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- ChemComp-JL2: 3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JL2
NameName: 3-[3-[2-[(3,4,5-trimethoxyphenyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propanenitrile

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Chemical information

Composition
Formula: C24H23N5O3 / Number of atoms: 55 / Formula weight: 429.471 / Formal charge: 0
Others

6qy9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JL2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QY9
History
Create componentMar 8, 2019
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4cccc(c4)CCC#N

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SMILES CANONICAL

CACTVS 3.385COc1cc(Nc2ncc3ccn(c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4cccc(c4)CCC#N

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InChI

InChI 1.03InChI=1S/C24H23N5O3/c1-30-20-13-18(14-21(31-2)22(20)32-3)27-24-26-15-17-9-11-29(23(17)28-24)19-8-4-6-16(12-19)7-5-10-25/h4,6,8-9,11-15H,5,7H2,1-3H3,(H,26,27,28)

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InChIKey

InChI 1.03KKVZKYOBQGDKIB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qy9:
Human CSNK2A2 bound to a Pyrrolo[2,3-d]pyrimidinyl inhibitor

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