NP-MRD: Showing NP-Card for Micropeptin KB956 (NP0014078)

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Record Information

Version

2.0

Created at

2021-01-05 23:20:12 UTC

Updated at

2021-07-15 17:16:19 UTC

NP-MRD ID

NP0014078

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micropeptin KB956

Provided By

NPAtlas

Description

Micropeptin KB956 is found in Microcystis sp. Based on a literature review very few articles have been published on (2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-4-methoxy-4-oxobutanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107003D          

140142  0  0  0  0            999 V2000
    9.3298   -4.9835   -1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673   -4.4562   -0.4115 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3943   -2.6529   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426   -2.3090   -1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.9599    0.5512 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133   -0.8323    0.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6868    0.3876    0.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0830    0.8633    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040    0.2370    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107003D          

140142  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0014078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H72N10O12/c1-10-16-33(57)50-31(24-35(58)67-9)40(60)54-37-27(6)68-45(65)36(26(5)11-2)53-41(61)32(23-28-17-13-12-14-18-28)55(7)44(64)38(25(3)4)56-34(66-8)21-20-30(43(56)63)52-39(59)29(51-42(37)62)19-15-22-49-46(47)48/h12-14,17-18,25-27,29-32,34,36-38H,10-11,15-16,19-24H2,1-9H3,(H,50,57)(H,51,62)(H,52,59)(H,53,61)(H,54,60)(H4,47,48,49)/t26-,27-,29-,30-,31+,32-,34+,36-,37-,38-/m0/s1

> <INCHI_KEY>
ARGQMCNKKANSBS-BQKCPCLZSA-N

> <FORMULA>
C46H72N10O12

> <MOLECULAR_WEIGHT>
957.14

> <EXACT_MASS>
956.533117798

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
102.24312052022799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-0.13453911488718864

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.887916260664772

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.712130364574886

> <JCHEM_PKA_STRONGEST_BASIC>
11.476871144715105

> <JCHEM_POLAR_SURFACE_AREA>
312.34999999999997

> <JCHEM_REFRACTIVITY>
245.04970000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-2-isopropyl-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

140142  0  0  0  0  0  0  0  0999 V2000
    9.3298   -4.9835   -1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673   -4.4562   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855   -3.7951    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -2.6529   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6133   -0.8323    0.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6868    0.3876    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    0.8633    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2196   -1.2023   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4583    3.4231   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    4.2935   -2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    5.5684   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    6.1274   -0.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1703   -4.5302    0.7395 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       9.330  -4.984  -1.633  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.067  -4.456  -0.412  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.085  -3.795   0.541  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.394  -2.653  -0.106  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.743  -2.309  -1.251  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.359  -1.960   0.551  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.613  -0.832   0.041  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.687   0.388   0.895  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.083   0.863   1.065  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.004   0.237   0.492  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.395   1.965   1.827  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.748   2.382   1.962  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.220  -1.202  -0.259  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.923  -2.453  -0.253  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.160  -0.313  -0.555  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.811  -0.752  -0.848  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.252  -0.025  -2.008  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.078  -0.766  -3.057  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.895   1.309  -2.138  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.893   2.095  -1.468  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.458   3.423  -0.983  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.000   4.293  -2.071  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.502   5.568  -1.367  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.327   6.127  -0.712  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.190   7.379  -0.508  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.135   8.378  -0.878  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.010   7.867   0.143  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.296   2.337  -2.330  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.081   2.620  -3.533  0.00  0.00           O+0
HETATM   30  N   UNK     0      -1.630   2.270  -1.886  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.036   2.443  -0.500  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.488   3.826  -0.326  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.773   4.079   0.373  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.799   3.057  -0.157  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.706   3.120  -1.510  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.863   3.563  -2.077  0.00  0.00           C+0
HETATM   37  N   UNK     0      -4.274   1.810   0.474  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.108   1.384  -0.141  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.633   0.277  -0.527  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.063   1.415   1.592  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.493   1.829   1.583  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.350   1.385   0.460  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.162   1.192   2.822  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.912   0.138   2.272  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.061   0.347   3.584  0.00  0.00           O+0
HETATM   46  N   UNK     0      -4.664  -1.183   1.942  0.00  0.00           N+0
HETATM   47  C   UNK     0      -4.002  -1.945   3.057  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.906  -2.021   0.812  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.555  -1.456  -0.398  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.627  -2.583  -1.401  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.615  -2.746  -2.331  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.653  -3.773  -3.248  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.693  -4.677  -3.277  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.708  -4.525  -2.356  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.647  -3.497  -1.457  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.826  -3.005   0.532  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.237  -4.251   0.621  0.00  0.00           O+0
HETATM   58  N   UNK     0      -2.494  -2.893   0.199  0.00  0.00           N+0
HETATM   59  C   UNK     0      -1.296  -2.450   0.852  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.523  -3.518   1.579  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.342  -4.187   2.683  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.170  -4.530   0.740  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.749  -5.341  -0.135  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.306  -1.848  -0.148  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.521  -2.314  -1.327  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.633  -0.986   0.113  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.917  -0.700   0.387  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.607  -1.533   1.454  0.00  0.00           C+0
HETATM   69  H   UNK     0       9.715  -4.517  -2.548  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.431  -6.085  -1.600  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.251  -4.723  -1.540  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.768  -3.664  -0.755  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.656  -5.228   0.094  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.738  -3.359   1.353  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.372  -4.527   0.953  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.089  -2.283   1.516  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.122  -0.579  -0.946  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.068   1.179   0.406  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.247   0.168   1.882  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.404   1.472   2.061  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.890   2.985   2.881  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.039   2.994   1.100  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.347   0.709  -0.566  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.939  -1.865  -1.064  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.445   1.876  -2.869  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.604   1.571  -0.535  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.647   4.028  -0.484  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.198   3.214  -0.186  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.203   4.664  -2.751  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.794   3.868  -2.678  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.194   5.272  -0.562  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.901   6.285  -2.089  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.877   8.651  -0.218  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.063   8.826  -1.820  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.604   8.521  -0.378  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.263   7.595   1.110  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.360   2.083  -2.608  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.216   2.188   0.202  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.698   4.410   0.240  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.540   4.403  -1.302  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.605   3.953   1.450  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.176   5.070   0.106  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.801   3.319   0.120  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.139   4.601  -1.720  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.807   3.678  -3.184  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.766   2.965  -1.878  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.652   2.254   2.374  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.680   2.918   1.810  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.713   1.137  -0.410  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.975   0.486   0.665  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.092   2.157   0.133  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.154   0.091   2.774  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.886   1.664   3.754  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.280   1.425   2.721  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.627  -1.836   3.971  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.025  -1.502   3.289  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.909  -2.994   2.863  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.813  -2.708   1.186  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.122  -0.564  -0.836  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.651  -1.311  -0.150  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.809  -2.011  -2.275  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.860  -3.872  -3.951  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.725  -5.495  -4.006  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.542  -5.201  -2.333  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.471  -3.399  -0.732  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.226  -3.220  -0.804  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.442  -1.625   1.566  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.278  -2.989   2.155  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.180  -4.773   2.320  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.637  -4.939   3.151  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.551  -3.433   3.442  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.028  -4.113   0.161  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.673  -5.277   1.429  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.789  -5.338   0.206  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.356  -6.401  -0.141  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.690  -5.013  -1.192  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.983   0.343   0.843  0.00  0.00           H+0
HETATM  138  H   UNK     0       3.587  -1.073   1.651  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.051  -1.424   2.436  0.00  0.00           H+0
HETATM  140  H   UNK     0       2.629  -2.594   1.170  0.00  0.00           H+0
CONECT    1    2   69   70   71                                             
CONECT    2    1    3   72   73                                             
CONECT    3    2    4   74   75                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   76                                                  
CONECT    7    6    8   13   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   80   81   82                                             
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   83                                                  
CONECT   16   15   17   67   84                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   85                                                  
CONECT   20   19   21   28   86                                             
CONECT   21   20   22   87   88                                             
CONECT   22   21   23   89   90                                             
CONECT   23   22   24   91   92                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   93   94                                                  
CONECT   27   25   95   96                                                  
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   97                                                  
CONECT   31   30   32   38   98                                             
CONECT   32   31   33   99  100                                             
CONECT   33   32   34  101  102                                             
CONECT   34   33   35   37  103                                             
CONECT   35   34   36                                                       
CONECT   36   35  104  105  106                                             
CONECT   37   34   38   40                                                  
CONECT   38   37   39   31                                                  
CONECT   39   38                                                            
CONECT   40   37   41   44  107                                             
CONECT   41   40   42   43  108                                             
CONECT   42   41  109  110  111                                             
CONECT   43   41  112  113  114                                             
CONECT   44   40   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46  115  116  117                                             
CONECT   48   46   49   56  118                                             
CONECT   49   48   50  119  120                                             
CONECT   50   49   51   55                                                  
CONECT   51   50   52  121                                                  
CONECT   52   51   53  122                                                  
CONECT   53   52   54  123                                                  
CONECT   54   53   55  124                                                  
CONECT   55   54   50  125                                                  
CONECT   56   48   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  126                                                  
CONECT   59   58   60   64  127                                             
CONECT   60   59   61   62  128                                             
CONECT   61   60  129  130  131                                             
CONECT   62   60   63  132  133                                             
CONECT   63   62  134  135  136                                             
CONECT   64   59   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   16  137                                             
CONECT   68   67  138  139  140                                             
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    2                                                            
CONECT   73    2                                                            
CONECT   74    3                                                            
CONECT   75    3                                                            
CONECT   76    6                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   15                                                            
CONECT   84   16                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   61                                                            
CONECT  130   61                                                            
CONECT  131   61                                                            
CONECT  132   62                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
CONECT  137   67                                                            
CONECT  138   68                                                            
CONECT  139   68                                                            
CONECT  140   68                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  284    0
END

RDKit          3D

140142  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-Benzyl-8-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16-trihydroxy-21-methoxy-4,11-dimethyl-3,9,22-trioxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-4-methoxy-4-oxobutanimidate	Generator

Chemical Formula

C₄₆H₇₂N₁₀O₁₂

Average Mass

957.1400 Da

Monoisotopic Mass

956.53312 Da

IUPAC Name

methyl (3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoate

Traditional Name

methyl (3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-2-isopropyl-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)N[C@H](CC(=O)OC)C(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N2[C@@H](CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC1=O)C2=O)OC)[C@@H](C)CC

InChI Identifier

InChI=1S/C46H72N10O12/c1-10-16-33(57)50-31(24-35(58)67-9)40(60)54-37-27(6)68-45(65)36(26(5)11-2)53-41(61)32(23-28-17-13-12-14-18-28)55(7)44(64)38(25(3)4)56-34(66-8)21-20-30(43(56)63)52-39(59)29(51-42(37)62)19-15-22-49-46(47)48/h12-14,17-18,25-27,29-32,34,36-38H,10-11,15-16,19-24H2,1-9H3,(H,50,57)(H,51,62)(H,52,59)(H,53,61)(H,54,60)(H4,47,48,49)/t26-,27-,29-,30-,31+,32-,34+,36-,37-,38-/m0/s1

InChI Key

ARGQMCNKKANSBS-BQKCPCLZSA-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
Microcystis sp.	NPAtlas	25884445

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.35	ALOGPS
logP	-0.13	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	11.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	312.35 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	245.05 m³·mol⁻¹	ChemAxon
Polarizability	102.24 Å³	ChemAxon
Number of Rings	3	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

NPA027445

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

146683769

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Micropeptin KB956 (NP0014078)

MOL for NP0014078 (Micropeptin KB956)

3D MOL for NP0014078 (Micropeptin KB956)

3D SDF for NP0014078 (Micropeptin KB956)

3D-SDF for NP0014078 (Micropeptin KB956)

PDB for NP0014078 (Micropeptin KB956)

3D PDB for NP0014078 (Micropeptin KB956)

SMILES for NP0014078 (Micropeptin KB956)

INCHI for NP0014078 (Micropeptin KB956)

Structure for NP0014078 (Micropeptin KB956)

3D Structure for NP0014078 (Micropeptin KB956)