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- ChemComp-G65: Masitinib -

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Basic information

EntryDatabase: PDB chemical components / ID: G65
NameName: Masitinib
Commentinhibitor*YM

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Chemical information

Composition
Formula: C28H30N6OS / Number of atoms: 66 / Formula weight: 498.642 / Formal charge: 0
Others

5mql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MQL
History
Create componentDec 21, 2016
Initial releaseNov 22, 2017
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)

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InChIKey

InChI 1.03WJEOLQLKVOPQFV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

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PDB entries

Showing all 3 items

PDB-5mql:
Crystal structure of dCK mutant C3S in complex with masitinib and UDP

PDB-7ju7:
The crystal structure of SARS-CoV-2 Main Protease in complex with masitinib

PDB-7tvx:
The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with masitinib

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