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- ChemComp-5GW: 5-phenyluridine 5'-(trihydrogen diphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 5GW
NameName: 5-phenyluridine 5'-(trihydrogen diphosphate)

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Chemical information

Composition
Formula: C15H18N2O12P2 / Number of atoms: 49 / Formula weight: 480.257 / Formal charge: 0
Others

3v0m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5GW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V0M
History
Create componentJan 4, 2012
Initial releaseJan 18, 2013
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(c1ccccc1)=C2)C(O)C3O
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)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)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)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)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/C15H18N2O12P2/c18-11-10(7-27-31(25,26)29-30(22,23)24)28-14(12(11)19)17-6-9(13(20)16-15(17)21)8-4-2-1-3-5-8/h1-6,10-12,14,18-19H,7H2,(H,25,26)(H,16,20,21)(H2,22,23,24)/t10-,11-,12-,14-/m1/s1

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InChIKey

InChI 1.03YEGUYIFHFHBENO-HKUMRIAESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3v0m:
Crystal structure of the Fucosylgalactoside alpha N-acetylgalactosaminyltransferase (GTA, cisAB mutant L266G, G268A) in complex with a novel UDP-Gal derived inhibitor (5GW) and H-antigen acceptor

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