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- ChemComp-5Y8: 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5Y8
NameName: 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

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Chemical information

Composition
Formula: C21H23ClN6O / Number of atoms: 52 / Formula weight: 410.9 / Formal charge: 0
Others

5hbj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5Y8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HBJ
History
Create componentJan 5, 2016
Initial releaseFeb 3, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / Nikkaji / PubChem / 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 3.385Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4
OpenEye OEToolkits 2.0.4Cn1c2ccc(cc2cn1)c3cnc(c(c3N4CCC5(CCNC5=O)CC4)Cl)N

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SMILES CANONICAL

CACTVS 3.385Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4
OpenEye OEToolkits 2.0.4Cn1c2ccc(cc2cn1)c3cnc(c(c3N4CCC5(CCNC5=O)CC4)Cl)N

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InChI

InChI 1.03InChI=1S/C21H23ClN6O/c1-27-16-3-2-13(10-14(16)11-26-27)15-12-25-19(23)17(22)18(15)28-8-5-21(6-9-28)4-7-24-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,25)(H,24,29)

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InChIKey

InChI 1.03VPJXPDLMACOGIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.48-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

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PDB entries

Showing all 1 items

PDB-5hbj:
CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one

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