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VRA : Summary
Code 
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VRA
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One-letter code 
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X
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Molecule name 
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N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide
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Systematic names 
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Formula 
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C19 H20 F3 I N2 O5 S
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Formal charge 
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0
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Molecular weight 
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572.337 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)cc2OC)C3(CC(O)CO)CC3 |
SMILES
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CACTVS |
3.341 |
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc3ccc(cc3F)I)F)F |
Canonical SMILES
|
CACTVS |
3.341 |
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)CO |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)Nc3ccc(cc3F)I)F)F |
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IUPAC InChI  | InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1 |
IUPAC InChI key  | RDSACQWTXKSHJT-NSHDSACASA-N |
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wwPDB Information |
Atom count 
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51 (31 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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2008-09-18
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Last modified at 
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2011-06-04
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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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