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AZX : Summary
Code
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AZX
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One-letter code
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X
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Molecule name
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4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE
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Systematic names
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Formula
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C19 H18 Cl F3 N2 O5 S
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Formal charge
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0
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Molecular weight
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478.87 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc1cc(ccc1NC(=O)C(O)(C)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N(C)C)cc2 |
SMILES
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CACTVS |
3.341 |
CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C](C)(O)C(F)(F)F)c(Cl)c2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)O |
Canonical SMILES
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CACTVS |
3.341 |
CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)O |
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IUPAC InChI | InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1 |
IUPAC InChI key | DTDZLJHKVNTQGZ-GOSISDBHSA-N |
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wwPDB Information |
Atom count
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49 (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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2007-06-12
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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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