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- ChemComp-RCK: ~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RCK
NameName: ~{N}-[(2-fluorophenyl)methyl]-6-(morpholin-4-ylmethylsulfanyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C25H27FN6OS / Number of atoms: 61 / Formula weight: 478.585 / Formal charge: 0
Others

7ah3

Type: non-polymer / PDB classification: HETAIN / Three letter code: RCK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AH3
History
Create componentSep 24, 2020
Initial releaseOct 6, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCn2c3c(cn2)c(nc(n3)SCN4CCOCC4)NCc5ccccc5F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1CNc2nc(SCN3CCOCC3)nc4n(CCc5ccccc5)ncc24
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCn2c3c(cn2)c(nc(n3)SCN4CCOCC4)NCc5ccccc5F

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InChI

InChI 1.03InChI=1S/C25H27FN6OS/c26-22-9-5-4-8-20(22)16-27-23-21-17-28-32(11-10-19-6-2-1-3-7-19)24(21)30-25(29-23)34-18-31-12-14-33-15-13-31/h1-9,17H,10-16,18H2,(H,27,29,30)

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InChIKey

InChI 1.03VXDFUYOZJBQCMJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ah3:
Kinase domain of cSrc in complex with a pyrazolopyrimidine

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