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Ramatroban
Ramatroban ID: B187311
CAS:116649-85-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:S(=O)(=O)(N[C@H]1Cc2c(n(c3c2cccc3)CCC(=O)O)CC1)c1ccc(cc1)F	
FORMULA: C21H21FN2O4S
MASS: 416.4658
EXACT MASS: 416.1206064
INTERATOMIC DISTANCES

              S   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    3.4130     0.0000 
   C   3    2.6677     0.7457     0.0000 
   C   4    2.5625     1.2051     0.7417     0.0000 
   C   5    3.7190     0.7377     1.1951     1.1977     0.0000 
   C   6    3.2702     1.2000     1.1935     0.7353     0.7426     0.0000 
   N   7    0.7396     2.9592     2.2255     1.9612     3.1530     2.6293 
   C   8    3.8820     0.7406     1.3258     1.9232     1.3194     1.9190 
   C   9    0.7454     3.8266     3.0993     3.1360     4.2319     3.8652 
   C  10    2.2255     1.3532     0.7396     1.2859     1.9237     1.8945 
   C  11    4.6073     1.2862     1.9912     2.4780     1.5539     2.2760 
   C  12    1.9604     1.9032     1.2822     0.7375     1.9253     1.3454 
   O  13    0.7489     4.1615     3.4163     3.2928     4.4606     3.9877 
   O  14    0.7417     3.2833     2.5667     2.6717     3.7223     3.4067 
   C  15    5.2219     2.0046     2.6745     3.2064     2.2869     3.0150 
   C  16    1.2875     2.2100     1.4750     1.2750     2.4415     1.9878 
   O  17    5.2401     2.3396     2.8919     3.5265     2.7892     3.4741 
   C  18    1.2948     3.6188     2.9442     3.1579     4.1312     3.8905 
   C  19    1.2948     4.5655     3.8339     3.8274     4.9501     4.5474 
   C  20    1.4859     1.9970     1.2750     1.4750     2.4402     2.1989 
   C  21    2.2480     4.8973     4.2362     4.4448     5.4257     5.1791 
   O  22    5.8849     2.5576     3.2749     3.7236     2.6703     3.4126 
   C  23    1.9847     5.0596     4.3517     4.4347     5.5091     5.1658 
   C  24    1.9847     4.2124     3.5811     3.8634     4.7761     4.5897 
   F  25    2.9905     5.5030     4.8730     5.1319     6.0678     5.8630 
   C  26    4.4434     1.3443     1.9222     1.8947     0.7371     1.2831 
   C  27    3.6734     1.8934     1.9187     1.3426     1.2782     0.7348 
   C  28    4.7481     1.9903     2.4412     2.2030     1.2768     1.4784 
   C  29    4.4051     2.2030     2.4395     1.9887     1.4756     1.2768 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.5233     0.0000 
   C   9    1.4735     4.1913     0.0000 
   C  10    1.9705     1.6724     2.5245     0.0000 
   C  11    4.2149     0.7421     4.9320     2.4103     0.0000 
   C  12    1.2875     2.5852     2.6126     1.4875     3.1885     0.0000 
   O  13    1.3753     4.6190     0.7389     2.9535     5.3482     2.6563 
   O  14    1.2879     3.6274     0.5680     1.9653     4.3689     2.2270 
   C  15    4.8800     1.3568     5.4849     2.9983     0.7411     3.9059 
   C  16    0.7504     2.7776     1.8910     1.2859     3.4649     0.7375 
   O  17    4.9973     1.6044     5.4038     3.0385     1.2793     4.1708 
   C  18    1.8951     3.8614     0.7499     2.2664     4.6002     2.7831 
   C  19    2.0175     4.9359     0.7448     3.2692     5.6768     3.2530 
   C  20    1.2921     2.4029     1.8296     0.7396     3.1352     1.2822 
   C  21    2.9696     5.0883     1.5026     3.5445     5.8177     4.0236 
   O  22    5.4995     2.0036     6.1823     3.6736     1.2848     4.4482 
   C  23    2.7225     5.3502     1.3028     3.7212     6.0910     3.9120 
   C  24    2.6318     4.3638     1.3058     2.8671     5.0877     3.5254 
   F  25    3.7109     5.6295     2.2451     4.1595     6.3436     4.7423 
   C  26    3.8553     1.6653     4.9676     2.6379     1.5515     2.5964 
   C  27    2.9710     2.5758     4.3314     2.5945     2.8124     1.7196 
   C  28    4.0958     2.3960     5.3389     3.1799     2.2701     2.8083 
   C  29    3.7072     2.7709     5.0528     3.1616     2.8134     2.4466 

              O  13      O  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.1760     0.0000 
   C  15    5.9517     4.9172     0.0000 
   C  16    2.0212     1.4895     4.1342     0.0000 
   O  17    5.9411     4.8395     0.7439     4.2743     0.0000 
   C  18    1.4888     0.6078     5.0841     2.0502     4.9180     0.0000 
   C  19    0.7425     1.3097     6.2258     2.5598     6.1289     1.2905 
   C  20    2.2167     1.2917     3.7368     0.7417     3.7678     1.7026 
   C  21    1.9772     1.7970     6.2467     3.2862     5.9971     1.2959 
   O  22    6.6226     5.6158     0.7375     4.7493     1.2853     5.8043 
   C  23    1.4938     1.7874     6.5848     3.1937     6.4095     1.5009 
   C  24    1.9798     1.3529     5.5020     2.7960     5.2462     0.7514 
   F  25    2.6897     2.5171     6.7181     4.0050     6.4036     1.9753 
   C  26    5.1813     4.4594     2.1853     3.1601     2.8253     4.8645 
   C  27    4.3456     3.9246     3.5296     2.4450     4.0648     4.4513 
   C  28    5.4615     4.8673     2.8575     3.4661     3.5303     5.3248 
   C  29    5.0822     4.6300     3.4672     3.1624     4.0925     5.1399 

              C  19      C  20      C  21      O  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.5695     0.0000 
   C  21    1.2988     2.9980     0.0000 
   O  22    6.9255     4.4064     6.9785     0.0000 
   C  23    0.7514     3.0774     0.7561     7.3039     0.0000 
   C  24    1.5009     2.3909     0.7510     6.2352     1.3081     0.0000 
   F  25    1.9772     3.6675     0.7425     7.4550     1.2956     1.2926 
   C  26    5.6834     3.1767     6.1578     2.3654     6.2462     5.5007 
   C  27    4.9680     2.8030     5.7193     3.8187     5.6315     5.1750 
   C  28    6.0256     3.6222     6.6197     2.9247     6.6372     5.9991 
   C  29    5.6990     3.4637     6.4188     3.6146     6.3548     5.8514 

              F  25      C  26      C  27      C  28      C  29
              -------------------------------------------------------
   F  25    0.0000 
   C  26    6.7932     0.0000 
   C  27    6.4250     1.4793     0.0000 
   C  28    7.2852     0.7387     1.2814     0.0000 
   C  29    7.1151     1.2824     0.7376     0.7426     0.0000 



ATOMIC CHARGES
   S   1    0.0768000874
   N   2   -0.3303663958
   C   3    0.0331598546
   C   4   -0.0076750910
   C   5    0.0593373209
   C   6    0.0129401659
   N   7   -0.0789226292
   C   8    0.1175304804
   C   9    0.1236924387
   C  10    0.0449651725
   C  11    0.1384164225
   C  12    0.0468322933
   O  13   -0.1515953205
   O  14   -0.1515953205
   C  15    0.3668383173
   C  16    0.1024479061
   O  17   -0.2455812584
   C  18    0.0222597242
   C  19    0.0222597242
   C  20    0.0258747929
   C  21    0.1402245342
   O  22   -0.2455812584
   C  23    0.0310076289
   C  24    0.0310076289
   F  25   -0.2041708076
   C  26    0.0171683478
   C  27    0.0011574118
   C  28    0.0014810518
   C  29    0.0000867772


BOND ANGLES
   7    1    9   N3  So2  Car    165.694
   7    1   13   N3  So2   O2    135.034
   7    1   14   N3  So2   O2    120.790
   9    1   13  Car  So2   O2     59.272
   9    1   14  Car  So2   O2     44.904
  13    1   14   O2  So2   O2    104.176
   3    2    8  Car  Nar   C3    126.260
   3    2    5  Car  Nar  Car    107.347
   5    2    8  Car  Nar   C3    126.394
   2    3   10  Nar  Car   C3    131.304
   2    3    4  Nar  Car  Car    108.231
   4    3   10  Car  Car   C3    120.466
   6    4   12  Car  Car   C3    131.997
   3    4   12  Car  Car   C3    120.184
   3    4    6  Car  Car  Car    107.819
   6    5   26  Car  Car  Car    120.259
   2    5    6  Nar  Car  Car    108.324
   2    5   26  Nar  Car  Car    131.417
   4    6    5  Car  Car  Car    108.279
   5    6   27  Car  Car  Car    119.806
   4    6   27  Car  Car  Car    131.914
   1    7   16  So2   N3   C3    119.553
   2    8   11  Nar   C3   C3    120.346
   1    9   18  So2  Car  Car    119.961
   1    9   19  So2  Car  Car    120.647
  18    9   19  Car  Car  Car    119.392
   3   10   20  Car   C3   C3    119.069
   8   11   15   C3   C3  Cac    132.338
   4   12   16  Car   C3   C3    119.631
  11   15   17   C3  Cac O.co2    118.962
  11   15   22   C3  Cac O.co2    120.666
  17   15   22 O.co2  Cac O.co2    120.372
   7   16   12   N3   C3   C3    119.834
  12   16   20   C3   C3   C3    120.184
   7   16   20   N3   C3   C3    119.982
   9   18   24  Car  Car  Car    120.863
   9   19   23  Car  Car  Car    121.093
  10   20   16   C3   C3   C3    120.466
  23   21   25  Car  Car    F    119.662
  23   21   24  Car  Car  Car    120.451
  24   21   25  Car  Car    F    119.887
  19   23   21  Car  Car  Car    118.988
  18   24   21  Car  Car  Car    119.213
   5   26   28  Car  Car  Car    119.802
   6   27   29  Car  Car  Car    120.260
  26   28   29  Car  Car  Car    119.939
  27   29   28  Car  Car  Car    119.934


TORSION ANGLES
   8    2    3   10      0.026
   8    2    3    4    179.974
   5    2    3   10    179.974
   5    2    3    4      0.026
   2    3   10   20    179.974
   4    3   10   20      0.026
   6    4   12   16    179.974
   3    4   12   16      0.026
  26    5    6    4    179.974
  26    5    6   27      0.026
   2    5    6    4      0.026
   2    5    6   27    179.974
   5    6    4   12    179.974
   5    6    4    3      0.026
  27    6    4   12      0.026
  27    6    4    3    179.974
  16    7    1    9      0.026
  16    7    1   13    179.974
  16    7    1   14      0.026
  11    8    2    3    179.974
  11    8    2    5      0.026
  18    9    1    7      0.026
  18    9    1   13    179.974
  18    9    1   14      0.026
  19    9    1    7    179.974
  19    9    1   13      0.026
  19    9    1   14    179.974
   3   10   20   16      0.026
  15   11    8    2    179.974
   4   12   16    7    179.974
   4   12   16   20      0.026
  17   15   11    8      0.026
  22   15   11    8    179.974
  12   16    7    1    179.974
  20   16    7    1      0.026
  24   18    9    1    179.974
  24   18    9   19      0.026
  23   19    9    1    179.974
  23   19    9   18      0.026
  10   20   16   12      0.026
  10   20   16    7    179.974
  25   21   23   19    179.974
  24   21   23   19      0.026
  21   23   19    9      0.026
  21   24   18    9      0.026
  28   26    5    6      0.026
  28   26    5    2    179.974
  29   27    6    5      0.026
  29   27    6    4    179.974
  26   28   29   27      0.026
  28   29   27    6      0.026
  18   24   21   23      0.026
  18   24   21   25    179.974
   2    3    4   12    179.974
   2    3    4    6      0.026
  10    3    4   12      0.026
  10    3    4    6    179.974
   6    5    2    3      0.026
   6    5    2    8    179.974
  26    5    2    3    179.974
  26    5    2    8      0.026
  29   28   26    5      0.026


CHIRAL ATOMS
  29   28   26    5      0.026