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- ChemComp-A3R: Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol -

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Basic information

EntryDatabase: PDB chemical components / ID: A3R
NameName: Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol

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Chemical information

Composition
Formula: C15H24N6O11P2 / Number of atoms: 58 / Formula weight: 526.332 / Formal charge: 0
Others

6g2a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G2A
History
Create componentMar 23, 2018
Initial releaseNov 28, 2018
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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

CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O)CN4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4CC(CN4)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4C[C@@H](O)CN4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C[C@H](CN4)O)O)O)N

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InChI

InChI 1.03InChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1

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InChIKey

InChI 1.03PHEYQOBMMIEFLO-IBCGMDAMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},4~{R})-4-oxidanylpyrrolidin-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-6g2a:
Human [protein ADP-ribosylargenine] hydrolase ARH1 in complex with ADP-HPM

PDB-6hh5:
ADP-ribosylserine hydrolase ARH3 of Latimeria chalumnae in complex with ADP-HPM

PDB-6hh6:
Human poly(ADP-ribose) glycohydrolase in complex with ADP-HPM

PDB-6z72:
SARS-CoV-2 Macrodomain in complex with ADP-HPM

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