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- ChemComp-ENJ: (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sul... -

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Basic information

EntryDatabase: PDB chemical components / ID: ENJ
NameName: (4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid

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Chemical information

Composition
Formula: C12H16NO11PS3 / Number of atoms: 44 / Formula weight: 477.424 / Formal charge: 0
Others

6c1w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ENJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C1W
History
Create componentJan 23, 2018
Initial releaseMar 14, 2018
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

ACDLabs 12.01O=C(C1=CN(C=C(C=S)C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=S)[CH](C(=C2)C(S)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C1=C(C(C(=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)O)C=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)N2C=C(C=S)[C@H](C(=C2)C(S)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.6C1=C([C@H](C(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)S)S(=O)(=O)O)C=S

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InChI

InChI 1.03InChI=1S/C12H16NO11PS3/c14-8-7(3-23-25(17,18)19)24-11(9(8)15)13-1-5(4-26)10(28(20,21)22)6(2-13)12(16)27/h1-2,4,7-11,14-15H,3H2,(H,16,27)(H2,17,18,19)(H,20,21,22)/t7-,8-,9-,10-,11-/m1/s1

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InChIKey

InChI 1.03FKDLUCDJXJAWIJ-ISUQUUIWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
OpenEye OEToolkits 2.0.6(4~{S})-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-5-methanethioyl-4-sulfo-4~{H}-pyridine-3-carbothioic S-acid

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PDB entries

Showing all 3 items

PDB-6c1w:
A tethered niacin-derived pincer complex with a nickel-carbon or sulfite-carbon bond in lactate racemase

PDB-8ezf:
A tethered niacin-derived pincer complex with a nickel-carbon or sulfite-carbon bond in lactate racemase R98A/R100A variant

PDB-8ezh:
A tethered niacin-derived pincer complex with a nickel-carbon bond in lactate racemase R98A/R100A variant modeled with sulfite-NPN adduct

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