NP-MRD: Showing NP-Card for (-)-Actinomycin G2 (NP0077864)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-28 23:00:51 UTC

Updated at

2022-04-28 23:00:51 UTC

NP-MRD ID

NP0077864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Actinomycin G2

Description

N9-[(6S,9R,10R,13R,16S,18S,18aS)-11,18-dihydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10S,13S,18aS)-9-(chloromethyl)-11-hydroxy-2,5,6-trimethyl-1,4,7,14-tetraoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (-)-Actinomycin G2 is found in Streptomyces iakyrus DSM41873. Based on a literature review very few articles have been published on N9-[(6S,9R,10R,13R,16S,18S,18aS)-11,18-dihydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10S,13S,18aS)-9-(chloromethyl)-11-hydroxy-2,5,6-trimethyl-1,4,7,14-tetraoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201002D          

 91 97  0  0  1  0            999 V2000
    0.5216   -6.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2968   -6.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -7.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -6.5813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -7.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -6.0289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9324   -5.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -5.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -5.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -4.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9767   -4.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -3.4337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6601   -4.0903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3411   -4.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -5.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -5.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -3.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -2.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -4.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -2.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -3.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -1.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    0.5790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0732   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.3706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9369    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5748    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    3.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0300    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7100    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    0.1308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -5.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -3.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -4.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2628   -5.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -5.9607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6120   -6.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -3.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -7.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -6.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 44 64  1  0  0  0  0
 64 65  1  6  0  0  0
 65 66  1  0  0  0  0
 60 67  1  6  0  0  0
 59 68  1  0  0  0  0
 55 69  1  0  0  0  0
 52 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 51 72  1  0  0  0  0
 48 73  1  6  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 39 76  1  0  0  0  0
 36 77  1  0  0  0  0
 29 78  1  0  0  0  0
 13 79  1  1  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 10 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
  9 84  1  0  0  0  0
 84 85  1  1  0  0  0
 82 86  1  6  0  0  0
  6 87  1  0  0  0  0
  2 88  1  0  0  0  0
  1 89  1  6  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
M  END

     RDKit          3D

174180  0  0  0  0  0  0  0  0999 V2000
    0.0857   -7.2048   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -5.9758   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -4.7782   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -4.7948   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -3.7140   -2.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -3.8432   -2.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -5.2066   -3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -2.7018   -3.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -1.4807   -2.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -1.4154   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.0092   -1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.1928   -2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    0.7276   -1.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    1.6071   -0.5733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1582    1.9181    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    2.9269    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.2824    1.9847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.0262    2.5064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8184   -1.0666    1.7127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6163   -1.8156    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -2.0504    2.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645   -0.5357    3.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -1.1019    4.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0293   -0.4578    2.9404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1789   -1.1879    3.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6345   -0.6977    4.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3045   -1.0178    2.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003   -0.4826    1.2902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0243   -1.5564    0.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5714    0.4152    1.8987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1760    1.6158    2.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9061    1.9308    3.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0358    2.4771    1.8078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3065    2.8871    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8277    3.0772    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7158    2.6125   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9558    2.6244   -0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2287    2.1349   -1.8307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1633    2.1318   -2.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803    1.6848   -1.9991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7265    0.4495   -2.8660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6697   -0.6445   -2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    0.7040   -4.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378    2.7574   -2.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    3.2400   -3.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    3.1567   -1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    2.8761   -1.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6808    2.9261   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -2.4641   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -2.3739   -1.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -3.5224   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -3.5676   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -2.3836    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807   -2.6066    0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -1.0678    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.0208    0.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0400    0.2472   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    1.1747   -1.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.1782   -1.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5876    0.2138   -1.1736 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4356   -0.9869   -1.5480 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2909   -2.1699   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215   -1.4789   -2.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    1.2132   -2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930    0.7582   -3.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    2.4505   -2.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    3.6909   -2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621    4.7949   -1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7962    4.3642   -1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656    2.8394   -1.8946 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3351    2.3338   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0718    1.2749   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007    2.8433    0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3945    2.9050    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9812    3.3325    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947    3.2386    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    4.3329    3.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701    2.0600    3.5055 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    1.8975    4.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472    0.9305    3.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6401   -0.0563    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    1.3531    3.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557    2.2901    4.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    0.8394    2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -0.0633    2.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1348   -1.3835    2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -1.0256    4.3643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -4.8195    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -4.7446    0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213   -5.9765   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094   -7.0593   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -7.3253   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -8.1050   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -7.1294   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -5.3951   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -5.3110   -4.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -5.9650   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641   -2.8794   -3.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -0.5846   -3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.7369   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    1.0457   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459    1.8910    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    0.1600    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.5366    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -2.3018    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -2.6797    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -1.2433   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.4829    3.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -2.8802    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -1.5507    3.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928   -2.2635    3.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5274   -0.0057    4.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8709   -0.2331    5.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0705   -1.5532    5.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0597   -0.2847    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7976   -1.9793    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3674    0.0307    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289   -1.2451    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790    0.7454    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2302    2.7715    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0906    2.1655    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6090    3.8824    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1200    4.1690    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784    3.1329    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9150    2.9417   -3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2041    2.3679   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2574    1.1510   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900    1.3081   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976    0.0546   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2560   -1.0052   -3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3711   -0.3627   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671   -1.5807   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422    0.9474   -4.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077   -0.2892   -4.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    1.5175   -4.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    3.7020   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    3.0375   -2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    3.7969   -3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    2.0177   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -0.7363    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.9164    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -1.0107   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575    0.6803   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406   -0.7073   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -2.4416   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -2.0872    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -3.0722   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330   -0.9188   -3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545   -1.5097   -3.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -2.5685   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178    3.7853   -3.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    3.7364   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840    5.7448   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8264    4.7542   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3312    4.7850   -2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    4.7521   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5349    2.5990   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    1.9582    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302    2.9874    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    3.7898    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    2.8390    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    4.4084    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797    0.9159    4.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639    2.6474    4.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116    1.9397    5.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    0.4039    4.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    0.4170    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -0.7818    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4495   -0.6691    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    0.3641    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -1.9053    2.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -1.9955    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -4.8376    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -4.6038    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
 62 61  1  0
 61 63  1  0
 61 60  1  0
 60 59  1  0
 59 57  1  0
 57 58  2  0
 57 56  1  0
 56 55  1  0
 55 53  1  0
 53 54  2  0
 53 52  1  0
 52 88  2  0
 88 89  1  0
 88 90  1  0
 90 91  2  0
 90  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 47  1  0
 47 48  1  0
 47 46  1  0
 46 44  1  0
 44 45  2  0
 44 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 40 38  1  0
 38 39  1  0
 38 36  1  0
 36 37  2  0
 36 35  1  0
 35 33  1  0
 33 34  1  0
 33 31  1  0
 31 32  2  0
 31 30  1  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 27 25  1  0
 25 26  1  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 10 49  2  0
 49 50  1  0
 50 51  2  0
 56 85  1  0
 85 86  1  0
 86 87  1  0
 85 84  1  0
 84 82  1  0
 82 83  2  0
 82 80  1  0
 80 81  1  0
 80 78  1  0
 78 79  1  0
 78 76  1  0
 76 77  2  0
 76 75  1  0
 75 73  1  0
 73 74  1  0
 73 71  1  0
 71 72  2  0
 71 70  1  0
 70 69  1  0
 69 68  1  0
 68 67  1  0
 67 66  1  0
 66 64  1  0
 64 65  2  0
 64 60  1  0
 51 52  1  0
 66 70  1  0
 51  3  1  0
 49  5  1  0
 15 14  1  0
 24 30  1  0
 62145  1  0
 62146  1  0
 62147  1  0
 61144  1  6
 63148  1  0
 63149  1  0
 63150  1  0
 60143  1  1
 59142  1  0
 56141  1  1
 55140  1  0
 89173  1  0
 89174  1  0
  1 92  1  0
  1 93  1  0
  1 94  1  0
  7 95  1  0
  7 96  1  0
  7 97  1  0
  8 98  1  0
  9 99  1  0
 13100  1  0
 14101  1  1
 47136  1  1
 48137  1  0
 48138  1  0
 48139  1  0
 40128  1  1
 41129  1  1
 42130  1  0
 42131  1  0
 42132  1  0
 43133  1  0
 43134  1  0
 43135  1  0
 39125  1  0
 39126  1  0
 39127  1  0
 35123  1  0
 35124  1  0
 34120  1  0
 34121  1  0
 34122  1  0
 30119  1  6
 28117  1  6
 29118  1  0
 27115  1  0
 27116  1  0
 25111  1  1
 26112  1  0
 26113  1  0
 26114  1  0
 18103  1  1
 17102  1  0
 19104  1  6
 20105  1  0
 20106  1  0
 20107  1  0
 21108  1  0
 21109  1  0
 21110  1  0
 85170  1  1
 86171  1  0
 86172  1  0
 80166  1  1
 81167  1  0
 81168  1  0
 81169  1  0
 79163  1  0
 79164  1  0
 79165  1  0
 75161  1  0
 75162  1  0
 74158  1  0
 74159  1  0
 74160  1  0
 70157  1  6
 69155  1  0
 69156  1  0
 68153  1  0
 68154  1  0
 67151  1  0
 67152  1  0
M  END


  Mrv1652304292201002D          

 91 97  0  0  1  0            999 V2000
    0.5216   -6.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2968   -6.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -7.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -7.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -6.5813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -7.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -6.0289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9324   -5.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -5.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -5.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -4.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9767   -4.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -3.4337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6601   -4.0903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3411   -4.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -5.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -5.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -3.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -2.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -4.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -2.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -3.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -1.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    0.5790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0732   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.3706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9369    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5748    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    3.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.8616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0300    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7100    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    0.1308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957   -5.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946   -3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -3.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -4.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2628   -5.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736   -5.9607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6120   -6.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -3.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -7.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -6.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 44 64  1  0  0  0  0
 64 65  1  6  0  0  0
 65 66  1  0  0  0  0
 60 67  1  6  0  0  0
 59 68  1  0  0  0  0
 55 69  1  0  0  0  0
 52 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 51 72  1  0  0  0  0
 48 73  1  6  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 39 76  1  0  0  0  0
 36 77  1  0  0  0  0
 29 78  1  0  0  0  0
 13 79  1  1  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 10 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
  9 84  1  0  0  0  0
 84 85  1  1  0  0  0
 82 86  1  6  0  0  0
  6 87  1  0  0  0  0
  2 88  1  0  0  0  0
  1 89  1  6  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(C)=C3OC4=C(C)C=CC(C(=O)N[C@@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6[C@@H](O)C[C@H](C)N6C(=O)[C@H](NC5=O)C(C)C)=C4N=C23)[C@@H](CCl)OC(=O)[C@@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H83ClN12O17/c1-25(2)41-57(84)73-20-16-17-34(73)56(83)69(12)23-37(76)71(14)31(10)60(87)90-36(22-62)45(55(82)65-41)68-53(80)39-40(63)49(78)30(9)51-46(39)64-44-33(19-18-28(7)50(44)91-51)52(79)67-43-32(11)89-61(88)47(27(5)6)72(15)38(77)24-70(13)59(86)48-35(75)21-29(8)74(48)58(85)42(26(3)4)66-54(43)81/h18-19,25-27,29,31-32,34-36,41-43,45,47-48,75H,16-17,20-24,63H2,1-15H3,(H,65,82)(H,66,81)(H,67,79)(H,68,80)/t29-,31+,32+,34-,35-,36+,41-,42+,43+,45-,47-,48-/m0/s1

> <INCHI_KEY>
WEFMEGRJLFICCN-OYMTXHHOSA-N

> <FORMULA>
C61H83ClN12O17

> <MOLECULAR_WEIGHT>
1291.85

> <EXACT_MASS>
1290.568767

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
132.20294280795287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N9-[(6S,9R,10R,13R,16S,18S,18aS)-18-hydroxy-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10S,13S,18aS)-9-(chloromethyl)-2,5,6-trimethyl-1,4,7,11,14-pentaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
-1.4078183736666647

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.068693334596386

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.484523899649801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1033329939715406

> <JCHEM_POLAR_SURFACE_AREA>
375.77000000000004

> <JCHEM_REFRACTIVITY>
327.5074

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N9-[(6S,9R,10R,13R,16S,18S,18aS)-18-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10S,13S,18aS)-9-(chloromethyl)-13-isopropyl-2,5,6-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.974 -11.702   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.554 -11.896   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.149 -13.316   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.217 -14.542   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.677 -13.511   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.609 -12.285   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.137 -12.480   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.732 -13.900   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.069 -11.254   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.474  -9.834   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.946  -9.639   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.014 -10.865   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.351  -8.219   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.823  -8.024   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.228  -6.604   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.160  -5.378   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.300  -6.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.232  -7.635   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.637  -9.056   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.569 -10.281   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.097 -10.087   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.848  -6.793   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.895  -4.989   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.423  -4.795   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.018  -3.374   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.355  -6.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.760  -7.441   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.692  -8.666   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.220  -8.472   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.815  -7.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.883  -5.826   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.478  -4.406   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.006  -4.211   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.938  -5.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.343  -6.857   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.466  -5.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.061  -3.822   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.589  -3.628   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.129  -2.596   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.601  -2.791   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.669  -1.565   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.141  -1.760   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       7.264  -0.145   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       6.332   1.081   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.737  -0.339   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.770  -1.879   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       4.209  -0.534   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       3.277   0.692   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.749   0.497   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.154  -0.923   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       0.817   1.723   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       1.412   3.143   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.940   3.338   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.872   2.112   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       3.535   4.758   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       5.063   4.953   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.658   6.373   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.726   7.599   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0       7.186   6.567   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       8.118   5.342   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.523   3.921   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.995   3.727   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.455   2.696   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.860   1.275   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.792   0.050   0.000  0.00  0.00           C+0
HETATM   66 Cl   UNK     0      10.320   0.244   0.000  0.00  0.00          Cl+0
HETATM   67  C   UNK     0       9.646   5.536   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.781   7.988   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.603   5.984   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.245   4.148   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.071   3.349   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.718   1.850   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.681  -0.728   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.560  -1.784   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.614  -1.954   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0       9.724  -1.176   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      10.398  -6.468   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.152  -9.698   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -4.283  -6.993   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -3.688  -5.573   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -5.811  -7.188   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -6.641  -8.829   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -7.957  -9.628   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -7.604 -11.127   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -8.609 -12.293   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -6.513  -7.294   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -4.205 -13.705   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -1.486 -10.670   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       1.906 -12.927   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       3.434 -12.733   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       1.311 -14.348   0.000  0.00  0.00           C+0
CONECT    1    2   20   89                                                  
CONECT    2    1    3   88                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   87                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   84                                                  
CONECT   10    9   11   82                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   79                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19    1   21                                                  
CONECT   21   20                                                            
CONECT   22   18                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   78                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37   77                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   76                                                  
CONECT   40   39   33   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   64                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   73                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   72                                                  
CONECT   52   51   53   70                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   69                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   68                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   44   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   60                                                            
CONECT   68   59                                                            
CONECT   69   55                                                            
CONECT   70   52   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   51                                                       
CONECT   73   48   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   39                                                            
CONECT   77   36                                                            
CONECT   78   29                                                            
CONECT   79   13   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   10   83   86                                                  
CONECT   83   82   84                                                       
CONECT   84   83    9   85                                                  
CONECT   85   84                                                            
CONECT   86   82                                                            
CONECT   87    6                                                            
CONECT   88    2                                                            
CONECT   89    1   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  194    0
END

View in JSmol

Synonyms

Value

Source

N9-[(6S,9R,10R,13R,16S,18S,18AS)-11,18-dihydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10S,13S,18as)-9-(chloromethyl)-11-hydroxy-2,5,6-trimethyl-1,4,7,14-tetraoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate

Generator

Chemical Formula

C₆₁H₈₃ClN₁₂O₁₇

Average Mass

1291.8500 Da

Monoisotopic Mass

1290.56877 Da

IUPAC Name

N9-[(6S,9R,10R,13R,16S,18S,18aS)-18-hydroxy-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10S,13S,18aS)-9-(chloromethyl)-2,5,6-trimethyl-1,4,7,11,14-pentaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

Traditional Name

N9-[(6S,9R,10R,13R,16S,18S,18aS)-18-hydroxy-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10S,13S,18aS)-9-(chloromethyl)-13-isopropyl-2,5,6-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(C)=C3OC4=C(C)C=CC(C(=O)N[C@@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6[C@@H](O)C[C@H](C)N6C(=O)[C@H](NC5=O)C(C)C)=C4N=C23)[C@@H](CCl)OC(=O)[C@@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C61H83ClN12O17/c1-25(2)41-57(84)73-20-16-17-34(73)56(83)69(12)23-37(76)71(14)31(10)60(87)90-36(22-62)45(55(82)65-41)68-53(80)39-40(63)49(78)30(9)51-46(39)64-44-33(19-18-28(7)50(44)91-51)52(79)67-43-32(11)89-61(88)47(27(5)6)72(15)38(77)24-70(13)59(86)48-35(75)21-29(8)74(48)58(85)42(26(3)4)66-54(43)81/h18-19,25-27,29,31-32,34-36,41-43,45,47-48,75H,16-17,20-24,63H2,1-15H3,(H,65,82)(H,66,81)(H,67,79)(H,68,80)/t29-,31+,32+,34-,35-,36+,41-,42+,43+,45-,47-,48-/m0/s1

InChI Key

WEFMEGRJLFICCN-OYMTXHHOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces iakyrus DSM41873	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Phenoxazine
Macrolide lactam
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic ketone
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
Alkyl halide
Alkyl chloride
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.34	ALOGPS
logP	-1.4	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.48	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	375.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	327.51 m³·mol⁻¹	ChemAxon
Polarizability	132.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162890391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Actinomycin G2 (NP0077864)

MOL for NP0077864 ((-)-Actinomycin G2)

3D MOL for NP0077864 ((-)-Actinomycin G2)

3D SDF for NP0077864 ((-)-Actinomycin G2)

3D-SDF for NP0077864 ((-)-Actinomycin G2)

PDB for NP0077864 ((-)-Actinomycin G2)

3D PDB for NP0077864 ((-)-Actinomycin G2)

SMILES for NP0077864 ((-)-Actinomycin G2)

INCHI for NP0077864 ((-)-Actinomycin G2)

Structure for NP0077864 ((-)-Actinomycin G2)

3D Structure for NP0077864 ((-)-Actinomycin G2)