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- ChemComp-4GW: 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 4GW
NameName: 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)

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Chemical information

Composition
Formula: C14H16N2O13P2S / Number of atoms: 48 / Formula weight: 514.295 / Formal charge: 0
Others

3v0n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4GW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V0N
History
Create componentJan 13, 2012
Initial releaseJan 18, 2013
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=Cc3sc(C=1C(=O)NC(=O)N(C=1)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc3
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3sc(C=O)cc3
OpenEye OEToolkits 1.7.6c1cc(sc1C=O)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3sc(C=O)cc3
OpenEye OEToolkits 1.7.6c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C14H16N2O13P2S/c17-4-6-1-2-9(32-6)7-3-16(14(21)15-12(7)20)13-11(19)10(18)8(28-13)5-27-31(25,26)29-30(22,23)24/h1-4,8,10-11,13,18-19H,5H2,(H,25,26)(H,15,20,21)(H2,22,23,24)/t8-,10-,11-,13-/m1/s1

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InChIKey

InChI 1.03JAVHWQPALRUGBE-UORFTKCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R)-5-[5-(5-methanoylthiophen-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 3 items

PDB-3v0n:
Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (3GW and 4GW)

PDB-3v0o:
Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-GalNAc derived inhibitor (4GW) and H-antigen acceptor

PDB-3v0p:
Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-Gal derived inhibitor (4GW) and H-antigen acceptor

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