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- ChemComp-IK0: (4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IK0
NameName: (4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide

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Chemical information

Composition
Formula: C19H26N8O / Number of atoms: 54 / Formula weight: 382.463 / Formal charge: 0
Others

5sfb

Type: non-polymer / PDB classification: HETAIN / Three letter code: IK0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFB
History
Create componentJan 26, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / 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 12.01Cn1nc(nc1CCc1cc(C(=O)NC)c2nc(C)c(C)n2n1)N1CCCC1
CACTVS 3.385CNC(=O)c1cc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)C(=O)NC)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(CCc2nc(nn2C)N3CCCC3)nn4c(C)c(C)nc14
OpenEye OEToolkits 2.0.7Cc1c(n2c(n1)c(cc(n2)CCc3nc(nn3C)N4CCCC4)C(=O)NC)C

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InChI

InChI 1.03InChI=1S/C19H26N8O/c1-12-13(2)27-17(21-12)15(18(28)20-3)11-14(23-27)7-8-16-22-19(24-25(16)4)26-9-5-6-10-26/h11H,5-10H2,1-4H3,(H,20,28)

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InChIKey

InChI 1.03QVYSNYAVPXYRGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-N,2,3-trimethyl-6-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}imidazo[1,2-b]pyridazine-8-carboxamide
OpenEye OEToolkits 2.0.7~{N},2,3-trimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-b]pyridazine-8-carboxamide

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PDB entries

Showing all 1 items

PDB-5sfb:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn2c1nc(c2C)C)CCc3nc(nn3C)N4CCCC4)C(NC)=O, micromolar IC50=0.0021475

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