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- ChemComp-JHX: N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JHX
NameName: N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide

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Chemical information

Composition
Formula: C18H20ClN5O2 / Number of atoms: 46 / Formula weight: 373.837 / Formal charge: 0
Others

5shm

Type: non-polymer / PDB classification: HETAIN / Three letter code: JHX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SHM
History
Create componentFeb 1, 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 12.01COc1ncc(nc1C(=O)NC1CCN(C1)c1ncc(Cl)cc1)C1CC1
CACTVS 3.385COc1ncc(nc1C(=O)N[CH]2CCN(C2)c3ccc(Cl)cn3)C4CC4
OpenEye OEToolkits 2.0.7COc1c(nc(cn1)C2CC2)C(=O)NC3CCN(C3)c4ccc(cn4)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ncc(nc1C(=O)N[C@@H]2CCN(C2)c3ccc(Cl)cn3)C4CC4
OpenEye OEToolkits 2.0.7COc1c(nc(cn1)C2CC2)C(=O)N[C@@H]3CCN(C3)c4ccc(cn4)Cl

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InChI

InChI 1.03InChI=1S/C18H20ClN5O2/c1-26-18-16(23-14(9-21-18)11-2-3-11)17(25)22-13-6-7-24(10-13)15-5-4-12(19)8-20-15/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,22,25)

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InChIKey

InChI 1.03IZUDNYOYKVEQHC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[(3~{R})-1-(5-chloranylpyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxy-pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5shm:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH [C@@H]1(CN(CC1)c2ccc(Cl)cn2)NC(c3c(ncc(n3)C4CC4)OC)=O, micromolar IC50=0.086748

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