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- ChemComp-8AM: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8AM
NameName: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

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Chemical information

Composition
Formula: C20H28FN9O2 / Number of atoms: 60 / Formula weight: 445.494 / Formal charge: 0
Others

5ug9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8AM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UG9
History
Create componentJan 17, 2017
Initial releaseMar 22, 2017
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 12.01C1C(NC(=O)CC)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C(C)C)F
CACTVS 3.385CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2
OpenEye OEToolkits 2.0.6CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C(C)C)c4n2
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C(C)C)Nc4cn(nc4OC)C

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InChI

InChI 1.03InChI=1S/C20H28FN9O2/c1-6-15(31)23-13-9-29(7-12(13)21)20-25-17(24-14-8-28(4)27-19(14)32-5)16-18(26-20)30(10-22-16)11(2)3/h8,10-13H,6-7,9H2,1-5H3,(H,23,31)(H,24,25,26)/t12-,13-/m1/s1

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InChIKey

InChI 1.03MJLFLAORJNTNDV-CHWSQXEVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
OpenEye OEToolkits 2.0.6~{N}-[(3~{R},4~{R})-4-fluoranyl-1-[6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-9-propan-2-yl-purin-2-yl]pyrrolidin-3-yl]propanamide

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PDB entries

Showing all 1 items

PDB-5ug9:
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

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