Np mrd loader

Showing NP-Card for Taxlllaid D (NP0013434)

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Record Information
Version2.0
Created at2021-01-05 22:47:59 UTC
Updated at2021-07-15 17:14:28 UTC
NP-MRD IDNP0013434
Secondary Accession NumbersNone
Natural Product Identification
Common NameTaxlllaid D
Provided ByNPAtlasNPAtlas Logo
Description Taxlllaid D is found in Xenorhabdus indica. Based on a literature review very few articles have been published on N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0013434 (Taxlllaid D)


  Mrv1652307042106573D          

128129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0013434 (Taxlllaid D)

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
    7.6451   -2.3029    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1514   -1.3945    0.6148 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1293   -2.0386   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -0.0006    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    0.3133    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    0.0281   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0013434 (Taxlllaid D)


  Mrv1652307042106573D          

128129  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0013434

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H69N7O9/c1-23(2)17-18-35(51)50-36-29(11)59-43(58)28(10)45-38(53)31(19-24(3)4)47-39(54)32(20-25(5)6)48-40(55)33(21-26(7)8)49-41(56)34(22-30-15-13-12-14-16-30)46-37(52)27(9)44-42(36)57/h12-16,23-29,31-34,36H,17-22H2,1-11H3,(H,44,57)(H,45,53)(H,46,52)(H,47,54)(H,48,55)(H,49,56)(H,50,51)/t27-,28-,29+,31-,32+,33+,34-,36-/m0/s1

> <INCHI_KEY>
ZXDPIOZVFRMFBK-WRWGTOLFSA-N

> <FORMULA>
C43H69N7O9

> <MOLECULAR_WEIGHT>
828.065

> <EXACT_MASS>
827.51567683

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.42763851800807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-benzyl-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-methylpentanamide

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.350506596999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.830816916449646

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.450032284241345

> <JCHEM_POLAR_SURFACE_AREA>
229.99999999999997

> <JCHEM_REFRACTIVITY>
220.21310000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-benzyl-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0013434 (Taxlllaid D)

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
    7.6451   -2.3029    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1514   -1.3945    0.6148 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1293   -2.0386   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -0.0006    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    0.3133    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    0.0281   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0967   -0.2728   -1.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.0739   -0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -0.2186   -1.6427 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4903    0.8228   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.6386   -3.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.9332   -1.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    2.8445   -0.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1391    3.0013   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    4.1934   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    5.1793   -0.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    4.4649   -0.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    3.9573    0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6300    5.0956    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    6.3236    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0013434 (Taxlllaid D)

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       7.645  -2.303   1.729  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.151  -1.395   0.615  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.129  -2.039  -0.726  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.700  -0.001   0.771  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.264   0.313   0.818  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.518   0.028  -0.391  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.097  -0.273  -1.455  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.073   0.074  -0.436  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.391  -0.219  -1.643  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.490   0.823  -2.167  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.130   0.639  -3.397  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.007   1.933  -1.510  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.708   2.845  -0.661  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.139   3.001  -1.197  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.064   4.193  -0.636  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.882   5.179  -0.540  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.693   4.465  -0.706  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.361   3.957   0.146  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.630   5.096   1.124  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.045   6.324   0.433  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.111   7.245   0.030  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.510   8.417  -0.633  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.847   8.638  -0.877  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.772   7.713  -0.471  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.360   6.572   0.176  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.578   3.585  -0.618  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.570   3.980  -1.846  0.00  0.00           O+0
HETATM   28  N   UNK     0      -2.694   2.879  -0.164  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.779   1.569   0.415  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.378   1.493   1.870  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.327   2.400   2.662  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.011   2.405   4.122  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.761   1.958   2.451  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.050   0.505  -0.318  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.773   0.619  -0.245  0.00  0.00           O+0
HETATM   36  N   UNK     0      -2.612  -0.564  -1.050  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.495  -1.587  -0.616  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.966  -1.204  -0.554  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.545  -0.789  -1.869  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.014  -0.441  -1.665  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.831   0.301  -2.587  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.095  -2.241   0.649  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.830  -1.903   1.661  0.00  0.00           O+0
HETATM   44  N   UNK     0      -2.070  -3.141   0.898  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.575  -4.267   0.183  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.568  -5.278  -0.302  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.363  -5.990   0.730  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.207  -5.098   1.593  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.510  -6.843   1.651  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.620  -3.845  -0.871  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.032  -3.157  -1.826  0.00  0.00           O+0
HETATM   52  N   UNK     0       0.760  -4.176  -0.875  0.00  0.00           N+0
HETATM   53  C   UNK     0       1.655  -4.183   0.230  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.713  -5.273  -0.005  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.287  -2.897   0.566  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.181  -2.498   1.766  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.956  -2.156  -0.336  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.628  -1.553  -1.534  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.916  -2.376  -2.750  0.00  0.00           C+0
HETATM   60  H   UNK     0       8.017  -3.334   1.480  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.100  -2.050   2.710  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.556  -2.272   1.848  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.290  -1.347   0.865  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.902  -2.899  -0.708  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.190  -2.604  -0.947  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.478  -1.403  -1.549  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.177   0.397   1.716  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.181   0.605  -0.050  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.094   1.405   1.069  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.798  -0.206   1.711  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.594   0.320   0.446  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.188  -0.422  -2.428  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.969   2.165  -1.645  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.750   2.524   0.403  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.325   2.335  -2.063  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.250   4.030  -1.565  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.863   2.853  -0.372  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.375   5.138  -1.474  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.025   3.070   0.639  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.339   5.235   1.681  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.372   4.869   1.885  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.951   7.107   0.205  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.207   9.158  -0.959  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.151   9.564  -1.400  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.805   7.877  -0.657  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.098   5.817   0.509  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.618   3.422  -0.281  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.889   1.309   0.463  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.580   0.477   2.220  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.344   1.734   2.081  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.195   3.417   2.255  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.780   1.877   4.749  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.034   1.912   4.348  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.934   3.420   4.555  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.193   2.548   1.619  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.314   2.188   3.398  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.774   0.886   2.240  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.299  -0.587  -2.078  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.522  -2.424  -1.388  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.241  -0.589   0.304  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.475  -2.203  -0.327  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.566  -1.694  -2.548  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.469  -0.231  -2.653  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.524  -1.322  -1.228  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.039   0.429  -0.981  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.216  -0.125  -3.405  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.332   1.048  -1.972  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.633   0.883  -3.143  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.538  -2.942   1.826  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.941  -4.922   0.934  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.328  -4.716  -0.927  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.054  -5.996  -0.993  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.069  -6.675   0.168  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.873  -4.420   1.062  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.853  -5.708   2.291  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.540  -4.540   2.301  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.869  -6.191   2.255  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.223  -7.354   2.347  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.992  -7.646   1.113  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.170  -4.452  -1.821  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.061  -4.596   1.101  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.672  -4.816  -0.328  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.366  -5.988  -0.782  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.926  -5.845   0.903  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.552  -1.287  -1.568  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.980  -2.712  -3.260  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.440  -1.741  -3.491  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.598  -3.221  -2.520  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3    4   63                                             
CONECT    3    2   64   65   66                                             
CONECT    4    2    5   67   68                                             
CONECT    5    4    6   69   70                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   71                                                  
CONECT    9    8   10   58   72                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   73                                                  
CONECT   13   12   14   15   74                                             
CONECT   14   13   75   76   77                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   78                                                  
CONECT   18   17   19   26   79                                             
CONECT   19   18   20   80   81                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   82                                                  
CONECT   22   21   23   83                                                  
CONECT   23   22   24   84                                                  
CONECT   24   23   25   85                                                  
CONECT   25   24   20   86                                                  
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   87                                                  
CONECT   29   28   30   34   88                                             
CONECT   30   29   31   89   90                                             
CONECT   31   30   32   33   91                                             
CONECT   32   31   92   93   94                                             
CONECT   33   31   95   96   97                                             
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   98                                                  
CONECT   37   36   38   42   99                                             
CONECT   38   37   39  100  101                                             
CONECT   39   38   40   41  102                                             
CONECT   40   39  103  104  105                                             
CONECT   41   39  106  107  108                                             
CONECT   42   37   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  109                                                  
CONECT   45   44   46   50  110                                             
CONECT   46   45   47  111  112                                             
CONECT   47   46   48   49  113                                             
CONECT   48   47  114  115  116                                             
CONECT   49   47  117  118  119                                             
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  120                                                  
CONECT   53   52   54   55  121                                             
CONECT   54   53  122  123  124                                             
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59    9  125                                             
CONECT   59   58  126  127  128                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   54                                                            
CONECT  124   54                                                            
CONECT  125   58                                                            
CONECT  126   59                                                            
CONECT  127   59                                                            
CONECT  128   59                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  258    0
END
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3D PDB for NP0013434 (Taxlllaid D)

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SMILES for NP0013434 (Taxlllaid D)
[H]N(C(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([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])([H])[H]
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INCHI for NP0013434 (Taxlllaid D)
InChI=1S/C43H69N7O9/c1-23(2)17-18-35(51)50-36-29(11)59-43(58)28(10)45-38(53)31(19-24(3)4)47-39(54)32(20-25(5)6)48-40(55)33(21-26(7)8)49-41(56)34(22-30-15-13-12-14-16-30)46-37(52)27(9)44-42(36)57/h12-16,23-29,31-34,36H,17-22H2,1-11H3,(H,44,57)(H,45,53)(H,46,52)(H,47,54)(H,48,55)(H,49,56)(H,50,51)/t27-,28-,29+,31-,32+,33+,34-,36-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-Benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidateGenerator
Chemical FormulaC43H69N7O9
Average Mass828.0650 Da
Monoisotopic Mass827.51568 Da
IUPAC NameN-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-benzyl-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-methylpentanamide
Traditional NameN-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-benzyl-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-methylpentanamide
CAS Registry NumberNot Available
SMILES
CC(C)CCC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC1=O
InChI Identifier
InChI=1S/C43H69N7O9/c1-23(2)17-18-35(51)50-36-29(11)59-43(58)28(10)45-38(53)31(19-24(3)4)47-39(54)32(20-25(5)6)48-40(55)33(21-26(7)8)49-41(56)34(22-30-15-13-12-14-16-30)46-37(52)27(9)44-42(36)57/h12-16,23-29,31-34,36H,17-22H2,1-11H3,(H,44,57)(H,45,53)(H,46,52)(H,47,54)(H,48,55)(H,49,56)(H,50,51)/t27-,28-,29+,31-,32+,33+,34-,36-/m0/s1
InChI KeyZXDPIOZVFRMFBK-WRWGTOLFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Xenorhabdus indicaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.13ALOGPS
logP3.35ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area230 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity220.21 m³·mol⁻¹ChemAxon
Polarizability90.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008072  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442596  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122205189  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References