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- ChemComp-TW2: 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: TW2
NameName: 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Synonyms: 4-azanyl-6-[(2-fluorophenyl)methylamino]-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C15H13FN6 / Number of atoms: 35 / Formula weight: 296.302 / Formal charge: 0
Others

7bjm

Type: non-polymer / PDB classification: HETAIN / Three letter code: TW2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BJM
History
Create componentJan 14, 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 3.385Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13
OpenEye OEToolkits 2.0.7Cn1c2c(c(c1NCc3ccccc3F)C#N)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.385Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13
OpenEye OEToolkits 2.0.7Cn1c2c(c(c1NCc3ccccc3F)C#N)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C15H13FN6/c1-22-14(19-7-9-4-2-3-5-11(9)16)10(6-17)12-13(18)20-8-21-15(12)22/h2-5,8,19H,7H2,1H3,(H2,18,20,21)

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InChIKey

InChI 1.03BJAJDULYKUREBF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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