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Showing NP-Card for [D-Asp3]MC-HtyR (NP0007356)

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Record Information
Version1.0
Created at2020-12-09 04:10:48 UTC
Updated at2021-07-15 16:57:21 UTC
NP-MRD IDNP0007356
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D-Asp3]MC-HtyR
Provided ByNPAtlasNPAtlas Logo
Description [D-Asp3]MC-HtyR is found in Anabaena. It was first documented in 1991 (PMID: 1793802). Based on a literature review very few articles have been published on [D-Asp3]MC-HtyR.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007356 ([D-Asp3]MC-HtyR)


  Mrv1652307012119513D          

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M  END
Download

3D MOL for NP0007356 ([D-Asp3]MC-HtyR)

     RDKit          3D

147149  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0007356 ([D-Asp3]MC-HtyR)


  Mrv1652307012119513D          

147149  0  0  0  0            999 V2000
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 75145  1  0  0  0  0
 75146  1  0  0  0  0
 75147  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007356

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
BTHUKOWVYGPUOP-QDFQMAEMSA-N

> <FORMULA>
C52H72N10O13

> <MOLECULAR_WEIGHT>
1045.205

> <EXACT_MASS>
1044.528032418

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
111.66932143864176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-1.4271839502689856

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.645068503010441

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.04235009152164

> <JCHEM_PKA_STRONGEST_BASIC>
10.86642462952819

> <JCHEM_POLAR_SURFACE_AREA>
363.36999999999995

> <JCHEM_REFRACTIVITY>
276.2345000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007356 ([D-Asp3]MC-HtyR)

     RDKit          3D

147149  0  0  0  0  0  0  0  0999 V2000
   -5.4434   -6.3578   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8049   -3.0446   -2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4770   -0.8868   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9823   -1.8060    1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -3.2147   -0.7684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -3.8143   -1.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4435   -3.7202   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -3.1024   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -4.7392   -4.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -5.7838   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -5.1667   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -4.9202    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -3.3018   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -7.1258   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -6.3237   -3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -5.5731   -4.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END
Download

PDB for NP0007356 ([D-Asp3]MC-HtyR)

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      -5.443  -6.358  -0.668  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.676  -5.292  -0.891  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.796  -4.150   0.007  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.903  -4.453   1.254  0.00  0.00           O+0
HETATM    5  N   UNK     0      -4.804  -2.801  -0.352  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.646  -2.158  -1.337  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.805  -3.045  -2.581  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.155  -0.820  -1.699  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.268  -0.523  -2.949  0.00  0.00           O+0
HETATM   10  N   UNK     0      -4.592   0.154  -0.885  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.115   0.767   0.313  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.383   0.140   0.824  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.817   0.900   2.077  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.089   0.270   2.579  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.037  -0.775   3.477  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.184  -1.376   3.959  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.432  -0.945   3.554  0.00  0.00           C+0
HETATM   18  O   UNK     0     -11.586  -1.553   4.042  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.480   0.100   2.656  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.334   0.699   2.175  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.077   0.867   1.369  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.062  -0.036   2.248  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.124   1.899   1.441  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.383   3.234   1.012  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.308   3.888   2.008  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.729   3.278   3.020  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.700   5.181   1.806  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.168   4.104   0.894  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.913   3.517   1.360  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.757   3.425   2.624  0.00  0.00           O+0
HETATM   31  N   UNK     0       0.163   3.035   0.578  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.468   3.596  -0.723  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.762   4.336  -0.555  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.285   5.032  -1.777  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.341   6.100  -2.283  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.969   6.690  -3.476  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.678   7.930  -3.749  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.286   8.499  -4.901  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.793   8.683  -2.934  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.527   2.596  -1.798  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.742   3.092  -2.976  0.00  0.00           O+0
HETATM   42  N   UNK     0       0.388   1.209  -1.786  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.237   0.137  -1.335  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.528   0.552  -0.763  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.560  -0.228  -0.775  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.901   0.084  -0.236  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.126   1.416   0.347  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.879  -0.753  -0.276  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.260  -0.790   0.134  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.260  -2.017   1.149  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.003   0.251   0.797  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.518  -0.024   0.985  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.986  -1.134   1.756  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.333  -2.360   1.227  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.812  -3.369   2.011  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.981  -3.239   3.371  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.630  -2.004   3.889  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.150  -0.973   3.144  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.630   0.462   2.165  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.718   1.782   2.530  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.477  -0.887  -0.544  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.332  -0.348   0.590  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.347  -1.981  -0.087  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.982  -1.806   1.008  0.00  0.00           O+0
HETATM   65  N   UNK     0       1.535  -3.215  -0.768  0.00  0.00           N+0
HETATM   66  C   UNK     0       0.620  -3.814  -1.684  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.376  -4.470  -2.781  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.617  -4.427  -2.770  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.725  -5.133  -3.825  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.262  -4.874  -1.055  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.687  -4.381  -0.834  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.548  -4.583  -2.017  0.00  0.00           C+0
HETATM   73  O   UNK     0      -2.185  -4.076  -3.105  0.00  0.00           O+0
HETATM   74  N   UNK     0      -3.765  -5.317  -2.001  0.00  0.00           N+0
HETATM   75  C   UNK     0      -4.136  -6.137  -3.139  0.00  0.00           C+0
HETATM   76  H   UNK     0      -5.365  -7.228  -1.337  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.146  -6.446   0.123  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.117  -2.162   0.154  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.710  -2.039  -0.976  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.593  -2.508  -3.188  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.230  -3.996  -2.280  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.903  -3.059  -3.190  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.630   0.535  -1.160  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.402   1.828   0.050  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.261  -0.936   1.088  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.171   0.329   0.069  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.113   1.919   1.732  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.085   0.887   2.881  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.081  -1.174   3.846  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.113  -2.208   4.674  0.00  0.00           H+0
HETATM   91  H   UNK     0     -12.053  -1.231   4.884  0.00  0.00           H+0
HETATM   92  H   UNK     0     -11.471   0.450   2.329  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.420   1.531   1.460  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.141   1.731   1.829  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.963   3.202   0.068  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.252   5.909   2.374  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.296   5.062   1.486  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.142   4.477  -0.164  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.777   2.265   0.915  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.292   4.399  -0.946  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.497   5.195   0.167  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.550   3.787  -0.007  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.203   5.610  -1.414  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.558   4.390  -2.614  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.272   6.882  -1.489  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.345   5.699  -2.523  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.939   8.251  -5.846  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.091   9.175  -4.795  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.167   9.143  -2.089  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.217   8.789  -3.151  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.534   0.805  -2.209  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.552  -0.457  -2.274  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.633   1.520  -0.315  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.427  -1.212  -1.232  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.167   1.397   1.450  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.312   2.151   0.121  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.013   1.923  -0.136  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.539  -1.740  -0.784  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.932  -1.215  -0.686  0.00  0.00           H+0
HETATM  120  H   UNK     0       7.716  -2.886   0.690  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.704  -1.742   2.088  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.179  -2.247   1.399  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.038   1.281   0.360  0.00  0.00           H+0
HETATM  124  H   UNK     0      10.010   0.938   1.282  0.00  0.00           H+0
HETATM  125  H   UNK     0       9.876  -0.171  -0.084  0.00  0.00           H+0
HETATM  126  H   UNK     0      10.213  -2.511   0.135  0.00  0.00           H+0
HETATM  127  H   UNK     0      11.087  -4.342   1.585  0.00  0.00           H+0
HETATM  128  H   UNK     0      11.361  -4.035   3.997  0.00  0.00           H+0
HETATM  129  H   UNK     0      10.756  -1.874   4.979  0.00  0.00           H+0
HETATM  130  H   UNK     0       9.881  -0.005   3.599  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.395   1.953   3.576  0.00  0.00           H+0
HETATM  132  H   UNK     0       8.842   2.029   2.546  0.00  0.00           H+0
HETATM  133  H   UNK     0       7.290   2.437   1.780  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.292  -1.299  -1.281  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.225   0.003   1.456  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.935   0.498   0.185  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.019  -1.186   0.910  0.00  0.00           H+0
HETATM  138  H   UNK     0       2.443  -3.720  -0.565  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.070  -3.102  -2.182  0.00  0.00           H+0
HETATM  140  H   UNK     0       0.654  -4.739  -4.756  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.334  -5.784  -1.688  0.00  0.00           H+0
HETATM  142  H   UNK     0       0.191  -5.167  -0.101  0.00  0.00           H+0
HETATM  143  H   UNK     0      -2.057  -4.920   0.061  0.00  0.00           H+0
HETATM  144  H   UNK     0      -1.668  -3.302  -0.571  0.00  0.00           H+0
HETATM  145  H   UNK     0      -3.621  -7.126  -3.080  0.00  0.00           H+0
HETATM  146  H   UNK     0      -5.208  -6.324  -3.217  0.00  0.00           H+0
HETATM  147  H   UNK     0      -3.841  -5.573  -4.062  0.00  0.00           H+0
CONECT    1    2   76   77                                                  
CONECT    2    1    3   74                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   78                                                  
CONECT    6    5    7    8   79                                             
CONECT    7    6   80   81   82                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   83                                                  
CONECT   11   10   12   21   84                                             
CONECT   12   11   13   85   86                                             
CONECT   13   12   14   87   88                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   89                                                  
CONECT   16   15   17   90                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   91                                                       
CONECT   19   17   20   92                                                  
CONECT   20   19   14   93                                                  
CONECT   21   11   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   94                                                  
CONECT   24   23   25   28   95                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   96                                                       
CONECT   28   24   29   97   98                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   99                                                  
CONECT   32   31   33   40  100                                             
CONECT   33   32   34  101  102                                             
CONECT   34   33   35  103  104                                             
CONECT   35   34   36  105  106                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37  107  108                                                  
CONECT   39   37  109  110                                                  
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  111                                                  
CONECT   43   42   44   61  112                                             
CONECT   44   43   45  113                                                  
CONECT   45   44   46  114                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  115  116  117                                             
CONECT   48   46   49  118                                                  
CONECT   49   48   50   51  119                                             
CONECT   50   49  120  121  122                                             
CONECT   51   49   52   59  123                                             
CONECT   52   51   53  124  125                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55  126                                                  
CONECT   55   54   56  127                                                  
CONECT   56   55   57  128                                                  
CONECT   57   56   58  129                                                  
CONECT   58   57   53  130                                                  
CONECT   59   51   60                                                       
CONECT   60   59  131  132  133                                             
CONECT   61   43   62   63  134                                             
CONECT   62   61  135  136  137                                             
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66  138                                                  
CONECT   66   65   67   70  139                                             
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67  140                                                       
CONECT   70   66   71  141  142                                             
CONECT   71   70   72  143  144                                             
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75    2                                                  
CONECT   75   74  145  146  147                                             
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    5                                                            
CONECT   79    6                                                            
CONECT   80    7                                                            
CONECT   81    7                                                            
CONECT   82    7                                                            
CONECT   83   10                                                            
CONECT   84   11                                                            
CONECT   85   12                                                            
CONECT   86   12                                                            
CONECT   87   13                                                            
CONECT   88   13                                                            
CONECT   89   15                                                            
CONECT   90   16                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   20                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   38                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   52                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
CONECT  131   60                                                            
CONECT  132   60                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   62                                                            
CONECT  136   62                                                            
CONECT  137   62                                                            
CONECT  138   65                                                            
CONECT  139   66                                                            
CONECT  140   69                                                            
CONECT  141   70                                                            
CONECT  142   70                                                            
CONECT  143   71                                                            
CONECT  144   71                                                            
CONECT  145   75                                                            
CONECT  146   75                                                            
CONECT  147   75                                                            
MASTER        0    0    0    0    0    0    0    0  147    0  298    0
END
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3D PDB for NP0007356 ([D-Asp3]MC-HtyR)

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SMILES for NP0007356 ([D-Asp3]MC-HtyR)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
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INCHI for NP0007356 ([D-Asp3]MC-HtyR)
InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-[2-(4-hydroxyphenyl)ethyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC52H72N10O13
Average Mass1045.2050 Da
Monoisotopic Mass1044.52803 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
InChI KeyBTHUKOWVYGPUOP-QDFQMAEMSA-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
AnabaenaNPAtlas
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
logP1.41ALOGPS
logP-1.4ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)10.87ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area363.37 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity276.23 m³·mol⁻¹ChemAxon
Polarizability111.67 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027542  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15160479  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Harada K, Ogawa K, Kimura Y, Murata H, Suzuki M, Thorn PM, Evans WR, Carmichael WW: Microcystins from Anabaena flos-aquae NRC 525-17. Chem Res Toxicol. 1991 Sep-Oct;4(5):535-40. doi: 10.1021/tx00023a008. [PubMed:1793802  ]