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- ChemComp-IL9: 6-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: IL9
NameName: 6-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C21H25N9O3 / Number of atoms: 58 / Formula weight: 451.482 / Formal charge: 0
Others

5sfl

Type: non-polymer / PDB classification: HETAIN / Three letter code: IL9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFL
History
Create componentJan 26, 2022
Initial releaseOct 12, 2022
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 12.01O=C(Nc1cnn(C)c1C(=O)NCC(C)(C)O)c1nc(cnc1Nc1cncnc1)C1CC1
CACTVS 3.385Cn1ncc(NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4)c1C(=O)NCC(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)(CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4)O

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4)c1C(=O)NCC(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)(CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4)O

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InChI

InChI 1.03InChI=1S/C21H25N9O3/c1-21(2,33)10-25-20(32)17-15(9-26-30(17)3)29-19(31)16-18(27-13-6-22-11-23-7-13)24-8-14(28-16)12-4-5-12/h6-9,11-12,33H,4-5,10H2,1-3H3,(H,24,27)(H,25,32)(H,29,31)

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InChIKey

InChI 1.03FCCVUUNSJVFWLU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-cyclopropyl-N-{5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.76-cyclopropyl-~{N}-[1-methyl-5-[(2-methyl-2-oxidanyl-propyl)carbamoyl]pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5sfl:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ncc(cn1)Nc3ncc(C2CC2)nc3C(=O)Nc4c(C(NCC(C)(O)C)=O)n(nc4)C, micromolar IC50=0.0032582

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