NP-MRD: Showing NP-Card for Banyascyclamide A (NP0024467)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:50:18 UTC

Updated at

2021-06-29 23:48:50 UTC

NP-MRD ID

NP0024467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Banyascyclamide A

Provided By

JEOL Database JEOL Logo

Description

Banyascyclamide A is found in Didemnum molle and Nostoc sp.. Banyascyclamide A was first documented in 2002 (Ploutno, A. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118503D          

 63 67  0  0  0  0            999 V2000
   -3.6806    0.3144    3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.9720    3.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4871   -0.7175    3.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.8417    4.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.1213    5.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.6149    4.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.7421    4.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.3991    4.0307 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.1017    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.2420    2.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.3514    1.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3514    1.8446    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.4115    0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.6920    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -2.0340    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -2.6874    0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9347   -2.1410    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.8891   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -3.8936   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -3.9755   -0.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0772   -5.2222    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -2.7502   -1.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8143   -1.8573   -3.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2776   -0.4530   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.1288   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.1702   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.1561   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.8429   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.5455   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.2954   -1.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -2.6038   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -3.1561   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -2.2524   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -2.5553   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480   -2.1117    1.3931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -1.5151    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.6118    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    0.1462    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.0866    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.7183    4.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.7300    3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5284    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -1.0168    5.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.2200    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.4373    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.1963    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    2.0579    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.1024    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -2.8911    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -4.0755   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -6.1168    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -5.3255    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -5.1968    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -3.7527   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.3445   -3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.7885   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.8840   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    1.4119   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    3.1689   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.6105   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    0.3197   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -1.8209   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -3.0437   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 36  2  1  0  0  0  0
 30 22  1  0  0  0  0
 37 33  1  0  0  0  0
 22 18  1  0  0  0  0
 18 17  2  0  0  0  0
  2  1  1  0  0  0  0
 33 34  2  0  0  0  0
  2  3  1  0  0  0  0
 34 35  1  0  0  0  0
 16 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  1  0  0  0  0
 16 14  1  0  0  0  0
 33 31  1  0  0  0  0
 14 13  1  0  0  0  0
  4  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
 14 15  2  0  0  0  0
 13 11  1  0  0  0  0
  6  7  2  0  0  0  0
 22 23  1  0  0  0  0
 31 30  1  0  0  0  0
 23 24  1  0  0  0  0
 35 36  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  2  0  0  0  0
 25 26  1  0  0  0  0
 36 37  2  0  0  0  0
 26 27  2  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 34 63  1  0  0  0  0
 30 62  1  0  0  0  0
  2 41  1  1  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 42  1  0  0  0  0
  7 43  1  0  0  0  0
 22 54  1  6  0  0  0
 16 49  1  1  0  0  0
 20 50  1  6  0  0  0
 13 48  1  0  0  0  0
 11 44  1  6  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.6806    0.3144    3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.9720    3.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4871   -0.7175    3.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.8417    4.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.1213    5.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.6149    4.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.7421    4.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.3991    4.0307 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.1017    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.2420    2.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.3514    1.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3514    1.8446    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.4115    0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.6920    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -2.0340    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -2.6874    0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9347   -2.1410    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.8891   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -3.8936   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -3.9755   -0.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0772   -5.2222    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -2.7502   -1.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8143   -1.8573   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.4530   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.1288   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.1702   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.1561   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.8429   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.5455   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.2954   -1.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -2.6038   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -3.1561   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -2.2524   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -2.5553   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480   -2.1117    1.3931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -1.5151    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.6118    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    0.1462    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.0866    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.7183    4.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.7300    3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5284    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -1.0168    5.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.2200    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.4373    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.1963    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    2.0579    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.1024    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -2.8911    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -4.0755   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -6.1168    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -5.3255    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -5.1968    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -3.7527   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.3445   -3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.7885   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.8840   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    1.4119   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    3.1689   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.6105   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    0.3197   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -1.8209   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -3.0437   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0
 36  2  1  0
 30 22  1  0
 37 33  1  0
 22 18  1  0
 18 17  2  0
  2  1  1  0
 33 34  2  0
  2  3  1  0
 34 35  1  0
 16 20  1  0
 20 19  1  0
 19 18  1  0
  3  4  1  0
 16 14  1  0
 33 31  1  0
 14 13  1  0
  4  6  1  0
  9 11  1  0
 11 12  1  0
  4  5  2  0
 14 15  2  0
 13 11  1  0
  6  7  2  0
 22 23  1  0
 31 30  1  0
 23 24  1  0
 35 36  1  0
 24 25  2  0
 31 32  2  0
 25 26  1  0
 36 37  2  0
 26 27  2  0
  7  8  1  0
 27 28  1  0
  8  9  1  0
 28 29  2  0
 29 24  1  0
  9 10  2  0
 20 21  1  0
 16 17  1  0
 34 63  1  0
 30 62  1  0
  2 41  1  1
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 42  1  0
  7 43  1  0
 22 54  1  6
 16 49  1  1
 20 50  1  6
 13 48  1  0
 11 44  1  6
 12 45  1  0
 12 46  1  0
 12 47  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
M  END


  Mrv1652306192118503D          

 63 67  0  0  0  0            999 V2000
   -3.6806    0.3144    3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.9720    3.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4871   -0.7175    3.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.8417    4.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.1213    5.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.6149    4.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.7421    4.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.3991    4.0307 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.1017    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.2420    2.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.3514    1.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3514    1.8446    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.4115    0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.6920    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -2.0340    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -2.6874    0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9347   -2.1410    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.8891   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -3.8936   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -3.9755   -0.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0772   -5.2222    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -2.7502   -1.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8143   -1.8573   -3.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2776   -0.4530   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.1288   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.1702   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.1561   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.8429   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.5455   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.2954   -1.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -2.6038   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -3.1561   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -2.2524   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -2.5553   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480   -2.1117    1.3931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -1.5151    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.6118    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    0.1462    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.0866    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.7183    4.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.7300    3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5284    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -1.0168    5.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.2200    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.4373    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.1963    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    2.0579    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.1024    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -2.8911    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -4.0755   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -6.1168    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -5.3255    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -5.1968    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -3.7527   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.3445   -3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.7885   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.8840   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    1.4119   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    3.1689   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.6105   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    0.3197   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -1.8209   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -3.0437   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 36  2  1  0  0  0  0
 30 22  1  0  0  0  0
 37 33  1  0  0  0  0
 22 18  1  0  0  0  0
 18 17  2  0  0  0  0
  2  1  1  0  0  0  0
 33 34  2  0  0  0  0
  2  3  1  0  0  0  0
 34 35  1  0  0  0  0
 16 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  1  0  0  0  0
 16 14  1  0  0  0  0
 33 31  1  0  0  0  0
 14 13  1  0  0  0  0
  4  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
 14 15  2  0  0  0  0
 13 11  1  0  0  0  0
  6  7  2  0  0  0  0
 22 23  1  0  0  0  0
 31 30  1  0  0  0  0
 23 24  1  0  0  0  0
 35 36  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  2  0  0  0  0
 25 26  1  0  0  0  0
 36 37  2  0  0  0  0
 26 27  2  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
  8  9  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 34 63  1  0  0  0  0
 30 62  1  0  0  0  0
  2 41  1  1  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 42  1  0  0  0  0
  7 43  1  0  0  0  0
 22 54  1  6  0  0  0
 16 49  1  1  0  0  0
 20 50  1  6  0  0  0
 13 48  1  0  0  0  0
 11 44  1  6  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024467

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)[C@@]2([H])N=C(O[C@]2([H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N6O4S2/c1-12-24-30-18(11-37-24)21(33)28-16(9-15-7-5-4-6-8-15)23-31-19(14(3)35-23)22(34)27-13(2)25-29-17(10-36-25)20(32)26-12/h4-8,10-14,16,19H,9H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t12-,13+,14+,16-,19-/m0/s1

> <INCHI_KEY>
QCYRITGWCJOIEV-KQHRVAEHSA-N

> <FORMULA>
C25H26N6O4S2

> <MOLECULAR_WEIGHT>
538.64

> <EXACT_MASS>
538.145695689

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
53.95851319802554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,11R,18S)-4-benzyl-7,11,18-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.374688571333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.754465366299272

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.985278400188585

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4659639394174374

> <JCHEM_POLAR_SURFACE_AREA>
134.67000000000002

> <JCHEM_REFRACTIVITY>
136.67790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,8S,11R,18S)-4-benzyl-7,11,18-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.6806    0.3144    3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.9720    3.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4871   -0.7175    3.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.8417    4.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.1213    5.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.6149    4.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.7421    4.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.3991    4.0307 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.1017    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.2420    2.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.3514    1.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3514    1.8446    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.4115    0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.6920    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -2.0340    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -2.6874    0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9347   -2.1410    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.8891   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -3.8936   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -3.9755   -0.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0772   -5.2222    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -2.7502   -1.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8143   -1.8573   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.4530   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.1288   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.1702   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.1561   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.8429   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.5455   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.2954   -1.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -2.6038   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -3.1561   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -2.2524   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -2.5553   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480   -2.1117    1.3931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -1.5151    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.6118    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    0.1462    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.0866    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.7183    4.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.7300    3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5284    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -1.0168    5.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.2200    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.4373    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.1963    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    2.0579    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.1024    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -2.8911    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -4.0755   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -6.1168    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -5.3255    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -5.1968    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -3.7527   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.3445   -3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.7885   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.8840   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    1.4119   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    3.1689   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.6105   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    0.3197   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -1.8209   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -3.0437   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0
 36  2  1  0
 30 22  1  0
 37 33  1  0
 22 18  1  0
 18 17  2  0
  2  1  1  0
 33 34  2  0
  2  3  1  0
 34 35  1  0
 16 20  1  0
 20 19  1  0
 19 18  1  0
  3  4  1  0
 16 14  1  0
 33 31  1  0
 14 13  1  0
  4  6  1  0
  9 11  1  0
 11 12  1  0
  4  5  2  0
 14 15  2  0
 13 11  1  0
  6  7  2  0
 22 23  1  0
 31 30  1  0
 23 24  1  0
 35 36  1  0
 24 25  2  0
 31 32  2  0
 25 26  1  0
 36 37  2  0
 26 27  2  0
  7  8  1  0
 27 28  1  0
  8  9  1  0
 28 29  2  0
 29 24  1  0
  9 10  2  0
 20 21  1  0
 16 17  1  0
 34 63  1  0
 30 62  1  0
  2 41  1  1
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 42  1  0
  7 43  1  0
 22 54  1  6
 16 49  1  1
 20 50  1  6
 13 48  1  0
 11 44  1  6
 12 45  1  0
 12 46  1  0
 12 47  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.681   0.314   3.514  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.914  -0.972   3.226  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.487  -0.718   3.272  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.681  -0.842   4.367  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.072  -1.121   5.493  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.725  -0.615   4.014  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.802  -0.742   4.867  0.00  0.00           C+0
HETATM    8  S   UNK     0       3.261  -0.399   4.031  0.00  0.00           S+0
HETATM    9  C   UNK     0       2.367  -0.102   2.587  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.064  -0.242   2.711  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.021   0.351   1.300  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.351   1.845   1.378  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.220  -0.412   0.963  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.339  -1.692   0.509  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.457  -2.034   0.111  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.177  -2.687   0.620  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.935  -2.141   0.041  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.706  -2.889  -0.993  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.557  -3.894  -1.287  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.435  -3.975  -0.162  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.077  -5.222   0.638  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.515  -2.750  -1.919  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.814  -1.857  -3.128  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.278  -0.453  -2.810  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.641  -0.129  -2.850  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.069   1.170  -2.571  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.139   2.156  -2.245  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.783   1.843  -2.194  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.353   0.546  -2.477  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.600  -2.295  -1.101  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.912  -2.604  -1.352  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.303  -3.156  -2.374  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.788  -2.252  -0.231  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.133  -2.555  -0.147  0.00  0.00           C+0
HETATM   35  S   UNK     0      -4.748  -2.112   1.393  0.00  0.00           S+0
HETATM   36  C   UNK     0      -3.198  -1.515   1.837  0.00  0.00           C+0
HETATM   37  N   UNK     0      -2.275  -1.612   0.897  0.00  0.00           N+0
HETATM   38  H   UNK     0      -4.763   0.146   3.513  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.461   1.087   2.767  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.407   0.718   4.495  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.158  -1.730   3.979  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.014  -0.528   2.389  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.797  -1.017   5.913  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.308   0.220   0.481  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.453   2.437   1.581  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.785   2.196   0.436  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.080   2.058   2.168  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.088   0.102   0.885  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.036  -2.891   1.688  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.459  -4.075  -0.535  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.186  -6.117   0.016  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.722  -5.325   1.516  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.033  -5.197   0.969  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.257  -3.753  -2.283  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.580  -2.345  -3.747  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.077  -1.789  -3.766  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.382  -0.884  -3.104  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.128   1.412  -2.612  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.471   3.169  -2.034  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.056   2.611  -1.941  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.711   0.320  -2.442  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.389  -1.821  -0.223  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.754  -3.044  -0.886  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2   36    1    3   41                                             
CONECT    3    2    4   42                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6   10    4    7                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9   11    8   10                                                  
CONECT   10    6    9                                                       
CONECT   11    9   12   13   44                                             
CONECT   12   11   45   46   47                                             
CONECT   13   14   11   48                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   20   14   17   49                                             
CONECT   17   18   16                                                       
CONECT   18   22   17   19                                                  
CONECT   19   20   18                                                       
CONECT   20   16   19   21   50                                             
CONECT   21   20   51   52   53                                             
CONECT   22   30   18   23   54                                             
CONECT   23   22   24   55   56                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26   28   59                                                  
CONECT   28   27   29   60                                                  
CONECT   29   28   24   61                                                  
CONECT   30   22   31   62                                                  
CONECT   31   33   30   32                                                  
CONECT   32   31                                                            
CONECT   33   37   34   31                                                  
CONECT   34   33   35   63                                                  
CONECT   35   34   36                                                       
CONECT   36    2   35   37                                                  
CONECT   37   33   36                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    7                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   16                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   34                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  134    0
END

RDKit          3D

63 67  0  0  0  0  0  0  0  0999 V2000
   -3.6806    0.3144    3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.9720    3.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4871   -0.7175    3.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.8417    4.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -1.1213    5.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.6149    4.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.7421    4.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.3991    4.0307 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.1017    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.2420    2.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.3514    1.2998 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3514    1.8446    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.4115    0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -1.6920    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -2.0340    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -2.6874    0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9347   -2.1410    0.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.8891   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -3.8936   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -3.9755   -0.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0772   -5.2222    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -2.7502   -1.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8143   -1.8573   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.4530   -2.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.1288   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.1702   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.1561   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.8429   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.5455   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.2954   -1.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -2.6038   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -3.1561   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -2.2524   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -2.5553   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480   -2.1117    1.3931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -1.5151    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.6118    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    0.1462    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    1.0866    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.7183    4.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -1.7300    3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -0.5284    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -1.0168    5.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.2200    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.4373    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    2.1963    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    2.0579    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.1024    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -2.8911    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -4.0755   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -6.1168    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -5.3255    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -5.1968    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -3.7527   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.3445   -3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.7885   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.8840   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    1.4119   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    3.1689   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.6105   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    0.3197   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -1.8209   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -3.0437   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0
 36  2  1  0
 30 22  1  0
 37 33  1  0
 22 18  1  0
 18 17  2  0
  2  1  1  0
 33 34  2  0
  2  3  1  0
 34 35  1  0
 16 20  1  0
 20 19  1  0
 19 18  1  0
  3  4  1  0
 16 14  1  0
 33 31  1  0
 14 13  1  0
  4  6  1  0
  9 11  1  0
 11 12  1  0
  4  5  2  0
 14 15  2  0
 13 11  1  0
  6  7  2  0
 22 23  1  0
 31 30  1  0
 23 24  1  0
 35 36  1  0
 24 25  2  0
 31 32  2  0
 25 26  1  0
 36 37  2  0
 26 27  2  0
  7  8  1  0
 27 28  1  0
  8  9  1  0
 28 29  2  0
 29 24  1  0
  9 10  2  0
 20 21  1  0
 16 17  1  0
 34 63  1  0
 30 62  1  0
  2 41  1  1
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 42  1  0
  7 43  1  0
 22 54  1  6
 16 49  1  1
 20 50  1  6
 13 48  1  0
 11 44  1  6
 12 45  1  0
 12 46  1  0
 12 47  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆N₆O₄S₂

Average Mass

538.6400 Da

Monoisotopic Mass

538.14570 Da

IUPAC Name

(4S,7R,8S,11R,18S)-4-benzyl-7,11,18-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

Traditional Name

(4S,7R,8S,11R,18S)-4-benzyl-7,11,18-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)[C@@]2([H])N=C(O[C@]2([H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H26N6O4S2/c1-12-24-30-18(11-37-24)21(33)28-16(9-15-7-5-4-6-8-15)23-31-19(14(3)35-23)22(34)27-13(2)25-29-17(10-36-25)20(32)26-12/h4-8,10-14,16,19H,9H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t12-,13+,14+,16-,19-/m0/s1

InChI Key

QCYRITGWCJOIEV-KQHRVAEHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Didemnum molle	Animalia	KNApSAcK
Nostoc sp.	JEOL database	Ploutno, A. et al, Tetrahedron 58, 9949 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.53	ALOGPS
logP	2.37	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.99	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.68 m³·mol⁻¹	ChemAxon
Polarizability	53.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ploutno, A. et al. (2002). Ploutno, A. et al, Tetrahedron 58, 9949 (2002). Tetrahedron.

Showing NP-Card for Banyascyclamide A (NP0024467)

MOL for NP0024467 (Banyascyclamide A)

3D MOL for NP0024467 (Banyascyclamide A)

3D SDF for NP0024467 (Banyascyclamide A)

3D-SDF for NP0024467 (Banyascyclamide A)

PDB for NP0024467 (Banyascyclamide A)

3D PDB for NP0024467 (Banyascyclamide A)

SMILES for NP0024467 (Banyascyclamide A)

INCHI for NP0024467 (Banyascyclamide A)

Structure for NP0024467 (Banyascyclamide A)

3D Structure for NP0024467 (Banyascyclamide A)