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zinc 2-amino-4-methylsulfanyl-butanoic acid sulfate
zinc 2-amino-4-methylsulfanyl-butanoic acid sulfate ID: AN-40220
CAS:56329-42-1
Supplier:AN PharmaTech Co Ltd

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SMILES:[Zn+2].S(CCC(N)C(=O)O)C.S(=O)(=O)([O-])[O-]	62112
FORMULA: C5H11NO6S2Zn
MASS: 310.6539
EXACT MASS: 308.9319211
INTERATOMIC DISTANCES

             Zn   1      S   2      S   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Zn   1    0.0000 
   S   2    5.0387     0.0000 
   S   3    1.4142     4.1287     0.0000 
   O   4    8.0168     3.6055     6.7625     0.0000 
   O   5    9.2275     4.3589     8.0834     1.7320     0.0000 
   O   6    1.0000     4.0391     1.0000     7.0848     8.2507     0.0000 
   O   7    1.0000     5.1108     1.0000     7.7333     9.0783     1.4142 
   O   8    2.2361     4.4473     1.0000     6.5778     8.0380     2.0000 
   O   9    2.2361     3.1580     1.0000     5.8015     7.0900     1.4142 
   N  10    8.0380     3.0000     7.0900     2.6457     2.0000     7.0382 
   C  11    6.6129     1.7320     5.5369     2.0000     2.6457     5.6265 
   C  12    7.6030     2.6457     6.5369     1.7320     1.7320     6.6129 
   C  13    6.0384     1.0000     5.1108     2.9999     3.4641     5.0387 
   C  14    8.2507     3.4641     7.0900     1.0000     1.0000     7.2801 
   C  15    4.5956     1.0001     3.9383     4.5826     5.1962     3.6119 
   H  16    6.0764     1.4155     4.9588     2.1943     3.1512     5.1004 
   H  17    6.8370     2.1829     5.6775     1.4331     2.4059     5.8699 
   H  18    7.2417     2.2146     6.2500     2.2901     2.2901     6.2441 
   H  19    6.6201     1.5968     5.7221     2.9560     3.1021     5.6201 
   H  20    5.9484     1.0813     5.1457     3.5888     3.8917     4.9523 
   H  21    7.7374     2.7431     6.8717     3.1408     2.6200     6.7390 
   H  22    8.6579     3.6200     7.7057     2.8291     1.7732     7.6581 
   H  23    5.1798     1.1767     4.5571     4.5067     4.9155     4.2051 
   H  24    4.4133     1.6200     3.9448     5.1927     5.7415     3.4675 
   H  25    4.0222     1.1766     3.3200     4.7390     5.5322     3.0295 
   H  26    8.5006     4.2100     7.2131     0.6201     1.8397     7.5873 

              O   7      O   8      O   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.4142     0.0000 
   O   9    2.0000     1.4142     0.0000 
   N  10    8.0834     7.2801     6.0987     0.0000 
   C  11    6.5369     5.6265     4.5369     1.7320     0.0000 
   C  12    7.5369     6.6129     5.5369     1.0000     1.0000     0.0000 
   C  13    6.0987     5.3714     4.1287     2.0000     1.0000     1.7320 
   C  14    8.0834     7.0382     6.0987     1.7320     1.7320     1.0000 
   C  15    4.8563     4.4692     3.0718     3.6056     2.6458     3.4641 
   H  16    5.9581     5.0166     3.9600     2.3451     0.6200     1.5967 
   H  17    6.6726     5.6580     4.6846     2.0295     0.6200     1.0812 
   H  18    7.2468     6.4138     5.2544     0.8743     0.8743     0.6201 
   H  19    6.7068     5.9915     4.7437     1.4331     1.0813     1.4155 
   H  20    6.1104     5.5165     4.1976     2.1943     1.5967     2.1828 
   H  21    7.8532     7.1432     5.8963     0.6201     1.8397     1.4158 
   H  22    8.7001     7.8810     6.7130     0.6200     2.2901     1.4158 
   H  23    5.4694     5.0844     3.6904     3.1879     2.5121     3.1995 
   H  24    4.7974     4.5934     3.1792     4.0601     3.2380     4.0130 
   H  25    4.2453     3.8557     2.4541     4.0750     2.9083     3.8121 
   H  26    8.1684     6.9635     6.2717     3.1408     2.6200     2.2901 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   C  15    1.7321     4.3589     0.0000 
   H  16    1.0812     2.1829     2.4059     0.0000 
   H  17    1.5968     1.4155     3.1513     0.7971     0.0000 
   H  18    1.2346     1.6200     2.9435     1.4767     1.2869     0.0000 
   H  19    0.6201     2.4059     2.1830     1.4515     1.6889     0.8134 
   H  20    0.6200     3.1512     1.4156     1.6888     2.2064     1.6021 
   H  21    1.7733     2.2901     3.2069     2.3980     2.2860     1.0000 
   H  22    2.6200     1.8396     4.2101     2.9097     2.4959     1.4674 
   H  23    1.5201     4.1517     0.6201     2.4199     3.0828     2.6269 
   H  24    2.2901     4.9340     0.6200     3.0231     3.7600     3.4641 
   H  25    2.1114     4.6403     0.6200     2.5475     3.3355     3.3461 
   H  26    3.6200     1.4158     5.1928     2.7952     2.0484     2.8737 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.1540     1.7991     0.0000 
   H  22    2.0483     2.7951     1.0739     0.0000 
   H  23    1.8217     1.0254     2.7289     3.7711     0.0000 
   H  24    2.6727     1.8778     3.6055     4.6469     0.8769     0.0000 
   H  25    2.6421     1.9301     3.7269     4.6900     1.2400     0.8768 
   H  26    3.5650     4.2079     3.6740     3.2380     5.1259     5.8050 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    5.3313     0.0000 



ATOMIC CHARGES
  Zn   1    0.0000000000
   S   2    0.0000000000
   S   3    0.0000000000
   O   4    0.0000000000
   O   5    0.0000000000
   O   6   -1.0000000000
   O   7   -1.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   N  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000


BOND ANGLES
  13    2   15   C3   S3   C3    119.998
   6    3    7   O-  Sac   O-     90.000
   6    3    8   O-  Sac   O2    179.974
   6    3    9   O-  Sac   O2     90.000
   7    3    8   O-  Sac   O2     90.000
   7    3    9   O-  Sac   O2    179.974
   8    3    9   O2  Sac   O2     90.000
  14    4   26   C2   O3   HO    120.002
  12   10   21   C3   N3   HC    120.002
  12   10   22   C3   N3   HC    120.001
  21   10   22   HC   N3   HC    119.997
  12   11   13   C3   C3   C3    120.001
  12   11   16   C3   C3   HC    160.004
  12   11   17   C3   C3   HC     79.997
  13   11   16   C3   C3   HC     79.995
  13   11   17   C3   C3   HC    160.002
  16   11   17   HC   C3   HC     80.007
  10   12   11   N3   C3   C3    120.001
  10   12   14   N3   C3   C2    119.999
  10   12   18   N3   C3   HC     59.998
  11   12   14   C3   C3   C2    120.001
  11   12   18   C3   C3   HC     60.003
  14   12   18   C2   C3   HC    179.974
   2   13   11   S3   C3   C3    120.001
   2   13   19   S3   C3   HC    159.999
   2   13   20   S3   C3   HC     80.006
  11   13   19   C3   C3   HC     80.001
  11   13   20   C3   C3   HC    159.993
  19   13   20   HC   C3   HC     79.993
   4   14    5   O3   C2   O2    120.001
   4   14   12   O3   C2   C3    119.999
   5   14   12   O2   C2   C3    120.001
   2   15   23   S3   C3   HC     89.999
   2   15   24   S3   C3   HC    179.974
   2   15   25   S3   C3   HC     89.996
  23   15   24   HC   C3   HC     90.005
  23   15   25   HC   C3   HC    179.974
  24   15   25   HC   C3   HC     90.000


TORSION ANGLES
  15    2   13   11    179.974
  15    2   13   19      0.026
  15    2   13   20      0.026
  13    2   15   23      0.026
  13    2   15   24    179.974
  13    2   15   25    179.974
  26    4   14    5      0.026
  26    4   14   12    179.974
  21   10   12   11      0.026
  21   10   12   14    179.974
  21   10   12   18      0.026
  22   10   12   11    179.974
  22   10   12   14      0.026
  22   10   12   18    179.974
  13   11   12   10      0.026
  13   11   12   14    179.974
  13   11   12   18      0.026
  16   11   12   10    179.974
  16   11   12   14      0.026
  16   11   12   18    179.974
  17   11   12   10    179.974
  17   11   12   14      0.026
  17   11   12   18    179.974
  12   11   13    2    179.974
  12   11   13   19      0.026
  12   11   13   20      0.026
  16   11   13    2      0.026
  16   11   13   19    179.974
  16   11   13   20    179.974
  17   11   13    2      0.026
  17   11   13   19    179.974
  17   11   13   20    179.974
  10   12   14    4    179.974
  10   12   14    5      0.026
  11   12   14    4      0.026
  11   12   14    5    179.974
  18   12   14    4    179.974
  18   12   14    5      0.026


CHIRAL ATOMS
  18   12   14    5      0.026