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- ChemComp-B43: 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: B43
NameName: 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane
Synonyms: 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C23H22N4O / Number of atoms: 50 / Formula weight: 370.447 / Formal charge: 0
Others

3gen

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B43 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GEN
History
Create componentFeb 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04n1c(c2c(nc1)n(cc2c4ccc(Oc3ccccc3)cc4)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5

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InChI

InChI 1.03InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)

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InChIKey

InChI 1.03FMETVQKSDIOGPX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.07-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[3,2-e]pyrimidin-4-amine

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PDB entries

Showing all 3 items

PDB-3gen:
The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound

PDB-3vry:
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane

PDB-4ih8:
Crystal structure of TgCDPK1 with inhibitor bound

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