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Showing NP-Card for Anabaenopeptin 933 (NP0011452)

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Record Information
Version2.0
Created at2021-01-05 21:08:19 UTC
Updated at2021-07-15 17:08:58 UTC
NP-MRD IDNP0011452
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnabaenopeptin 933
Provided ByNPAtlasNPAtlas Logo
Description3-Phenyl-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Anabaenopeptin 933 is found in Nodularia spumigena. Based on a literature review very few articles have been published on 3-phenyl-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011452 (Anabaenopeptin 933)


  Mrv1652307012121543D          

129132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011452 (Anabaenopeptin 933)

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
    1.9421    4.1728    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    3.6789    1.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6681    3.7888    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011452 (Anabaenopeptin 933)


  Mrv1652307012121543D          

129132  0  0  0  0            999 V2000
    1.9421    4.1728    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    3.6789    1.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6681    3.7888    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    2.2717    1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9471    1.4067    1.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    0.7995    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    1.0114    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -0.0793   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4300   -0.7915   -0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.4673   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    0.5176   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9842    2.0479   -1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1307    4.0390    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    4.3744    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    4.2503    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    2.7896   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2173    0.5127   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8864   -1.9775   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9613   -0.7248   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531   -2.1453   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597    1.3683   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6411    2.6012    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    1.5748    3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011452

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H63N7O11S/c1-29(2)40-44(60)50-37(23-17-30-13-19-33(55)20-14-30)45(61)54(3)39(24-18-31-15-21-34(56)22-16-31)43(59)49-36(25-27-66(4)65)41(57)48-26-9-8-12-35(42(58)53-40)51-47(64)52-38(46(62)63)28-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,29,35-40,55-56H,8-9,12,17-18,23-28H2,1-4H3,(H,48,57)(H,49,59)(H,50,60)(H,53,58)(H,62,63)(H2,51,52,64)/t35-,36+,37+,38-,39+,40-,66-/m0/s1

> <INCHI_KEY>
DRUCHRUYJBMRNS-UHFFFAOYSA-N

> <FORMULA>
C47H63N7O11S

> <MOLECULAR_WEIGHT>
934.12

> <EXACT_MASS>
933.430627051

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
99.42576019490807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3R,6R,9R,12S,15S)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-3-{2-[(S)-methanesulfinyl]ethyl}-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.5793364986666667

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.203410798344281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8174335043162864

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890023784545

> <JCHEM_POLAR_SURFACE_AREA>
272.67

> <JCHEM_REFRACTIVITY>
247.1534

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3R,6R,9R,12S,15S)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-{2-[(S)-methanesulfinyl]ethyl}-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011452 (Anabaenopeptin 933)

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
    1.9421    4.1728    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    3.6789    1.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6681    3.7888    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    2.2717    1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9471    1.4067    1.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    0.7995    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    1.0114    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -0.0793   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4300   -0.7915   -0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -0.4673   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    0.5176   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8639   -0.7766   -1.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011452 (Anabaenopeptin 933)

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       1.942   4.173   2.409  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.511   3.679   1.040  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.668   3.789   0.100  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.930   2.272   1.145  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.947   1.407   1.680  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.050   0.800   1.093  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.191   1.011   1.641  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.145  -0.079  -0.094  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.430  -0.792  -0.053  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.518  -0.467  -0.871  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.354   0.518  -1.663  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.746  -1.149  -0.867  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.864  -0.777  -1.703  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.195  -1.043  -1.047  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.406  -0.329   0.219  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.971   0.914   0.227  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.192   1.620   1.415  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.822   1.033   2.608  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.256  -0.209   2.614  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.043  -0.902   1.414  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.810  -1.732  -2.884  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.923  -2.593  -2.954  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.755  -1.645  -3.894  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.107  -1.158  -0.106  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.620  -1.578  -1.447  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.797  -3.064  -1.578  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.554  -3.858  -1.264  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.503  -4.290   0.118  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.678  -4.576   0.841  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.710  -5.633   1.519  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.882  -3.725   0.858  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.053  -4.601   0.469  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.832  -5.160  -0.908  0.00  0.00           C+0
HETATM   34  S   UNK     0      -4.213  -6.215  -1.406  0.00  0.00           S+0
HETATM   35  C   UNK     0      -3.907  -6.848  -3.045  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.523  -5.429  -1.366  0.00  0.00           O+0
HETATM   37  N   UNK     0      -2.081  -3.161   2.189  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.018  -2.141   2.486  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.714  -2.293   3.517  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.222  -0.935   1.671  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.695  -0.567   1.563  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.539  -1.630   0.932  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.950  -1.087   0.889  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.291  -0.413  -0.247  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.577   0.111  -0.317  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.485  -0.029   0.701  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.753   0.519   0.568  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.108  -0.718   1.838  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.839  -1.238   1.914  0.00  0.00           C+0
HETATM   50  N   UNK     0      -2.564   0.229   2.252  0.00  0.00           N+0
HETATM   51  C   UNK     0      -1.990   0.075   3.564  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.468   1.485   1.612  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.564   2.548   2.308  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.258   1.686   0.153  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.580   3.115  -0.215  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.397   3.369  -1.694  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.730   4.774  -2.015  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.016   5.133  -2.343  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.395   6.407  -2.660  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.465   7.420  -2.665  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.815   8.727  -2.984  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.175   7.104  -2.345  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.801   5.795  -2.022  0.00  0.00           C+0
HETATM   64  N   UNK     0      -0.966   1.245  -0.282  0.00  0.00           N+0
HETATM   65  C   UNK     0       0.284   1.839  -0.108  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.984   2.048  -1.161  0.00  0.00           O+0
HETATM   67  H   UNK     0       2.089   5.281   2.343  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.876   3.683   2.753  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.131   4.039   3.153  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.710   4.374   0.677  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.536   4.250   0.640  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.952   2.790  -0.256  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.415   4.411  -0.793  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.110   2.369   1.948  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.804   1.210   2.739  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.217   0.513  -1.035  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.523  -1.575   0.624  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.886  -1.978  -0.232  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.776   0.223  -2.156  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.961  -0.725  -1.821  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.353  -2.145  -0.970  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.260   1.368  -0.729  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.641   2.601   1.389  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.989   1.575   3.538  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.972  -0.654   3.564  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.595  -1.877   1.454  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.544  -1.867  -4.862  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.511  -2.021   0.477  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.220  -0.802   0.469  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.118  -1.028  -2.295  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.521  -1.382  -1.597  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.584  -3.400  -0.867  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.175  -3.331  -2.590  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.494  -4.744  -1.964  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.319  -3.234  -1.543  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.456  -4.391   0.592  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.758  -2.939   0.090  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.071  -5.448   1.183  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.016  -4.058   0.455  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.906  -5.719  -1.028  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.826  -4.313  -1.630  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.838  -7.973  -3.059  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.982  -6.425  -3.505  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.760  -6.597  -3.721  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.461  -3.576   2.954  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.891  -1.083   0.608  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.877   0.383   1.030  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.128  -0.387   2.587  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.614  -2.561   1.485  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.184  -1.844  -0.089  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.581  -0.289  -1.075  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.841   0.645  -1.219  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.461   0.448   1.286  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.824  -0.836   2.659  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.495  -1.788   2.784  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.374  -0.848   3.651  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.745  -0.010   4.369  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.353   0.934   3.843  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.088   1.091  -0.336  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.642   3.324   0.020  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.979   3.853   0.332  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.126   2.741  -2.251  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.360   3.192  -2.009  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.771   4.368  -2.349  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.422   6.655  -2.913  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.778   8.937  -3.216  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.445   7.919  -2.350  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.792   5.565  -1.775  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.974   0.323  -0.821  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3    4   70                                             
CONECT    3    2   71   72   73                                             
CONECT    4    2    5   65   74                                             
CONECT    5    4    6   75                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24   76                                             
CONECT    9    8   10   77                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   78                                                  
CONECT   13   12   14   21   79                                             
CONECT   14   13   15   80   81                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17   82                                                  
CONECT   17   16   18   83                                                  
CONECT   18   17   19   84                                                  
CONECT   19   18   20   85                                                  
CONECT   20   19   15   86                                                  
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   87                                                       
CONECT   24    8   25   88   89                                             
CONECT   25   24   26   90   91                                             
CONECT   26   25   27   92   93                                             
CONECT   27   26   28   94   95                                             
CONECT   28   27   29   96                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37   97                                             
CONECT   32   31   33   98   99                                             
CONECT   33   32   34  100  101                                             
CONECT   34   33   35   36                                                  
CONECT   35   34  102  103  104                                             
CONECT   36   34                                                            
CONECT   37   31   38  105                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   50  106                                             
CONECT   41   40   42  107  108                                             
CONECT   42   41   43  109  110                                             
CONECT   43   42   44   49                                                  
CONECT   44   43   45  111                                                  
CONECT   45   44   46  112                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  113                                                       
CONECT   48   46   49  114                                                  
CONECT   49   48   43  115                                                  
CONECT   50   40   51   52                                                  
CONECT   51   50  116  117  118                                             
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   64  119                                             
CONECT   55   54   56  120  121                                             
CONECT   56   55   57  122  123                                             
CONECT   57   56   58   63                                                  
CONECT   58   57   59  124                                                  
CONECT   59   58   60  125                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60  126                                                       
CONECT   62   60   63  127                                                  
CONECT   63   62   57  128                                                  
CONECT   64   54   65  129                                                  
CONECT   65   64   66    4                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    3                                                            
CONECT   72    3                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   33                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   37                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   64                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  264    0
END
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3D PDB for NP0011452 (Anabaenopeptin 933)

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SMILES for NP0011452 (Anabaenopeptin 933)
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0011452 (Anabaenopeptin 933)
InChI=1S/C47H63N7O11S/c1-29(2)40-44(60)50-37(23-17-30-13-19-33(55)20-14-30)45(61)54(3)39(24-18-31-15-21-34(56)22-16-31)43(59)49-36(25-27-66(4)65)41(57)48-26-9-8-12-35(42(58)53-40)51-47(64)52-38(46(62)63)28-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,29,35-40,55-56H,8-9,12,17-18,23-28H2,1-4H3,(H,48,57)(H,49,59)(H,50,60)(H,53,58)(H,62,63)(H2,51,52,64)/t35-,36+,37+,38-,39+,40-,66-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulfinylethyl)-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoateGenerator
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulphinylethyl)-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoateGenerator
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-3-(2-methanesulphinylethyl)-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acidGenerator
Chemical FormulaC47H63N7O11S
Average Mass934.1200 Da
Monoisotopic Mass933.43063 Da
IUPAC Name(2S)-2-({[(3R,6R,9R,12S,15S)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-3-{2-[(S)-methanesulfinyl]ethyl}-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid
Traditional Name(2S)-2-({[(3R,6R,9R,12S,15S)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-3-{2-[(S)-methanesulfinyl]ethyl}-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C1NC(=O)C(CCCCNC(=O)C(CCS(C)=O)NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=C(O)C=C2)NC1=O)NC(=O)NC(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C47H63N7O11S/c1-29(2)40-44(60)50-37(23-17-30-13-19-33(55)20-14-30)45(61)54(3)39(24-18-31-15-21-34(56)22-16-31)43(59)49-36(25-27-66(4)65)41(57)48-26-9-8-12-35(42(58)53-40)51-47(64)52-38(46(62)63)28-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,29,35-40,55-56H,8-9,12,17-18,23-28H2,1-4H3,(H,48,57)(H,49,59)(H,50,60)(H,53,58)(H,62,63)(H2,51,52,64)
InChI KeyDRUCHRUYJBMRNS-UHFFFAOYSA-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
Nodularia spumigenaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentCyclic peptides  
Alternative Parents
Substituents
  • Cyclic alpha peptide
    • 

  • Phenylalanine or derivatives
    • 

  • Macrolactam
    • 

  • 3-phenylpropanoic-acid
    • 

  • Amphetamine or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Cyclic carboximidic acid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Sulfoxide
    • 

  • Lactam
    • 

  • Isourea
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
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  • Sulfinyl compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
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  • Carboximidic acid derivative
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  • Organic nitrogen compound
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  • Organic oxygen compound
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  • Organopnictogen compound
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  • Organic oxide
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  • Hydrocarbon derivative
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  • Organosulfur compound
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  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP2.23ALOGPS
logP1.58ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area272.67 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity247.15 m³·mol⁻¹ChemAxon
Polarizability99.43 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028876  
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 Compound146684891  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References