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- ChemComp-U0K: 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: U0K
NameName: 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-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-[[5-methyl-1-[(3~{R})-oxolan-3-yl]pyrazol-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: C21H27N9O / Number of atoms: 58 / Formula weight: 421.499 / Formal charge: 0
Others

7bk2

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BK2
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(Nc4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCCC5C)C#N)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@@H]5CCOC5)c4C)nc(N)c3c2C#N
OpenEye OEToolkits 2.0.7Cc1c(cnn1[C@@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N

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InChI

InChI 1.03InChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14-/m1/s1

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InChIKey

InChI 1.03QSDVZPULRUJSBC-TZMCWYRMSA-N

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PDB entries

Showing all 1 items

PDB-7bk2:
Crystal structure of CHK1-10pt-mutant complex with compound 44

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