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- ChemComp-U0Q: 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: U0Q
NameName: 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Synonyms: 4-azanyl-7-methyl-2-[(1-methylpyrazol-4-yl)amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C17H21N9 / Number of atoms: 47 / Formula weight: 351.409 / Formal charge: 0
Others

7bjx

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BJX
History
Create componentJan 15, 2021
Modify synonymsMar 13, 2021
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / PubChem / 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(Nc4cnn(C)c4)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7CC1CCCN1c2c(c3c(nc(nc3n2C)Nc4cnn(c4)C)N)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7C[C@@H]1CCCN1c2c(c3c(nc(nc3n2C)Nc4cnn(c4)C)N)C#N

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InChI

InChI 1.03InChI=1S/C17H21N9/c1-10-5-4-6-26(10)16-12(7-18)13-14(19)22-17(23-15(13)25(16)3)21-11-8-20-24(2)9-11/h8-10H,4-6H2,1-3H3,(H3,19,21,22,23)/t10-/m1/s1

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InChIKey

InChI 1.03QQIQPTYOVZSTDB-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

PDB-7bjx:
Crystal structure of CHK1-10pt-mutant complex with compound 26

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