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- ChemComp-4TV: 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TV
NameName: 8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one

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Chemical information

Composition
Formula: C23H24ClN5O / Number of atoms: 54 / Formula weight: 421.923 / Formal charge: 0
Others

5bnj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BNJ
History
Create componentMay 26, 2015
Initial releaseOct 14, 2015
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 12.01Cn5cc(c1ccc(cc1)c2c(c(cnc2)Cl)N4CCC3(C(NCC3)=O)CC4)cn5
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2ccc(cc2)c3cncc(c3N4CCC5(CCNC5=O)CC4)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2ccc(cc2)c3cncc(c3N4CCC5(CCNC5=O)CC4)Cl

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InChI

InChI 1.03InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)

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InChIKey

InChI 1.03LBFYQISQYCGDDW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one
OpenEye OEToolkits 1.9.28-[3-chloranyl-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

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PDB entries

Showing all 1 items

PDB-5bnj:
CDK8/CYCC IN COMPLEX WITH 8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyridin- 4-yl}-2,8-diaza-spiro[4.5]decan-1-one

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