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- ChemComp-II5: 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: II5
NameName: 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C21H24N8O3 / Number of atoms: 56 / Formula weight: 436.467 / Formal charge: 0
Others

5sew

Type: non-polymer / PDB classification: HETAIN / Three letter code: II5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SEW
History
Create componentJan 25, 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 12.01COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)c1C(=O)NC
CACTVS 3.385CNC(=O)c1n(CCOC)ncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1n(CCOC)ncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1CCOC)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4

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InChI

InChI 1.03InChI=1S/C21H24N8O3/c1-22-21(31)19-17(11-25-29(19)7-8-32-2)28-20(30)18-16(26-14-9-23-12-24-10-14)6-5-15(27-18)13-3-4-13/h5-6,9-13,26H,3-4,7-8H2,1-2H3,(H,22,31)(H,28,30)

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InChIKey

InChI 1.03ZWUJHQATHVUVOH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.76-cyclopropyl-~{N}-[1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5sew:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(NC)=O)n(nc1)CCOC)NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O, micromolar IC50=0.000881

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