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- ChemComp-JCP: 6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: JCP
NameName: 6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C20H19N7O2 / Number of atoms: 48 / Formula weight: 389.411 / Formal charge: 0
Others

5shd

Type: non-polymer / PDB classification: HETAIN / Three letter code: JCP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHD
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)NC)c1nc(ccc1Nc1cncnc1)C1CC1
CACTVS 3.385CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
OpenEye OEToolkits 2.0.7CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H19N7O2/c1-21-19(28)14-6-7-22-10-17(14)27-20(29)18-16(25-13-8-23-11-24-9-13)5-4-15(26-18)12-2-3-12/h4-12,25H,2-3H2,1H3,(H,21,28)(H,27,29)

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InChIKey

InChI 1.03QJUBZPIVEQSLKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5shd:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(ccc(n1)C2CC2)Nc3cncnc3)C(Nc4c(ccnc4)C(=O)NC)=O, micromolar IC50=0.01369

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