NP-MRD: Showing NP-Card for Anabaenopeptin SA11 (NP0015718)

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Record Information

Version

2.0

Created at

2021-01-06 00:54:40 UTC

Updated at

2021-07-15 17:20:44 UTC

NP-MRD ID

NP0015718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anabaenopeptin SA11

Provided By

NPAtlas

Description

Anabaenopeptin SA11 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Anabaenopeptin SA11 is found in Nostoc sp. Based on a literature review very few articles have been published on Anabaenopeptin SA11.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

121124  0  0  0  0            999 V2000
   -2.3942    5.1590    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5626    0.9774    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6955   -1.1580    1.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -1.0743    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107113D          

121124  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0015718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H58ClN7O10/c1-4-27(2)39-42(59)49-35(21-15-28-13-18-31(54)19-14-28)43(60)53(3)26-38(56)48-34(20-16-30-17-22-37(55)32(46)24-30)40(57)47-23-9-8-12-33(41(58)52-39)50-45(63)51-36(44(61)62)25-29-10-6-5-7-11-29/h5-7,10-11,13-14,17-19,22,24,27,33-36,39,54-55H,4,8-9,12,15-16,20-21,23,25-26H2,1-3H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)/t27-,33-,34+,35+,36+,39+/m1/s1

> <INCHI_KEY>
UXQIEZUCKOUNCO-ADGXWODGSA-N

> <FORMULA>
C45H58ClN7O10

> <MOLECULAR_WEIGHT>
892.45

> <EXACT_MASS>
891.3933688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
94.69040157051742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.783235186333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.928864460587993

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8174016875551184

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890023783905

> <JCHEM_POLAR_SURFACE_AREA>
255.6

> <JCHEM_REFRACTIVITY>
233.2199

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   -2.3942    5.1590    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    4.8812   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    3.5706   -1.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9335    3.6804   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    2.3393   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0168    2.0773    0.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    0.9774    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    1.2038    2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.4515    0.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6955   -1.1580    1.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -1.0743    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -0.3600   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -1.7639    1.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4510   -1.6146    0.8721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8750   -2.8269    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261   -2.6831   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3594   -3.1190    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6301   -2.9750   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7661   -2.3663   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6627   -1.9156   -2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4178   -2.0753   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415   -1.1959    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8833   -1.0661    3.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6814   -0.9428    1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -1.1178    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.6065    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.1768    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -2.8407    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -3.5881    0.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -3.0950   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -3.3080   -2.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.3409   -1.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0460   -3.4069   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -4.4396   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -5.5011   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -6.6648   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -7.6370   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -7.4814   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480   -8.4547   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772   -6.3094   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170   -6.0801    0.3086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -5.3458   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -1.6673    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -0.2787    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    0.1896    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    0.7635    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    1.7161   -0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    1.2847   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.394   5.159   0.388  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.060   4.881  -1.022  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.383   3.571  -1.613  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.934   3.680  -3.120  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746   2.339  -1.058  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.017   2.077   0.313  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.563   0.977   1.082  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.082   1.204   2.219  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.610  -0.452   0.647  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.696  -1.158   1.302  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.009  -1.074   0.816  0.00  0.00           C+0
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HETATM   14  C   UNK     0      -6.451  -1.615   0.872  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.875  -2.827   0.108  0.00  0.00           C+0
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HETATM   17  C   UNK     0      -9.359  -3.119   0.213  0.00  0.00           C+0
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HETATM   25  C   UNK     0      -0.287  -1.118   0.785  0.00  0.00           C+0
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HETATM   27  C   UNK     0       0.416  -3.177   1.855  0.00  0.00           C+0
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HETATM   33  C   UNK     0       5.046  -3.407  -1.311  0.00  0.00           C+0
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HETATM   50  O   UNK     0       3.869   3.873  -1.383  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.703   3.342  -0.502  0.00  0.00           C+0
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HETATM   94  H   UNK     0       2.492  -3.284   2.282  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.802  -4.608   0.275  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.942  -1.651  -1.890  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.019  -2.852  -1.264  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.892  -3.835  -2.310  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.123  -5.003  -0.146  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.362  -4.021   0.765  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.782  -6.790  -1.499  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.514  -8.533  -1.894  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.976  -8.275  -0.799  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.633  -4.422   0.480  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.573  -2.292   1.040  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.490   1.257   1.311  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.470   0.342   0.170  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.184   0.358  -1.520  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.122   1.182  -2.773  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.457   2.051  -1.929  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.653   4.482  -0.615  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.309   2.059   1.250  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.250   3.421   0.989  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.269   3.625   1.681  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.990   3.585   2.894  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.374   5.383   2.982  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.088   7.856   2.919  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.037  10.007   0.967  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.464   8.130   0.417  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.773   5.732   0.478  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.115   3.248  -2.483  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67   68                                             
CONECT    3    2    4    5   69                                             
CONECT    4    3   70   71   72                                             
CONECT    5    3    6   62   73                                             
CONECT    6    5    7   74                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25   75                                             
CONECT   10    9   11   76                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   77                                                  
CONECT   14   13   15   22   78                                             
CONECT   15   14   16   79   80                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   81                                                  
CONECT   18   17   19   82                                                  
CONECT   19   18   20   83                                                  
CONECT   20   19   21   84                                                  
CONECT   21   20   16   85                                                  
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   86                                                       
CONECT   25    9   26   87   88                                             
CONECT   26   25   27   89   90                                             
CONECT   27   26   28   91   92                                             
CONECT   28   27   29   93   94                                             
CONECT   29   28   30   95                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43   96                                             
CONECT   33   32   34   97   98                                             
CONECT   34   33   35   99  100                                             
CONECT   35   34   36   42                                                  
CONECT   36   35   37  101                                                  
CONECT   37   36   38  102                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38  103                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35  104                                                  
CONECT   43   32   44  105                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  106  107                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  108  109  110                                             
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   61  111                                             
CONECT   52   51   53  112  113                                             
CONECT   53   52   54  114  115                                             
CONECT   54   53   55   60                                                  
CONECT   55   54   56  116                                                  
CONECT   56   55   57  117                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57  118                                                       
CONECT   59   57   60  119                                                  
CONECT   60   59   54  120                                                  
CONECT   61   51   62  121                                                  
CONECT   62   61   63    5                                                  
CONECT   63   62                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   39                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   53                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
CONECT  118   58                                                            
CONECT  119   59                                                            
CONECT  120   60                                                            
CONECT  121   61                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  248    0
END

RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   -2.3942    5.1590    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    4.8812   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    3.5706   -1.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9335    3.6804   -3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    2.3393   -1.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0168    2.0773    0.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    0.9774    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    1.2038    2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.4515    0.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6955   -1.1580    1.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -1.0743    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -0.3600   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -1.7639    1.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4510   -1.6146    0.8721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8750   -2.8269    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261   -2.6831   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3594   -3.1190    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6301   -2.9750   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7661   -2.3663   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6627   -1.9156   -2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4178   -2.0753   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8833   -1.0661    3.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6814   -0.9428    1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -1.1178    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.6065    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -3.1768    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -2.8407    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -3.5881    0.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -3.0950   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -3.3080   -2.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.3409   -1.0075 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0460   -3.4069   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -4.4396   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -5.5011   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -6.6648   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -7.6370   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -7.4814   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480   -8.4547   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772   -6.3094   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0170   -6.0801    0.3086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -5.3458   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -1.6673    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -0.2787    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    0.1896    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    0.7635    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    1.7161   -0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    1.2847   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    2.9942   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    3.8732   -1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    3.3423   -0.5025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3450    3.0924    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    3.9038    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    5.3414    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    6.0006    2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    7.3580    2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    8.1285    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    9.5107    1.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    7.5074    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    6.1082    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.8857   -1.5146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    2.1185   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.9309   -2.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    4.8111    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    4.8887    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    6.3035    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4863    5.7141   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    3.4794   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    4.3640   -3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    2.6668   -3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    4.1371   -3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177    1.5103   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    2.7480    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -0.3843   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9943   -2.3921    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923   -0.7843    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888   -2.9479   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8261   -3.7724    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2894   -3.6000    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4907   -3.3242    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7505   -2.2449   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7642   -1.4341   -3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -1.7291   -2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1015   -0.1809    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -0.8171   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.7775    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -2.9796   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4923   -3.2835    2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -4.6082    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -1.6514   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -2.8516   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -3.8352   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -5.0032   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -4.0206    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -6.7899   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -8.5332   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9761   -8.2753   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5727   -2.2922    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    1.2569    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    0.3415    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841    0.3576   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4571    2.0510   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    4.4817   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    2.0592    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    3.4211    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    3.6248    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    3.5852    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1155    3.2480   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 32 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
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 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 51 61  1  0
 61 62  1  0
 62 63  2  0
 62  5  1  0
 21 16  1  0
 42 35  1  0
 60 54  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  6
  4 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  6
  6 74  1  0
  9 75  1  6
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 43105  1  0
 46106  1  0
 46107  1  0
 48108  1  0
 48109  1  0
 48110  1  0
 51111  1  1
 52112  1  0
 52113  1  0
 53114  1  0
 53115  1  0
 55116  1  0
 56117  1  0
 58118  1  0
 59119  1  0
 60120  1  0
 61121  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-({[(3S,9S,15R)-12-[(2R)-butan-2-yl]-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoate	Generator

Chemical Formula

C₄₅H₅₈ClN₇O₁₀

Average Mass

892.4500 Da

Monoisotopic Mass

891.39337 Da

IUPAC Name

(2S)-2-({[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCC2=CC(Cl)=C(O)C=C2)NC(=O)CN(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C45H58ClN7O10/c1-4-27(2)39-42(59)49-35(21-15-28-13-18-31(54)19-14-28)43(60)53(3)26-38(56)48-34(20-16-30-17-22-37(55)32(46)24-30)40(57)47-23-9-8-12-33(41(58)52-39)50-45(63)51-36(44(61)62)25-29-10-6-5-7-11-29/h5-7,10-11,13-14,17-19,22,24,27,33-36,39,54-55H,4,8-9,12,15-16,20-21,23,25-26H2,1-3H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)/t27-,33-,34+,35+,36+,39?/m1/s1

InChI Key

UXQIEZUCKOUNCO-ADGXWODGSA-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
Nostoc sp.	NPAtlas	27604544

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Phenylalanine or derivatives
Macrolactam
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
2-chlorophenol
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Chlorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Isourea
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.65	ALOGPS
logP	3.78	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	233.22 m³·mol⁻¹	ChemAxon
Polarizability	94.69 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA028894

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

146684906

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Anabaenopeptin SA11 (NP0015718)

MOL for NP0015718 (Anabaenopeptin SA11)

3D MOL for NP0015718 (Anabaenopeptin SA11)

3D SDF for NP0015718 (Anabaenopeptin SA11)

3D-SDF for NP0015718 (Anabaenopeptin SA11)

PDB for NP0015718 (Anabaenopeptin SA11)

3D PDB for NP0015718 (Anabaenopeptin SA11)

SMILES for NP0015718 (Anabaenopeptin SA11)

INCHI for NP0015718 (Anabaenopeptin SA11)

Structure for NP0015718 (Anabaenopeptin SA11)

3D Structure for NP0015718 (Anabaenopeptin SA11)