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- ChemComp-YFA: (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: YFA
NameName: (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

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Chemical information

Composition
Formula: C31H28FN5O2S / Number of atoms: 68 / Formula weight: 553.65 / Formal charge: 0
Others

7ltx

Type: non-polymer / PDB classification: HETAIN / Three letter code: YFA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LTX
History
Create componentFeb 24, 2021
Initial releaseFeb 23, 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

ACDLabs 12.01C(C(N4C(c3c(c(c2ccc(C1CCN(C)CC1)cc2)ccc3N=C4)F)=O)c5ccccc5)(Nc6nccs6)=O
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([CH](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(C=N4)C(c5ccccc5)C(=O)Nc6nccs6

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([C@@H](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(C=N4)[C@H](c5ccccc5)C(=O)Nc6nccs6

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InChI

InChI 1.03InChI=1S/C31H28FN5O2S/c1-36-16-13-21(14-17-36)20-7-9-22(10-8-20)24-11-12-25-26(27(24)32)30(39)37(19-34-25)28(23-5-3-2-4-6-23)29(38)35-31-33-15-18-40-31/h2-12,15,18-19,21,28H,13-14,16-17H2,1H3,(H,33,35,38)/t28-/m1/s1

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InChIKey

InChI 1.03KNGPHZUBZOTRTG-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.7(2~{R})-2-[5-fluoranyl-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxidanylidene-quinazolin-3-yl]-2-phenyl-~{N}-(1,3-thiazol-2-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7ltx:
EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor

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