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- ChemComp-U30: 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U30
NameName: 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile

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Chemical information

Composition
Formula: C23H22N8O / Number of atoms: 54 / Formula weight: 426.474 / Formal charge: 0
Others

8c9w

Type: non-polymer / PDB classification: HETAIN / Three letter code: U30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C9W
History
Create componentJan 23, 2023
Initial releaseMay 31, 2023
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / SureChEMBL / 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 3.385Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N

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InChI

InChI 1.06InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)

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InChIKey

InChI 1.06BUXIAWLTBSXYSW-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-8c9w:
Crystal structure of the adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with Etrumadenant at the orthosteric pocket

PDB-8cic:
Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with clinical candidate Etrumadenant

PDB-8jwz:
Crystal structure of A2AR-T4L in complex with AB928

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