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- ChemComp-V3L: 2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydroge... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: V3L
NameName: 2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)

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Chemical information

Composition
Formula: C15H23N5O14P2 / Number of atoms: 59 / Formula weight: 559.316 / Formal charge: 0
Others

3v3l

A

Type: RNA linking / PDB classification: ATOMN / Three letter code: V3L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V3L / Parent comp.: A
History
Create componentDec 21, 2011
Modify atom idMay 29, 2014
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=P(O)(O)OCC4OC(n1c2ncnc(N)c2nc1)C(OC3OC(C(O)C3O)COP(=O)(O)O)C4O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OC4C(C(C(O4)COP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[C@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(32-14)2-31-36(27,28)29)34-15-10(23)8(21)5(33-15)1-30-35(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

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InChIKey

InChI 1.03BHIWBSNWEZIHHL-KEOHHSTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-3v3l:
Crystal structure of human RNF146 WWE domain in complex with iso-ADPRibose

PDB-4n9y:
Crystal structure of mouse poly(ADP-ribose) glycohydrolase (PARG) catalytic domain mutant E748Q

PDB-4n9z:
Crystal structure of mouse poly(ADP-ribose) glycohydrolase (PARG) catalytic domain mutant E749Q

PDB-4qpl:
Crystal structure of RNF146(RING-WWE)/UbcH5a/iso-ADPr complex

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