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- ChemComp-K49: 6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: K49
NameName: 6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C23H25N7O3 / Number of atoms: 58 / Formula weight: 447.49 / Formal charge: 0
Others

5sjl

Type: non-polymer / PDB classification: HETAIN / Three letter code: K49 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJL
History
Create componentFeb 2, 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(Nc1cnccc1C(=O)NCC(C)(C)O)c1nc(ccc1Nc1cncnc1)C1CC1
CACTVS 3.385CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
OpenEye OEToolkits 2.0.7CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
OpenEye OEToolkits 2.0.7CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O

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InChI

InChI 1.03InChI=1S/C23H25N7O3/c1-23(2,33)12-27-21(31)16-7-8-24-11-19(16)30-22(32)20-18(28-15-9-25-13-26-10-15)6-5-17(29-20)14-3-4-14/h5-11,13-14,28,33H,3-4,12H2,1-2H3,(H,27,31)(H,30,32)

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InChIKey

InChI 1.03OPRLZCJBXDOIMR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sjl:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N(C(c1c(cncc1)NC(c2c(ccc(n2)C3CC3)Nc4cncnc4)=O)=O)CC(C)(O)C, micromolar IC50=0.002076

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