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- ChemComp-WCH: (2S,3S,4R,5R)-5-(6-amino-2-((E)-phenyldiazenyl)-9H-purin-9-yl)-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WCH
NameName: (2S,3S,4R,5R)-5-(6-amino-2-((E)-phenyldiazenyl)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide

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Chemical information

Composition
Formula: C18H20N8O4 / Number of atoms: 50 / Formula weight: 412.403 / Formal charge: 0
Others

8wdt

Type: non-polymer / PDB classification: HETAIN / Three letter code: WCH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8WDT
History
Create componentSep 26, 2023
Modify nameOct 11, 2023
Initial releaseJan 17, 2024
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

CACTVS 3.385CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23
OpenEye OEToolkits 2.0.7CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)N=Nc4ccccc4)O)O

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23
OpenEye OEToolkits 2.0.7CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)/N=N/c4ccccc4)O)O

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InChI

InChI 1.06InChI=1S/C18H20N8O4/c1-2-20-16(29)13-11(27)12(28)17(30-13)26-8-21-10-14(19)22-18(23-15(10)26)25-24-9-6-4-3-5-7-9/h3-8,11-13,17,27-28H,2H2,1H3,(H,20,29)(H2,19,22,23)/b25-24+/t11-,12+,13-,17+/m0/s1

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InChIKey

InChI 1.06TWQRPAGBMNXURX-APJVYBOUSA-N

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PDB entries

Showing all 1 items

PDB-8wdt:
Crystal structure of the human adenosine A2A receptor in complex with photoresponsive ligand photoNECA(blue)

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