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- ChemComp-Q8L: Piclidenoson -

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Basic information

EntryDatabase: PDB chemical components / ID: Q8L
NameName: Piclidenoson

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Chemical information

Composition
Formula: C18H19IN6O4 / Number of atoms: 48 / Formula weight: 510.286 / Formal charge: 0
Others

8cxw

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CXW
History
Create componentJun 1, 2022
Modify nameJun 6, 2022
Initial releaseJan 11, 2023
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 12.01Ic1cccc(c1)CNc1ncnc2c1ncn2C1OC(C(O)C1O)C(=O)NC
CACTVS 3.385CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23
OpenEye OEToolkits 2.0.7CNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3NCc4cccc(c4)I)O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23
OpenEye OEToolkits 2.0.7CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3NCc4cccc(c4)I)O)O

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InChI

InChI 1.03InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1

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InChIKey

InChI 1.03HUJXGQILHAUCCV-MOROJQBDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{S},3~{S},4~{R},5~{R})-5-[6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

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PDB entries

Showing all 4 items

PDB-8cxw:
CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor piclidenoson (Compound 4)

PDB-8d22:
Crystal structure of Plasmodium falciparum GRP78-NBD in complex with Piclidenoson

PDB-8x16:
Cryo-EM structure of adenosine receptor A3AR bound to CF101

PDB-9ebi:
Human adenosine A3 receptor Gi complex (mini-Gsi chimera) bound to Piclidenoson (CF101, IB-MECA)

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