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- ChemComp-JL6: 6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: JL6
NameName: 6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C22H23N7O / Number of atoms: 53 / Formula weight: 401.464 / Formal charge: 0
Others

5si2

Type: non-polymer / PDB classification: HETAIN / Three letter code: JL6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SI2
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 12.01O=C(NC1CCN(C1)c1ncccc1)c1nc(ccc1Nc1cncnc1)C1CC1
CACTVS 3.385O=C(N[CH]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CCC(C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

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SMILES CANONICAL

CACTVS 3.385O=C(N[C@@H]1CCN(C1)c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CC[C@H](C2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

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InChI

InChI 1.03InChI=1S/C22H23N7O/c30-22(27-16-8-10-29(13-16)20-3-1-2-9-25-20)21-19(26-17-11-23-14-24-12-17)7-6-18(28-21)15-4-5-15/h1-3,6-7,9,11-12,14-16,26H,4-5,8,10,13H2,(H,27,30)/t16-/m1/s1

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InChIKey

InChI 1.03MBCVUFONUVANNW-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.76-cyclopropyl-~{N}-[(3~{R})-1-pyridin-2-ylpyrrolidin-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5si2:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(N[C@H]4CN(CC4)c5ccccn5)=O, micromolar IC50=0.007466

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