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- ChemComp-KY9: (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[... -

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Basic information

EntryDatabase: PDB chemical components / ID: KY9
NameName: (2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide

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Chemical information

Composition
Formula: C35H33F3N6O3S / Number of atoms: 81 / Formula weight: 674.735 / Formal charge: 0
Others

8a2a

Type: non-polymer / PDB classification: HETAIN / Three letter code: KY9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A2A
History
Create componentJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 19, 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

CACTVS 3.385OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[CH](C(=O)Nc5sccn5)c6ncn7CCCc67
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)C(c5c6n(cn5)CCC6)C(=O)Nc7nccs7

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SMILES CANONICAL

CACTVS 3.385OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[C@@H](C(=O)Nc5sccn5)c6ncn7CCCc67
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)[C@H](c5c6n(cn5)CCC6)C(=O)Nc7nccs7

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InChI

InChI 1.06InChI=1S/C35H33F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/t31-/m1/s1

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InChIKey

InChI 1.06PPUARJAODGRSLP-WJOKGBTCSA-N

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PDB entries

Showing all 3 items

PDB-8a27:
EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide

PDB-8a2a:
EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2)

PDB-8a2b:
EGFR kinase domain (L858R/V948R) in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide

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