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- ChemComp-W49: 5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: W49
NameName: 5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C21H15FN4O2 / Number of atoms: 43 / Formula weight: 374.368 / Formal charge: 0
Others

8ouu

Type: non-polymer / PDB classification: HETAIN / Three letter code: W49 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OUU
History
Create componentApr 26, 2023
Initial releaseJul 5, 2023
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

CACTVS 3.385C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4
OpenEye OEToolkits 2.0.7CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc4c3[nH]nc4C#C)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc3c(n[nH]c23)C#C)c4ccccc4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc4c3[nH]nc4C#C)F

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InChI

InChI 1.06InChI=1S/C21H15FN4O2/c1-3-18-16-10-14(22)9-15(19(16)25-24-18)17-11-26(21(28)23-20(17)27)12(2)13-7-5-4-6-8-13/h1,4-12H,2H3,(H,24,25)(H,23,27,28)/t12-/m0/s1

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InChIKey

InChI 1.06XZWWEKACMFDCHL-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-8ouu:
Crystal structure of D1228V c-MET bound by compound 29

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