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- ChemComp-GCQ: GEMCITABINE DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: GCQ
NameName: gemcitabine diphosphate
Synonyms: ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIFLUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN

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Chemical information

Composition
Formula: C9H13F2N3O10P2 / Number of atoms: 39 / Formula weight: 423.158 / Formal charge: 0
Others

2eud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GCQ / Model coordinates PDB-ID: 2EUD
History
Create componentNov 22, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(F)(F)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C2(F)F
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)(F)F

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)C2(F)F
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO[P@](=O)(O)OP(=O)(O)O)O)(F)F

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InChI

InChI 1.03InChI=1S/C9H13F2N3O10P2/c10-9(11)6(15)4(3-22-26(20,21)24-25(17,18)19)23-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H,20,21)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

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InChIKey

InChI 1.03FRQISCZGNNXEMD-QPPQHZFASA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-2',2'-difluorocytidine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.5.0[(2R,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4,4-difluoro-3-hydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2eud:
Structures of Yeast Ribonucleotide Reductase I complexed with Ligands and Subunit Peptides

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