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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
WikipediaWikipedia - Axitinib: Axitinib, sold under the brand name Inlyta, is a small molecule tyrosine kinase inhibitor developed by Pfizer. It has been shown to significantly inhibit growth of breast cancer in animal (xenograft) models and has shown partial responses in clinical trials with renal cell carcinoma (RCC) and several other tumour types.

It was approved to treat renal cell carcinoma by the U.S...

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 linksBindingDB / Brenda / UniChem / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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

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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