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- ChemComp-W3N: 1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: W3N
NameName: 1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C22H18N6O2 / Number of atoms: 48 / Formula weight: 398.417 / Formal charge: 0
Others

8ovz

Type: non-polymer / PDB classification: HETAIN / Three letter code: W3N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OVZ
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)c2cccc3cn[nH]c23)c4cccc(c4)c5c[nH]cn5
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)c2c[nH]cn2)N3C=C(C(=O)NC3=O)c4cccc5c4[nH]nc5

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SMILES CANONICAL

CACTVS 3.385C[C@H](N1C=C(C(=O)NC1=O)c2cccc3cn[nH]c23)c4cccc(c4)c5c[nH]cn5
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc(c1)c2c[nH]cn2)N3C=C(C(=O)NC3=O)c4cccc5c4[nH]nc5

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InChI

InChI 1.06InChI=1S/C22H18N6O2/c1-13(14-4-2-5-15(8-14)19-10-23-12-24-19)28-11-18(21(29)26-22(28)30)17-7-3-6-16-9-25-27-20(16)17/h2-13H,1H3,(H,23,24)(H,25,27)(H,26,29,30)/t13-/m0/s1

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InChIKey

InChI 1.06RGEIAXNRJWEHFV-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-8ovz:
Crystal structure of D1228V c-MET bound by compound 16

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