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- ChemComp-IOO: N7-(3,4-difluorobenzyl) guanosine 5'-monophosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: IOO
NameName: N7-(3,4-difluorobenzyl) guanosine 5'-monophosphate
Synonyms: [(2R,3S,4R,5R)-5-[2-azanyl-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-oxidanylidene-1H-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C17H19F2N5O8P / Number of atoms: 52 / Formula weight: 490.332 / Formal charge: 1
Others

7zeg

G

Type: L-RNA linking / PDB classification: ATOMN / Three letter code: IOO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZEG / Parent comp.: G
History
Create componentApr 4, 2022
Modify linking typeApr 5, 2022
Initial releaseApr 13, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)F)F

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(c[n+](Cc3ccc(F)c(F)c3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)F)F

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InChI

InChI 1.06InChI=1S/C17H18F2N5O8P/c18-8-2-1-7(3-9(8)19)4-23-6-24(14-11(23)15(27)22-17(20)21-14)16-13(26)12(25)10(32-16)5-31-33(28,29)30/h1-3,6,10,12-13,16,25-26H,4-5H2,(H4-,20,21,22,27,28,29,30)/p+1/t10-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.06BIHPVAUGYOUOAQ-XNIJJKJLSA-O

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PDB entries

Showing all 1 items

PDB-7zeg:
Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7GMP

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