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- ChemComp-KGO: N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: KGO
NameName: N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C19H21N9O3 / Number of atoms: 52 / Formula weight: 423.429 / Formal charge: 0
Others

5skk

Type: non-polymer / PDB classification: HETAIN / Three letter code: KGO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKK
History
Create componentFeb 3, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01CNC(=O)c1n(C)ncc1NC(=O)c1nc(cnc1Nc1cncnc1)C1CCOC1
CACTVS 3.385CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[CH]4CCOC4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CCOC3)Nc4cncnc4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[C@H]4CCOC4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)[C@H]3CCOC3)Nc4cncnc4

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InChI

InChI 1.03InChI=1S/C19H21N9O3/c1-20-19(30)16-14(8-24-28(16)2)27-18(29)15-17(25-12-5-21-10-22-6-12)23-7-13(26-15)11-3-4-31-9-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,30)(H,23,25)(H,27,29)

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InChIKey

InChI 1.03RSBKLGMFVRXKKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3~{R})-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5skk:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(cnn1C)NC(c2c(ncc(n2)[C@@H]3COCC3)Nc4cncnc4)=O)C(=O)NC, micromolar IC50=0.011972

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