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- ChemComp-YA6: N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b... -

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Basic information

EntryDatabase: PDB chemical components / ID: YA6
NameName: N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide

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Chemical information

Composition
Formula: C31H25FN6O2S / Number of atoms: 66 / Formula weight: 564.633 / Formal charge: 0
Others

8fv3

Type: non-polymer / PDB classification: HETAIN / Three letter code: YA6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FV3
History
Create componentJan 19, 2023
Initial releaseJan 17, 2024
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 12.01CC(=O)Nc1nccc(c1)c1nc(SC)[NH]c1c1cccc(c1)CN1c2cc(F)ccc2Nc2ccccc2C1=O
CACTVS 3.385CSc1[nH]c(c2cccc(CN3C(=O)c4ccccc4Nc5ccc(F)cc35)c2)c(n1)c6ccnc(NC(C)=O)c6
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)CN4c5cc(ccc5Nc6ccccc6C4=O)F

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SMILES CANONICAL

CACTVS 3.385CSc1[nH]c(c2cccc(CN3C(=O)c4ccccc4Nc5ccc(F)cc35)c2)c(n1)c6ccnc(NC(C)=O)c6
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc(ccn1)c2c([nH]c(n2)SC)c3cccc(c3)CN4c5cc(ccc5Nc6ccccc6C4=O)F

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InChI

InChI 1.06InChI=1S/C31H25FN6O2S/c1-18(39)34-27-15-21(12-13-33-27)29-28(36-31(37-29)41-2)20-7-5-6-19(14-20)17-38-26-16-22(32)10-11-25(26)35-24-9-4-3-8-23(24)30(38)40/h3-16,35H,17H2,1-2H3,(H,36,37)(H,33,34,39)

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InChIKey

InChI 1.06WVHZDFHSSZOISX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits 2.0.7~{N}-[4-[5-[3-[(3-fluoranyl-6-oxidanylidene-11~{H}-benzo[b][1,4]benzodiazepin-5-yl)methyl]phenyl]-2-methylsulfanyl-1~{H}-imidazol-4-yl]pyridin-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-8fv3:
EGFR(T790M/V948R) in complex with compound 1 (LN4503)

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