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- ChemComp-VBF: 3-[2-azanyl-6-[2-oxidanylidene-1-[[6-(2-oxidanylpropan-2-yl)pyrid... -

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Basic information

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

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Chemical information

Composition
Formula: C26H24N6O2 / Number of atoms: 58 / Formula weight: 452.508 / Formal charge: 0
Others

8jwy

Type: non-polymer / PDB classification: HETAIN / Three letter code: VBF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JWY
History
Create componentJul 14, 2023
Initial releaseAug 16, 2023
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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)C3=CC(=O)N(Cc4cccc(n4)C(C)(C)O)C=C3)C#N
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2cc(nc(n2)N)C3=CC(=O)N(C=C3)Cc4cccc(n4)C(C)(C)O)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1c(cccc1c2cc(nc(N)n2)C3=CC(=O)N(Cc4cccc(n4)C(C)(C)O)C=C3)C#N
OpenEye OEToolkits 2.0.7Cc1c(cccc1c2cc(nc(n2)N)C3=CC(=O)N(C=C3)Cc4cccc(n4)C(C)(C)O)C#N

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InChI

InChI 1.06InChI=1S/C26H24N6O2/c1-16-18(14-27)6-4-8-20(16)22-13-21(30-25(28)31-22)17-10-11-32(24(33)12-17)15-19-7-5-9-23(29-19)26(2,3)34/h4-13,34H,15H2,1-3H3,(H2,28,30,31)

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InChIKey

InChI 1.06LMPHIHXCTONPFG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8jwy:
Crystal structure of A2AR-T4L in complex with 2-118

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