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- ChemComp-JHI: (4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine -

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Basic information

EntryDatabase: PDB chemical components / ID: JHI
NameName: (4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine

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Chemical information

Composition
Formula: C12H15ClN4 / Number of atoms: 32 / Formula weight: 250.727 / Formal charge: 0
Others

5shl

Type: non-polymer / PDB classification: HETAIN / Three letter code: JHI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHL
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / 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

ACDLabs 12.01Cc1c(C)nc2c(cc(Cl)nn12)N1CCCC1
CACTVS 3.385Cc1nc2n(nc(Cl)cc2N3CCCC3)c1C
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)Cl)N3CCCC3)C

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SMILES CANONICAL

CACTVS 3.385Cc1nc2n(nc(Cl)cc2N3CCCC3)c1C
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)Cl)N3CCCC3)C

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InChI

InChI 1.03InChI=1S/C12H15ClN4/c1-8-9(2)17-12(14-8)10(7-11(13)15-17)16-5-3-4-6-16/h7H,3-6H2,1-2H3

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InChIKey

InChI 1.03UBRPLBRZNLYVJJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-2,3-dimethyl-8-(pyrrolidin-1-yl)imidazo[1,2-b]pyridazine
OpenEye OEToolkits 2.0.76-chloranyl-2,3-dimethyl-8-pyrrolidin-1-yl-imidazo[1,2-b]pyridazine

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PDB entries

Showing all 1 items

PDB-5shl:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn2c1nc(c2C)C)Cl)N3CCCC3, micromolar IC50=1.188091

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