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- ChemComp-D5P: 5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: D5P
NameName: 5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine
Synonyms: 5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine

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Chemical information

Composition
Formula: C21H24N8S / Number of atoms: 54 / Formula weight: 420.534 / Formal charge: 0
Others

7qhl

Type: non-polymer / PDB classification: HETAIN / Three letter code: D5P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QHL
History
Create componentDec 14, 2021
Modify synonymsFeb 16, 2022
Initial releaseJul 6, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1
OpenEye OEToolkits 2.0.7c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN

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SMILES CANONICAL

CACTVS 3.385NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1
OpenEye OEToolkits 2.0.7c1cnn(c1)c2ccc(cc2)CNc3c4c(c(n[nH]4)C5CCC5)nc(n3)SCCN

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InChI

InChI 1.06InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26)

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InChIKey

InChI 1.06MJACTWDJXKRKAV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qhl:
Crystal structure of Cyclin-dependent kinase 2/cyclin A in complex with 3,5,7-Substituted pyrazolo[4,3-d]pyrimidine inhibitor 24

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