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- ChemComp-AXI: AXITINIB -

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Basic information

EntryDatabase: PDB chemical components / ID: AXI
NameName: axitinib
Synonyms: N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE
Commentinhibitor*YM

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Chemical information

Composition
Formula: C22H18N4OS / Number of atoms: 46 / Formula weight: 386.47 / Formal charge: 0
Others

4ag8

Type: non-polymer / PDB classification: HETAIN / Three letter code: AXI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AG8
History
Create componentJan 24, 2012
Initial releaseSep 21, 2012
Other modificationApr 29, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / 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

ACDLabs 12.01O=C(NC)c4ccccc4Sc2ccc3c(\C=C\c1ncccc1)nnc3c2
CACTVS 3.370CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)C=Cc4ccccn4
OpenEye OEToolkits 1.7.6CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3C=Cc4ccccn4

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SMILES CANONICAL

CACTVS 3.370CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)\C=C\c4ccccn4
OpenEye OEToolkits 1.7.6CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3/C=C/c4ccccn4

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InChI

InChI 1.03InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+

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InChIKey

InChI 1.03RITAVMQDGBJQJZ-FMIVXFBMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-2-({3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl}sulfanyl)benzamide
OpenEye OEToolkits 1.7.6N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-6-yl]sulfanyl]benzamide

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PDB entries

Showing all 4 items

PDB-4ag8:
CRYSTAL STRUCTURE OF THE VEGFR2 KINASE DOMAIN IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl-vinyl)-1H- indazol-6-ylsulfanyl)-benzamide)

PDB-4agc:
CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl- vinyl)-1H-indazol-6-ylsulfanyl)-benzamide)

PDB-4twp:
The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib

PDB-4wa9:
The crystal structure of human abl1 wild type kinase domain in complex with axitinib

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