S)cc(c2)C(S)=O
OpenEye OEToolkits 1.9.2C1=C(C=[N](C=C1C=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)S

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InChI

InChI 1.03InChI=1S/C12H15NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H,16,24)(H2,17,18,19)/t8-,9-,10-,11-/m1/s1

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InChIKey

InChI 1.03SIIRUQJRYPLHHN-GWOFURMSSA-N

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PDB entries

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PDB-9eif:
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