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- ChemComp-QP1: N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imid... -

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Basic information

EntryDatabase: PDB chemical components / ID: QP1
NameName: N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide

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Chemical information

Composition
Formula: C27H28FN5O3S / Number of atoms: 65 / Formula weight: 521.606 / Formal charge: 0
Others

6v66

Type: non-polymer / PDB classification: HETAIN / Three letter code: QP1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V66
History
Create componentDec 5, 2019
Initial releaseApr 22, 2020
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 12.01c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)

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InChIKey

InChI 1.03ROSRKSKXAAIZOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-6v66:
EGFR(T790M/V948R) in complex with LN2899

PDB-6vhp:
Wild type EGFR in complex with LN2899

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