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- ChemComp-ZGP: 5'-O-[(R)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZGP
NameName: 5'-O-[(R)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethyl)pyridin-4-yl]oxy}phosphoryl]guanosine

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Chemical information

Composition
Formula: C19H23N6O10PS / Number of atoms: 60 / Formula weight: 558.459 / Formal charge: 0
Others

3wvc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZGP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WVC
History
Create componentMay 23, 2014
Modify linking typeJun 25, 2014
Modify formulaJun 25, 2014
Modify nameJun 25, 2014
Initial releaseApr 29, 2015
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

ACDLabs 12.01O=C(S)Cc4nc(O)c(c(OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O)c4C)C
CACTVS 3.385Cc1c(O)nc(CC(S)=O)c(C)c1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 1.7.6Cc1c(nc(c(c1OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC(=O)S

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SMILES CANONICAL

CACTVS 3.385Cc1c(O)nc(CC(S)=O)c(C)c1O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 1.7.6Cc1c(nc(c(c1OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)C)O)CC(=O)S

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InChI

InChI 1.03InChI=1S/C19H23N6O10PS/c1-6-8(3-10(26)37)22-16(29)7(2)14(6)35-36(31,32)33-4-9-12(27)13(28)18(34-9)25-5-21-11-15(25)23-19(20)24-17(11)30/h5,9,12-13,18,27-28H,3-4H2,1-2H3,(H,22,29)(H,26,37)(H,31,32)(H3,20,23,24,30)/t9-,12-,13-,18-/m1/s1

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InChIKey

InChI 1.03JZNXQNYXQOKUIF-ACDAHVMNSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxo-2-sulfanylethyl)pyridin-4-yl]oxy}phosphoryl]guanosine
OpenEye OEToolkits 1.7.62-[4-[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3,5-dimethyl-6-oxidanyl-pyridin-2-yl]ethanethioic S-acid

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PDB entries

Showing all 1 items

PDB-3wvc:
Guanylylpyridinol (GP)-bound HcgF from Methanocaldococcus jannaschii

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