NP-MRD: Showing NP-Card for Actinomycin Z5 (NP0080997)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 01:59:15 UTC

Updated at

2022-04-29 01:59:15 UTC

NP-MRD ID

NP0080997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Actinomycin Z5

Description

N1-[(6S,9R,10S,13S,16S,18aR)-9-(chloromethyl)-11-hydroxy-2,5,6,16-tetramethyl-1,4,7,14,17-pentaoxo-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]-N9-[(6R,9R,10S,13R,16R,18aS)-11-hydroxy-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]-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 Z5 is found in Streptomyces fradiae. Based on a literature review very few articles have been published on N1-[(6S,9R,10S,13S,16S,18aR)-9-(chloromethyl)-11-hydroxy-2,5,6,16-tetramethyl-1,4,7,14,17-pentaoxo-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]-N9-[(6R,9R,10S,13R,16R,18aS)-11-hydroxy-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]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203592D          

 92 98  0  0  1  0            999 V2000
   15.6855    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6321    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8326    2.3302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3919    3.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9190    3.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7154    4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5675    2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839    2.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1269    3.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3025    3.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    3.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    2.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9759    1.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4166    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0329    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4736   -0.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2979   -0.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6816    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2409    0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5059    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8896    0.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4489    1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7139    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7386   -1.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0899   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5306   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2656   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352    2.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267    2.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    3.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9528    4.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443    4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6313    3.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1358    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    5.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    5.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    4.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    2.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5791    1.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2137    1.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0745    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -0.8131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7962   -1.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3007    0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -0.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4838    0.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923    0.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    1.8225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1706    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1629    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    0.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9875    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5781    2.2025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    4.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404    6.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4573    5.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5105    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3349    4.4554    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  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
 13 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 35 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 53 72  1  0  0  0  0
 72 73  2  0  0  0  0
 70 74  1  6  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 67 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 66 80  1  0  0  0  0
 77 81  1  6  0  0  0
 63 82  1  0  0  0  0
 59 83  1  0  0  0  0
 58 84  1  6  0  0  0
 54 85  1  6  0  0  0
 85 86  1  0  0  0  0
 48 87  1  0  0  0  0
 45 88  1  0  0  0  0
 38 89  1  0  0  0  0
  9 90  1  6  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
M  END

     RDKit          3D

175181  0  0  0  0  0  0  0  0999 V2000
    0.6206   -0.4222    6.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.5623    5.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.5654    4.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.7029    5.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    2.7281    4.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    3.9637    4.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    4.1706    6.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    5.0411    3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    4.8846    2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    3.6547    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    3.2918    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    3.8190   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266    2.3148    0.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    1.6919   -0.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2116    0.2719   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -0.1460   -0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.7584   -0.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -1.3802   -1.8132 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0746   -1.7525   -3.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4406   -0.5611   -3.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -2.8545   -2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -2.6701   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -3.6973   -2.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497   -2.8797   -0.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.9772    0.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3361   -2.7934    1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -4.2288    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -4.1468   -0.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6634   -5.3025   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   -1.9301    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -2.8809    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151   -1.0894    0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618   -0.6502    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103   -0.5714   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957   -0.2979   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122   -1.3894   -2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011    0.8522   -2.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    0.8563   -4.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    2.0492   -2.1629 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9758    2.5389   -0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4349    2.7484   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    1.8417    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786    1.8635   -2.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637    1.5699   -3.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    1.9877   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    2.5264   -1.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4777    3.6691   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    2.5848    2.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.4474    2.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    0.3762    3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.7813    2.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -0.9391    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -2.1288    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1664    0.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.4649   -0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7535    1.2707   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    2.4235   -0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    0.8313    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794   -0.3481    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0520   -1.4993    1.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8245   -2.7623    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734   -1.1203    2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0121   -0.1591    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    0.7190    1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2652   -0.7132    0.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1648   -1.2977    1.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2001   -0.3276    2.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7634   -2.4603    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9725   -3.5959    1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0678   -1.8819   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9976   -0.8179   -0.4810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2857   -1.2534   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5581   -2.2576   -1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4177   -0.5423   -2.8980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5487   -1.3153   -4.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4611    0.8691   -2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3087    1.6364   -2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4272    2.0147   -1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237    2.0172   -3.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    3.4825   -3.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    1.2326   -3.8468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9612    2.0662   -4.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -0.0433   -3.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606   -1.0360   -3.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -0.1914   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -0.5346   -1.5672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4451   -0.7839   -2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -1.9188   -3.6619 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -1.8876    3.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -3.1086    3.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -1.7453    4.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -2.7445    5.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -0.4190    7.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -1.2463    7.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.5174    6.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    3.7927    6.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    3.6689    6.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    5.2585    6.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    6.0097    4.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422    5.6911    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    1.9378    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.8805   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.2776    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -0.7803   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -2.1671   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.3746   -3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -0.4846   -3.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -0.7933   -4.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -2.5038   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -3.1073   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -3.7189   -3.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -1.0359    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9098   -2.5599    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -2.6378    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -4.8455    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -4.6798    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -3.9903   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -5.0526   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -6.1751   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -5.5856   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3827   -1.4144    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    0.2477    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3647   -0.5298    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693   -1.4129   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5963    0.2389   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    1.8481   -4.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108    0.7230   -4.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    0.0811   -4.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.8949   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728    3.6166   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016    2.4606   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6480    3.7761   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286    2.0613    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    2.5828    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    1.2203    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    1.1716   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    3.1541   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    3.2953    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    4.3658   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    4.2755   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    1.1166    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    1.1885   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    1.4534    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7082   -0.7254   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407   -1.6976    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908   -3.5325    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -3.2308    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8731   -2.7018    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -1.0336    3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -1.9715    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -0.2474    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6670   -1.7147    2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5664   -0.6213    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7858    0.6802    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0246   -0.3159    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0710   -2.6515   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0768   -1.4410   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5813    0.1347   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0666   -0.6909   -4.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6221   -1.3646   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -2.2850   -4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744    1.1936   -4.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994    1.2161   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619    3.9672   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    3.6605   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943    3.9062   -4.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625    1.0057   -4.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    2.9643   -4.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    1.4830   -5.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.3491   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.5176   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    0.1378   -2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -1.3404   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -3.8585    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -3.3111    2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10 48  2  0
 48 49  1  0
 49 50  2  0
 50  3  1  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
  3  2  2  0
  2  1  1  0
  2 91  1  0
 91 92  2  0
 91 89  1  0
 89 90  1  0
 89 51  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 86  1  0
 86 87  1  0
 87 88  1  0
 86 85  1  0
 85 83  1  0
 83 84  2  0
 83 81  1  0
 81 82  1  0
 81 79  1  0
 79 80  1  0
 79 77  1  0
 77 78  2  0
 77 76  1  0
 76 74  1  0
 74 75  1  0
 74 72  1  0
 72 73  2  0
 72 71  1  0
 71 70  1  0
 70 68  1  0
 68 69  2  0
 68 66  1  0
 66 67  1  0
 66 65  1  0
 65 63  1  0
 63 64  2  0
 63 59  1  0
 59 58  1  0
 58 56  1  0
 56 57  2  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 14 46  1  0
 46 47  1  0
 46 45  1  0
 45 43  1  0
 43 44  2  0
 43 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 37  1  0
 37 38  1  0
 37 35  1  0
 35 36  2  0
 35 34  1  0
 34 32  1  0
 32 33  1  0
 32 30  1  0
 30 31  2  0
 30 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 24  1  0
 24 22  1  0
 22 23  2  0
 22 18  1  0
  9 10  1  0
 56 55  1  0
 24 25  1  0
  5 48  1  0
 65 71  1  0
 51 50  1  0
 20106  1  0
 20107  1  0
 20108  1  0
 19105  1  6
 21109  1  0
 21110  1  0
 21111  1  0
 18104  1  6
 17103  1  0
 14102  1  6
 13101  1  0
  7 96  1  0
  7 97  1  0
  7 98  1  0
  8 99  1  0
  9100  1  0
  1 93  1  0
  1 94  1  0
  1 95  1  0
 90174  1  0
 90175  1  0
 54141  1  0
 55142  1  6
 86171  1  1
 87172  1  0
 87173  1  0
 81167  1  6
 82168  1  0
 82169  1  0
 82170  1  0
 80164  1  0
 80165  1  0
 80166  1  0
 76162  1  0
 76163  1  0
 75159  1  0
 75160  1  0
 75161  1  0
 71158  1  6
 70156  1  0
 70157  1  0
 66152  1  1
 67153  1  0
 67154  1  0
 67155  1  0
 59144  1  6
 58143  1  0
 60145  1  6
 61146  1  0
 61147  1  0
 61148  1  0
 62149  1  0
 62150  1  0
 62151  1  0
 46137  1  6
 47138  1  0
 47139  1  0
 47140  1  0
 39129  1  6
 40130  1  6
 41131  1  0
 41132  1  0
 41133  1  0
 42134  1  0
 42135  1  0
 42136  1  0
 38126  1  0
 38127  1  0
 38128  1  0
 34124  1  0
 34125  1  0
 33121  1  0
 33122  1  0
 33123  1  0
 25112  1  6
 26113  1  0
 26114  1  0
 27115  1  0
 27116  1  0
 28117  1  1
 29118  1  0
 29119  1  0
 29120  1  0
M  END


  Mrv1652304292203592D          

 92 98  0  0  1  0            999 V2000
   15.6855    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6321    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8326    2.3302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3919    3.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9190    3.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7154    4.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5675    2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839    2.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1269    3.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3025    3.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    3.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    2.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9759    1.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4166    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0329    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4736   -0.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2979   -0.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6816    0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2409    0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5059    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8896    0.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4489    1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    1.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7139    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7386   -1.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0899   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5306   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2656   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352    2.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267    2.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    3.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9528    4.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443    4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6313    3.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1358    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    5.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    5.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    4.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    2.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5791    1.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2137    1.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0745    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -0.8131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7962   -1.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3007    0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -0.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4838    0.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923    0.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    1.8225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1706    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1629    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497    0.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9875    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5781    2.2025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    4.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404    6.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4573    5.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5105    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3349    4.4554    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  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
 13 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 35 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 53 72  1  0  0  0  0
 72 73  2  0  0  0  0
 70 74  1  6  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 67 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 66 80  1  0  0  0  0
 77 81  1  6  0  0  0
 63 82  1  0  0  0  0
 59 83  1  0  0  0  0
 58 84  1  6  0  0  0
 54 85  1  6  0  0  0
 85 86  1  0  0  0  0
 48 87  1  0  0  0  0
 45 88  1  0  0  0  0
 38 89  1  0  0  0  0
  9 90  1  6  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1NC(=O)[C@@H](NC(=O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(=O)N[C@H]2[C@H](CCl)OC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@H]3CC(=O)[C@H](C)N3C(=O)[C@@H](NC2=O)C(C)C)[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CC[C@@H](C)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H83ClN12O17/c1-25(2)43-59(86)74-29(8)18-20-35(74)57(84)70(13)24-40(78)73(16)49(27(5)6)62(89)90-33(12)45(55(82)66-43)68-53(80)34-19-17-28(7)51-46(34)65-48-41(42(64)50(79)30(9)52(48)92-51)54(81)69-47-38(22-63)91-61(88)32(11)72(15)39(77)23-71(14)58(85)36-21-37(76)31(10)75(36)60(87)44(26(3)4)67-56(47)83/h17,19,25-27,29,31-33,35-36,38,43-45,47,49H,18,20-24,64H2,1-16H3,(H,66,82)(H,67,83)(H,68,80)(H,69,81)/t29-,31+,32+,33-,35+,36-,38+,43-,44+,45+,47+,49-/m1/s1

> <INCHI_KEY>
QCPYDNQMTFHQKJ-CXNUAKGKSA-N

> <FORMULA>
C62H83ClN12O17

> <MOLECULAR_WEIGHT>
1303.86

> <EXACT_MASS>
1302.568767

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
132.33151482318002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-[(6S,9R,10S,13S,16S,18aR)-9-(chloromethyl)-2,5,6,16-tetramethyl-1,4,7,11,14,17-hexaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6R,9R,10S,13R,16R,18aS)-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]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
-0.35120339499999476

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.07319822540821

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.479539037605651

> <JCHEM_PKA_STRONGEST_BASIC>
-1.176905224170449

> <JCHEM_POLAR_SURFACE_AREA>
372.60999999999996

> <JCHEM_REFRACTIVITY>
330.9184

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-[(6S,9R,10S,13S,16S,18aR)-9-(chloromethyl)-13-isopropyl-2,5,6,16-tetramethyl-1,4,7,11,14,17-hexaoxo-octahydro-3H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6R,9R,10S,13R,16R,18aS)-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]-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      29.280   6.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.180   4.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.687   4.350   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      26.865   5.652   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      27.849   6.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.469   8.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.326   5.590   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      24.610   4.227   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.503   6.892   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      22.965   6.831   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      22.249   5.467   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.766   5.884   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.071   4.165   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.355   2.802   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.178   1.500   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      22.461   0.137   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.923   0.075   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.284  -1.165   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      24.823  -1.104   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      25.539   0.260   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.716   1.562   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.078   0.321   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      27.794   1.684   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      26.971   2.986   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.433   2.925   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.333   1.746   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.645  -2.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.568  -2.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.390  -3.830   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.029  -2.590   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.816   2.741   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      21.532   4.104   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      20.348   5.088   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.903   4.554   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.608   6.606   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.052   7.140   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.312   8.658   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.127   9.642   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.683   9.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.423   7.590   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      17.978   7.056   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      16.794   8.040   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.054   9.558   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.498  10.092   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.869  10.542   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.424  10.008   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.240  10.992   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.165   8.490   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.349   7.506   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.089   5.988   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.645   5.454   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      16.274   5.004   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      16.014   3.486   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.199   2.502   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.939   0.984   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      18.124   0.000   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      19.568   0.534   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      17.864  -1.518   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      16.419  -2.052   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      15.235  -1.068   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      15.495   0.450   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.790  -1.602   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      12.606  -0.618   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      11.161  -1.152   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      10.901  -2.670   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.977  -0.168   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      10.236   1.350   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      11.681   1.884   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      12.866   0.900   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      11.941   3.402   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      13.385   3.936   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      14.570   2.952   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      14.310   1.434   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      10.756   4.386   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      11.016   5.904   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.312   3.852   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.873   2.066   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.771   0.991   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       6.253   1.251   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       8.453  -0.390   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.651   3.590   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      12.346  -2.136   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      16.160  -3.570   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      19.049  -2.502   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      18.643   3.036   0.000  0.00  0.00           C+0
HETATM   86 Cl   UNK     0      19.746   4.111   0.000  0.00  0.00          Cl+0
HETATM   87  N   UNK     0      12.720   7.956   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0      16.129  12.060   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      21.387  11.160   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      25.220   8.255   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      24.397   9.557   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      26.758   8.317   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   90                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   19                                                            
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   14                                                            
CONECT   32   13   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   89                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46   88                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   87                                                  
CONECT   49   48   42   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   72                                                  
CONECT   54   53   55   85                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   84                                                  
CONECT   59   58   60   83                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   82                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   80                                                  
CONECT   67   66   68   77                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   74                                                  
CONECT   71   70   72                                                       
CONECT   72   71   53   73                                                  
CONECT   73   72                                                            
CONECT   74   70   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   67   78   81                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   66                                                       
CONECT   81   77                                                            
CONECT   82   63                                                            
CONECT   83   59                                                            
CONECT   84   58                                                            
CONECT   85   54   86                                                       
CONECT   86   85                                                            
CONECT   87   48                                                            
CONECT   88   45                                                            
CONECT   89   38                                                            
CONECT   90    9   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END

View in JSmol

Synonyms

Value

Source

N1-[(6S,9R,10S,13S,16S,18AR)-9-(chloromethyl)-11-hydroxy-2,5,6,16-tetramethyl-1,4,7,14,17-pentaoxo-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]-N9-[(6R,9R,10S,13R,16R,18as)-11-hydroxy-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]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate

Generator

Chemical Formula

C₆₂H₈₃ClN₁₂O₁₇

Average Mass

1303.8600 Da

Monoisotopic Mass

1302.56877 Da

IUPAC Name

N1-[(6S,9R,10S,13S,16S,18aR)-9-(chloromethyl)-2,5,6,16-tetramethyl-1,4,7,11,14,17-hexaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6R,9R,10S,13R,16R,18aS)-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]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

Traditional Name

N1-[(6S,9R,10S,13S,16S,18aR)-9-(chloromethyl)-13-isopropyl-2,5,6,16-tetramethyl-1,4,7,11,14,17-hexaoxo-octahydro-3H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N9-[(6R,9R,10S,13R,16R,18aS)-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]-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=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(=O)N[C@H]2[C@H](CCl)OC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@H]3CC(=O)[C@H](C)N3C(=O)[C@@H](NC2=O)C(C)C)[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CC[C@@H](C)N2C1=O

InChI Identifier

InChI=1S/C62H83ClN12O17/c1-25(2)43-59(86)74-29(8)18-20-35(74)57(84)70(13)24-40(78)73(16)49(27(5)6)62(89)90-33(12)45(55(82)66-43)68-53(80)34-19-17-28(7)51-46(34)65-48-41(42(64)50(79)30(9)52(48)92-51)54(81)69-47-38(22-63)91-61(88)32(11)72(15)39(77)23-71(14)58(85)36-21-37(76)31(10)75(36)60(87)44(26(3)4)67-56(47)83/h17,19,25-27,29,31-33,35-36,38,43-45,47,49H,18,20-24,64H2,1-16H3,(H,66,82)(H,67,83)(H,68,80)(H,69,81)/t29-,31+,32+,33-,35+,36-,38+,43-,44+,45+,47+,49-/m1/s1

InChI Key

QCPYDNQMTFHQKJ-CXNUAKGKSA-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 fradiae	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
3-pyrrolidone
Pyrrolidone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic ketone
Lactone
Lactam
Ketone
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
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	2.69	ALOGPS
logP	-0.35	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.48	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	372.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	330.92 m³·mol⁻¹	ChemAxon
Polarizability	132.33 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

162882497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Actinomycin Z5 (NP0080997)

MOL for NP0080997 (Actinomycin Z5)

3D MOL for NP0080997 (Actinomycin Z5)

3D SDF for NP0080997 (Actinomycin Z5)

3D-SDF for NP0080997 (Actinomycin Z5)

PDB for NP0080997 (Actinomycin Z5)

3D PDB for NP0080997 (Actinomycin Z5)

SMILES for NP0080997 (Actinomycin Z5)

INCHI for NP0080997 (Actinomycin Z5)

Structure for NP0080997 (Actinomycin Z5)

3D Structure for NP0080997 (Actinomycin Z5)