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- ChemComp-WCJ: N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: WCJ
NameName: N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide

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Chemical information

Composition
Formula: C28H26FN7O2 / Number of atoms: 64 / Formula weight: 511.55 / Formal charge: 0
Others

8stg

Type: non-polymer / PDB classification: HETAIN / Three letter code: WCJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8STG
History
Create componentMay 11, 2023
Initial releaseJun 7, 2023
Other modificationSep 8, 2023
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 12.01CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)c(F)c1
CACTVS 3.385CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4
OpenEye OEToolkits 2.0.7Cc1ccnc(n1)Oc2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)c(F)c4
OpenEye OEToolkits 2.0.7Cc1ccnc(n1)Oc2ccc(cc2F)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N

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InChI

InChI 1.06InChI=1S/C28H26FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-15H,1-4H3,(H,35,37)(H2,30,32,33)

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InChIKey

InChI 1.06YMFWNWAYNXOSLG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
OpenEye OEToolkits 2.0.7~{N}-[4-[4-azanyl-5-[3-fluoranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-8stg:
Discovery and clinical validation of RLY-4008, the first highly selective FGFR2 inhibitor with activity across FGFR2 alterations and resistance mutations

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