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AXI : Summary
Code
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AXI
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One-letter code
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X
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Molecule name
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AXITINIB
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Synonyms
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N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE
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Systematic names
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Formula
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C22 H18 N4 O S
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Formal charge
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0
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Molecular weight
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386.47 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC)c4ccccc4Sc2ccc3c(\C=C\c1ncccc1)nnc3c2 |
SMILES
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CACTVS |
3.370 |
CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)C=Cc4ccccn4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3C=Cc4ccccn4 |
Canonical SMILES
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CACTVS |
3.370 |
CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)\C=C\c4ccccn4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3/C=C/c4ccccn4 |
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IUPAC InChI | InChI=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+ |
IUPAC InChI key | RITAVMQDGBJQJZ-FMIVXFBMSA-N |
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wwPDB Information |
Atom count
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46 (28 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-01-24
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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