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- ChemComp-65C: CHIR99021 -

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Basic information

EntryDatabase: PDB chemical components / ID: 65C
NameName: chir99021
Synonyms: 6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
Commentinhibitor*YM

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Chemical information

Composition
Formula: C22H18Cl2N8 / Number of atoms: 50 / Formula weight: 465.338 / Formal charge: 0
Others

5hln

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 65C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HLN
History
Create componentJan 26, 2016
Initial releaseMay 25, 2016
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01c4nc(c2c(c1ccc(Cl)cc1Cl)nc(nc2)NCCNc3ccc(cn3)C#N)nc4C
CACTVS 3.385Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.4Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl
OpenEye OEToolkits 2.0.4Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N

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InChI

InChI 1.03InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)

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InChIKey

InChI 1.03AQGNHMOJWBZFQQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile
OpenEye OEToolkits 2.0.46-[2-[[4-(2,4-dichlorophenyl)-5-(4-methyl-1~{H}-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

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PDB entries

Showing all 2 items

PDB-5hln:
X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH CHIR99021

PDB-6b8j:
Co-structure of human glycogen synthase kinase beta with a selective (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine inhibitor

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