Np mrd loader

Showing NP-Card for Trichamide (NP0006411)

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Record Information
Version2.0
Created at2020-12-09 03:26:04 UTC
Updated at2021-07-15 16:54:43 UTC
NP-MRD IDNP0006411
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrichamide
Provided ByNPAtlasNPAtlas Logo
Description Trichamide is found in Trichodesmium erythraeum. Trichamide was first documented in 2006 (PMID: 16751554). Based on a literature review very few articles have been published on 2-[(12S,15S,21S,24S,30S)-12-(3-carbamimidamidopropyl)-4,11,14,23,26,29,32,35-octahydroxy-2-(hydroxymethyl)-21-[(1H-imidazol-5-yl)methyl]-9,24-bis(2-methylpropyl)-20-oxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecaazatetracyclo[34.2.1.1⁵,⁸.0¹⁵,¹⁹]Tetraconta-1(39),3,5,8(40),10,13,22,25,28,31,34,36-dodecaen-30-yl]acetic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006411 (Trichamide)


  Mrv1652307012119053D          

142146  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0006411 (Trichamide)

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
   -6.1205    3.7313   -3.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9368    0.3426    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5620    1.6543    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5437    6.6701   -0.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006411 (Trichamide)


  Mrv1652307012119053D          

142146  0  0  0  0            999 V2000
   -6.1205    3.7313   -3.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.2996   -1.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)/t25-,26-,27-,28+,29-,30+,33-/m0/s1

> <INCHI_KEY>
WLYAGLFEKFHTPS-NXHAJBFBSA-N

> <FORMULA>
C46H66N16O12S2

> <MOLECULAR_WEIGHT>
1099.25

> <EXACT_MASS>
1098.448753977

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
111.3715588590348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,9R,12S,15S,21S,24S,30S)-12-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-21-[(1H-imidazol-5-yl)methyl]-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecaazatetracyclo[34.2.1.1^{5,8}.0^{15,19}]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-6.223724596938047

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.531397946995428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226204412740598

> <JCHEM_PKA_STRONGEST_BASIC>
11.066666643423506

> <JCHEM_POLAR_SURFACE_AREA>
429.4999999999999

> <JCHEM_REFRACTIVITY>
269.89410000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,9R,12S,15S,21S,24S,30S)-12-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-21-(3H-imidazol-4-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecaazatetracyclo[34.2.1.1^{5,8}.0^{15,19}]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006411 (Trichamide)

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
   -6.1205    3.7313   -3.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    3.2996   -1.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1676    2.4537   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    2.3423   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5772    1.9263   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5043    1.0139   -0.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   -0.0879   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5377   -7.5664   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -6.4341   -1.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006411 (Trichamide)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.120   3.731  -3.402  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.930   3.300  -1.962  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.168   2.454  -1.625  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.756   2.342  -1.891  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.577   1.926  -0.468  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.504   1.014  -0.234  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.102  -0.088  -0.975  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.875  -0.127  -1.344  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.923  -1.252  -1.406  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.151  -1.487  -0.623  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.044  -1.722   0.828  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.475  -1.915   1.356  0.00  0.00           C+0
HETATM   13  N   UNK     0      -7.065  -3.048   0.693  0.00  0.00           N+0
HETATM   14  C   UNK     0      -8.010  -3.754   1.157  0.00  0.00           C+0
HETATM   15  N   UNK     0      -8.499  -4.847   0.396  0.00  0.00           N+0
HETATM   16  N   UNK     0      -8.596  -3.485   2.411  0.00  0.00           N+0
HETATM   17  N   UNK     0      -3.151  -2.369  -1.848  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.870  -3.636  -1.390  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.513  -4.608  -1.990  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.977  -4.176  -0.344  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.650  -4.805   0.826  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.153  -4.001   2.008  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.488  -2.771   1.398  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.958  -3.291   0.146  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.246  -3.084  -0.570  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.573  -1.883  -0.835  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.172  -4.141  -1.050  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.494  -5.139   0.019  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.381  -6.229  -0.527  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.890  -7.235   0.247  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.600  -8.048  -0.556  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.538  -7.566  -1.796  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.780  -6.434  -1.776  0.00  0.00           N+0
HETATM   34  N   UNK     0       2.321  -3.582  -1.704  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.566  -3.133  -1.248  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.507  -3.098  -2.155  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.043  -2.684   0.053  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.860  -3.587   0.897  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.169  -4.072   0.429  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.736  -4.949   1.587  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.164  -4.974  -0.766  0.00  0.00           C+0
HETATM   42  N   UNK     0       3.059  -2.021   0.894  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.925  -0.600   0.905  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.842  -0.118   1.374  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.937   0.343   0.417  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.998   0.419   1.399  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.562   1.654   1.803  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.019   1.793   2.963  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.629   2.809   0.877  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.689   2.425  -0.166  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.858   3.510  -1.167  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.168   4.555  -1.093  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.787   3.346  -2.176  0.00  0.00           O+0
HETATM   54  N   UNK     0       6.165   3.970   1.559  0.00  0.00           N+0
HETATM   55  C   UNK     0       5.624   5.275   1.512  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.449   6.254   1.498  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.169   5.591   1.476  0.00  0.00           C+0
HETATM   58  N   UNK     0       3.961   7.024   1.456  0.00  0.00           N+0
HETATM   59  C   UNK     0       3.626   7.791   0.305  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.192   8.914   0.096  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.614   7.325  -0.695  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.729   7.545  -2.049  0.00  0.00           C+0
HETATM   63  S   UNK     0       1.295   6.794  -2.643  0.00  0.00           S+0
HETATM   64  C   UNK     0       0.665   6.266  -1.155  0.00  0.00           C+0
HETATM   65  N   UNK     0       1.544   6.670  -0.300  0.00  0.00           N+0
HETATM   66  C   UNK     0      -0.556   5.528  -0.696  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.398   5.101   0.752  0.00  0.00           C+0
HETATM   68  O   UNK     0      -0.261   6.287   1.505  0.00  0.00           O+0
HETATM   69  N   UNK     0      -1.719   6.370  -0.893  0.00  0.00           N+0
HETATM   70  C   UNK     0      -2.833   6.474  -0.042  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.260   7.642   0.259  0.00  0.00           O+0
HETATM   72  C   UNK     0      -3.563   5.317   0.544  0.00  0.00           C+0
HETATM   73  C   UNK     0      -4.106   5.313   1.817  0.00  0.00           C+0
HETATM   74  S   UNK     0      -4.801   3.741   1.890  0.00  0.00           S+0
HETATM   75  C   UNK     0      -4.363   3.199   0.321  0.00  0.00           C+0
HETATM   76  N   UNK     0      -3.722   4.236  -0.154  0.00  0.00           N+0
HETATM   77  H   UNK     0      -5.153   3.670  -3.939  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.817   3.042  -3.945  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.483   4.785  -3.398  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.886   4.114  -1.250  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.057   2.806  -2.184  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.975   1.392  -1.890  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.379   2.471  -0.538  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.082   1.466  -2.530  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.828   2.792  -2.280  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.536   1.530  -0.080  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.924   1.210   0.643  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.372  -0.816  -2.405  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.652  -2.389  -1.068  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.911  -0.678  -0.792  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.642  -0.875   1.414  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.503  -2.611   1.139  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.484  -1.994   2.449  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.072  -1.019   1.048  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.314  -4.800  -0.234  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.011  -5.765   0.468  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.088  -3.716   3.281  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.537  -3.058   2.476  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.667  -2.149  -2.819  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.370  -5.045  -0.794  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.354  -5.861   1.026  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.753  -4.809   0.792  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.427  -4.575   2.617  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.980  -3.649   2.647  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.752  -2.425   2.116  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.199  -1.946   1.231  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.581  -4.751  -1.811  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.567  -5.675   0.311  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.934  -4.764   0.930  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.776  -7.394   1.298  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.977  -7.942  -2.699  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.561  -5.849  -2.590  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.166  -3.490  -2.773  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.790  -1.792  -0.138  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.030  -3.058   1.877  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.264  -4.510   1.200  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.943  -3.288   0.300  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.028  -5.772   1.816  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.860  -4.349   2.501  0.00  0.00           H+0
HETATM  120  H   UNK     0       7.687  -5.399   1.283  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.793  -5.910  -0.565  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.169  -5.381  -0.969  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.678  -4.545  -1.663  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.410  -2.536   1.527  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.326   0.122  -0.599  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.463   1.355   0.317  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.333  -0.496   1.803  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.674   3.005   0.368  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.636   2.289   0.399  0.00  0.00           H+0
HETATM  130  H   UNK     0       6.433   1.451  -0.629  0.00  0.00           H+0
HETATM  131  H   UNK     0       8.718   3.748  -2.163  0.00  0.00           H+0
HETATM  132  H   UNK     0       7.024   3.804   2.128  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.663   5.220   2.415  0.00  0.00           H+0
HETATM  134  H   UNK     0       3.655   5.064   0.657  0.00  0.00           H+0
HETATM  135  H   UNK     0       4.076   7.525   2.369  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.522   8.064  -2.621  0.00  0.00           H+0
HETATM  137  H   UNK     0      -0.667   4.601  -1.296  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.557   4.559   0.907  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.279   4.583   1.135  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.715   7.050   1.088  0.00  0.00           H+0
HETATM  141  H   UNK     0      -1.727   6.978  -1.773  0.00  0.00           H+0
HETATM  142  H   UNK     0      -4.108   6.092   2.585  0.00  0.00           H+0
CONECT    1    2   77   78   79                                             
CONECT    2    1    3    4   80                                             
CONECT    3    2   81   82   83                                             
CONECT    4    2    5   84   85                                             
CONECT    5    4    6   75   86                                             
CONECT    6    5    7   87                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   88                                             
CONECT   10    9   11   89   90                                             
CONECT   11   10   12   91   92                                             
CONECT   12   11   13   93   94                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   95   96                                                  
CONECT   16   14   97   98                                                  
CONECT   17    9   18   99                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24  100                                             
CONECT   21   20   22  101  102                                             
CONECT   22   21   23  103  104                                             
CONECT   23   22   24  105  106                                             
CONECT   24   23   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34  107                                             
CONECT   28   27   29  108  109                                             
CONECT   29   28   30   33                                                  
CONECT   30   29   31  110                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33  111                                                  
CONECT   33   32   29  112                                                  
CONECT   34   27   35  113                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42  114                                             
CONECT   38   37   39  115  116                                             
CONECT   39   38   40   41  117                                             
CONECT   40   39  118  119  120                                             
CONECT   41   39  121  122  123                                             
CONECT   42   37   43  124                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  125  126                                             
CONECT   46   45   47  127                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54  128                                             
CONECT   50   49   51  129  130                                             
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  131                                                       
CONECT   54   49   55  132                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  133  134                                             
CONECT   58   57   59  135                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   65                                                  
CONECT   62   61   63  136                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64   61                                                       
CONECT   66   64   67   69  137                                             
CONECT   67   66   68  138  139                                             
CONECT   68   67  140                                                       
CONECT   69   66   70  141                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   76                                                  
CONECT   73   72   74  142                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76    5                                                  
CONECT   76   75   72                                                       
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    2                                                            
CONECT   81    3                                                            
CONECT   82    3                                                            
CONECT   83    3                                                            
CONECT   84    4                                                            
CONECT   85    4                                                            
CONECT   86    5                                                            
CONECT   87    6                                                            
CONECT   88    9                                                            
CONECT   89   10                                                            
CONECT   90   10                                                            
CONECT   91   11                                                            
CONECT   92   11                                                            
CONECT   93   12                                                            
CONECT   94   12                                                            
CONECT   95   15                                                            
CONECT   96   15                                                            
CONECT   97   16                                                            
CONECT   98   16                                                            
CONECT   99   17                                                            
CONECT  100   20                                                            
CONECT  101   21                                                            
CONECT  102   21                                                            
CONECT  103   22                                                            
CONECT  104   22                                                            
CONECT  105   23                                                            
CONECT  106   23                                                            
CONECT  107   27                                                            
CONECT  108   28                                                            
CONECT  109   28                                                            
CONECT  110   30                                                            
CONECT  111   32                                                            
CONECT  112   33                                                            
CONECT  113   34                                                            
CONECT  114   37                                                            
CONECT  115   38                                                            
CONECT  116   38                                                            
CONECT  117   39                                                            
CONECT  118   40                                                            
CONECT  119   40                                                            
CONECT  120   40                                                            
CONECT  121   41                                                            
CONECT  122   41                                                            
CONECT  123   41                                                            
CONECT  124   42                                                            
CONECT  125   45                                                            
CONECT  126   45                                                            
CONECT  127   46                                                            
CONECT  128   49                                                            
CONECT  129   50                                                            
CONECT  130   50                                                            
CONECT  131   53                                                            
CONECT  132   54                                                            
CONECT  133   57                                                            
CONECT  134   57                                                            
CONECT  135   58                                                            
CONECT  136   62                                                            
CONECT  137   66                                                            
CONECT  138   67                                                            
CONECT  139   67                                                            
CONECT  140   68                                                            
CONECT  141   69                                                            
CONECT  142   73                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  292    0
END
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3D PDB for NP0006411 (Trichamide)

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SMILES for NP0006411 (Trichamide)
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]
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INCHI for NP0006411 (Trichamide)
InChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)/t25-,26-,27-,28+,29-,30+,33-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[(12S,15S,21S,24S,30S)-12-(3-Carbamimidamidopropyl)-4,11,14,23,26,29,32,35-octahydroxy-2-(hydroxymethyl)-21-[(1H-imidazol-5-yl)methyl]-9,24-bis(2-methylpropyl)-20-oxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecaazatetracyclo[34.2.1.1,.0,]tetraconta-1(39),3,5,8(40),10,13,22,25,28,31,34,36-dodecaen-30-yl]acetateGenerator
Chemical FormulaC46H66N16O12S2
Average Mass1099.2500 Da
Monoisotopic Mass1098.44875 Da
IUPAC Name2-[(2R,9R,12S,15S,21S,24S,30S)-12-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-21-[(1H-imidazol-5-yl)methyl]-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecaazatetracyclo[34.2.1.1^{5,8}.0^{15,19}]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid
Traditional Name[(2R,9R,12S,15S,21S,24S,30S)-12-{3-[(diaminomethylidene)amino]propyl}-2-(hydroxymethyl)-21-(3H-imidazol-4-ylmethyl)-9,24-bis(2-methylpropyl)-4,11,14,20,23,26,29,32,35-nonaoxo-7,38-dithia-3,10,13,19,22,25,28,31,34,39,40-undecaazatetracyclo[34.2.1.1^{5,8}.0^{15,19}]tetraconta-1(39),5,8(40),36-tetraen-30-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)C2=CSC(=N2)C(CO)NC(=O)C2=CSC1=N2
InChI Identifier
InChI=1S/C46H66N16O12S2/c1-22(2)11-26-40(71)58-29(13-24-15-49-21-53-24)45(74)62-10-6-8-33(62)42(73)56-25(7-5-9-50-46(47)48)39(70)57-28(12-23(3)4)43-61-32(20-75-43)41(72)59-30(18-63)44-60-31(19-76-44)38(69)52-17-35(65)55-27(14-36(66)67)37(68)51-16-34(64)54-26/h15,19-23,25-30,33,63H,5-14,16-18H2,1-4H3,(H,49,53)(H,51,68)(H,52,69)(H,54,64)(H,55,65)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H4,47,48,50)/t25-,26-,27-,28?,29-,30?,33-/m0/s1
InChI KeyWLYAGLFEKFHTPS-NXHAJBFBSA-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
Trichodesmium erythraeumNPAtlas
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
logP-0.15ALOGPS
logP-6.2ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)11.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area429.5 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity269.89 m³·mol⁻¹ChemAxon
Polarizability111.37 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA013307  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10481407  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21778657  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sudek S, Haygood MG, Youssef DT, Schmidt EW: Structure of trichamide, a cyclic peptide from the bloom-forming cyanobacterium Trichodesmium erythraeum, predicted from the genome sequence. Appl Environ Microbiol. 2006 Jun;72(6):4382-7. doi: 10.1128/AEM.00380-06. [PubMed:16751554  ]