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- ChemComp-8BS: 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: 8BS
NameName: N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

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Chemical information

Composition
Formula: C18H24FN9O2 / Number of atoms: 54 / Formula weight: 417.441 / Formal charge: 0
Others

5ugc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8BS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UGC
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(CC)=O)C(CN1c3nc(Nc2cn(C)nc2OC)c4c(n3)n(cn4)C)F
CACTVS 3.385CCC(=O)N[CH]1CN(C[CH]1F)c2nc(Nc3cn(C)nc3OC)c4ncn(C)c4n2
OpenEye OEToolkits 2.0.6CCC(=O)NC1CN(CC1F)c2nc(c3c(n2)n(cn3)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)c4n2
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H]1CN(C[C@H]1F)c2nc(c3c(n2)n(cn3)C)Nc4cn(nc4OC)C

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InChI

InChI 1.03InChI=1S/C18H24FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h7,9-11H,5-6,8H2,1-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1

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InChIKey

InChI 1.03XWNKXCUQRQRAFF-GHMZBOCLSA-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-methyl-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-methyl-purin-2-yl]pyrrolidin-3-yl]propanamide

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PDB entries

Showing all 4 items

PDB-5ugc:
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-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

PDB-6z4d:
Crystal Structure of EGFR-T790M/V948R in Complex with Mavelertinib and EAI001

PDB-7jxi:
EGFR kinase (T790M/V948R) in complex with PF-06747775

PDB-7jxk:
EGFR kinase (T790M/V948R) in complex with PF-06747775 and JBJ-04-125-02

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