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- ChemComp-U0N: 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U0N
NameName: 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Synonyms: 4-azanyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C18H23N9 / Number of atoms: 50 / Formula weight: 365.436 / Formal charge: 0
Others

7bk1

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BK1
History
Create componentJan 15, 2021
Modify synonymsMar 13, 2021
Initial releaseJul 7, 2021
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 3.385C[CH]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCCC4C)C#N)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCC[C@H]4C)C#N)N

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InChI

InChI 1.03InChI=1S/C18H23N9/c1-10-6-5-7-27(10)17-12(8-19)14-15(20)22-18(23-16(14)26(17)4)21-13-9-25(3)24-11(13)2/h9-10H,5-7H2,1-4H3,(H3,20,21,22,23)/t10-/m1/s1

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InChIKey

InChI 1.03HZCHVYOFMPDLIU-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

PDB-7bk1:
Crystal structure of CHK1-10pt-mutant complex with compound 32

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