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- ChemComp-Z6V: Vimseltinib -

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Basic information

EntryDatabase: PDB chemical components / ID: Z6V
NameName: Vimseltinib
Synonyms: 3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one

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Chemical information

Composition
Formula: C23H25N7O2 / Number of atoms: 57 / Formula weight: 431.49 / Formal charge: 0
Others

7mfc

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z6V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MFC
History
Create componentApr 9, 2021
Initial releaseNov 24, 2021
External linksUniChem / ChemSpider / ChEMBL / DrugBank / GtoPharmacology / PubChem / SureChEMBL / 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 12.01Cn1cc(cn1)c1nccc(Oc2ccc(nc2C)C2=CN=C(NC(C)C)N(C)C2=O)c1
CACTVS 3.385CC(C)NC1=NC=C(C(=O)N1C)c2ccc(Oc3ccnc(c3)c4cnn(C)c4)c(C)n2
OpenEye OEToolkits 2.0.7Cc1c(ccc(n1)C2=CN=C(N(C2=O)C)NC(C)C)Oc3ccnc(c3)c4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385CC(C)NC1=NC=C(C(=O)N1C)c2ccc(Oc3ccnc(c3)c4cnn(C)c4)c(C)n2
OpenEye OEToolkits 2.0.7Cc1c(ccc(n1)C2=CN=C(N(C2=O)C)NC(C)C)Oc3ccnc(c3)c4cnn(c4)C

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InChI

InChI 1.03InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27)

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InChIKey

InChI 1.03TVGAHWWPABTBCX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.73-methyl-5-[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxy-pyridin-2-yl]-2-(propan-2-ylamino)pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-7mfc:
Crystal structure of CSF1R in complex with vimseltinib

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