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- ChemComp-7IH: N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IH
NameName: N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide

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Chemical information

Composition
Formula: C18H21N5O2 / Number of atoms: 46 / Formula weight: 339.392 / Formal charge: 0
Others

7rsj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7IH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RSJ
History
Create componentAug 12, 2021
Initial releaseNov 24, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01CC(C)C1CNC(=O)c2cc(nn12)c1ccnc(NC(=O)C2CC2)c1
CACTVS 3.385CC(C)[CH]1CNC(=O)c2cc(nn12)c3ccnc(NC(=O)C4CC4)c3
OpenEye OEToolkits 2.0.7CC(C)C1CNC(=O)c2n1nc(c2)c3ccnc(c3)NC(=O)C4CC4

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1CNC(=O)c2cc(nn12)c3ccnc(NC(=O)C4CC4)c3
OpenEye OEToolkits 2.0.7CC(C)[C@@H]1CNC(=O)c2n1nc(c2)c3ccnc(c3)NC(=O)C4CC4

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InChI

InChI 1.03InChI=1S/C18H21N5O2/c1-10(2)15-9-20-18(25)14-8-13(22-23(14)15)12-5-6-19-16(7-12)21-17(24)11-3-4-11/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,25)(H,19,21,24)/t15-/m0/s1

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InChIKey

InChI 1.03WBVXVMNKRUXMBF-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide
OpenEye OEToolkits 2.0.7~{N}-[4-[(7~{R})-4-oxidanylidene-7-propan-2-yl-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl]cyclopropanecarboxamide

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PDB entries

Showing all 1 items

PDB-7rsj:
Structure of the VPS34 kinase domain with compound 14

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