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- ChemComp-VNS: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl... -

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Basic information

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

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Chemical information

Composition
Formula: C31H29FN4O3S / Number of atoms: 69 / Formula weight: 556.65 / Formal charge: 0
Others

7jxq

Type: non-polymer / PDB classification: HETAIN / Three letter code: VNS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JXQ
History
Create componentAug 31, 2020
Initial releaseSep 8, 2021
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 12.01O=C(Nc1nccs1)C(c2cc(F)ccc2O)N6C(c3c(ccc(c3)c4ccc(cc4)C5CCN(C)CC5)C6)=O
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([CH](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cc(ccc5O)F)C(=O)Nc6nccs6

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cc(ccc5O)F)C(=O)Nc6nccs6

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InChI

InChI 1.03InChI=1S/C31H29FN4O3S/c1-35-13-10-21(11-14-35)19-2-4-20(5-3-19)22-6-7-23-18-36(30(39)25(23)16-22)28(26-17-24(32)8-9-27(26)37)29(38)34-31-33-12-15-40-31/h2-9,12,15-17,21,28,37H,10-11,13-14,18H2,1H3,(H,33,34,38)/t28-/m1/s1

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InChIKey

InChI 1.03SYTVDTWRIZNVEW-MUUNZHRXSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

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EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-09-063

PDB-7k1h:
EGFR L858R/V948R in complex with osimertinib and allosteric inhibitor JBJ-09-063

PDB-7k1i:
EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063

PDB-7lg8:
EGFR (T79M/V948R) in complex with naquotinib and an allosteric inhibitor

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