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- ChemComp-QQJ: N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: QQJ
NameName: N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide

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Chemical information

Composition
Formula: C25H24FN5O2S / Number of atoms: 58 / Formula weight: 477.554 / Formal charge: 0
Others

6v6k

Type: non-polymer / PDB classification: HETAIN / Three letter code: QQJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V6K
History
Create componentDec 9, 2019
Initial releaseApr 22, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c1(ccc(cc1)c4c(c3cc(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)F
CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC

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InChI

InChI 1.03InChI=1S/C25H24FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h5-14H,4H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)

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InChIKey

InChI 1.03MALZDUNFVXBWQG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
OpenEye OEToolkits 2.0.7~{N}-[3-[[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]amino]-4-methoxy-phenyl]propanamide

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PDB entries

Showing all 2 items

PDB-6v6k:
EGFR(T790M/V948R) in complex with LN2057

PDB-6vhn:
Wild type EGFR in complex with LN2057

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