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- ChemComp-F97: N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: F97
NameName: N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine

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Chemical information

Composition
Formula: C21H26F2N8 / Number of atoms: 57 / Formula weight: 428.482 / Formal charge: 0
Others

6cqf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F97 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CQF
History
Create componentMar 16, 2018
Initial releaseDec 19, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
CACTVS 3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[CH]5CCNC5)cc12
OpenEye OEToolkits 2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)C5CCNC5

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SMILES CANONICAL

CACTVS 3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[C@@H]5CCNC5)cc12
OpenEye OEToolkits 2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)[C@@H]5CCNC5

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InChI

InChI 1.03InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1

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InChIKey

InChI 1.03JKPAJCPZQIJPPS-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
OpenEye OEToolkits 2.0.6~{N}-[2-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-6-[(3~{R})-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-yl-pyrazolo[4,3-c]pyridin-6-amine

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PDB entries

Showing all 2 items

PDB-6cqf:
Crystal structure of HPK1 in complex an inhibitor G1858

PDB-7r9n:
Crystal structure of HPK1 in complex with GNE1858

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