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Showing NP-Card for Anabaenopeptin HU982 (NP0008634)

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Record Information
Version2.0
Created at2020-12-09 06:10:51 UTC
Updated at2021-07-15 17:00:59 UTC
NP-MRD IDNP0008634
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnabaenopeptin HU982
Provided ByNPAtlasNPAtlas Logo
Description(2S)-2-({[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic 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 HU982 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on (2S)-2-({[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008634 (Anabaenopeptin HU982)


  Mrv1652307012119573D          

132134  0  0  0  0            999 V2000
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 61131  1  0  0  0  0
 62132  1  0  0  0  0
M  END
Download

3D MOL for NP0008634 (Anabaenopeptin HU982)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   -4.9693   -5.7576   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008634 (Anabaenopeptin HU982)


  Mrv1652307012119573D          

132134  0  0  0  0            999 V2000
   -4.9693   -5.7576   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3936    5.4939   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    6.5356    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    7.4394    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    7.2612    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    6.2066    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    1.9368   -0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.9643    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    2.5840    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240    1.3600    1.7826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7888    2.1827    2.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8782    1.6458    4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    3.6082    2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.0423    1.8819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -0.8590    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -1.6925    2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9699   -0.1182    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813   -0.2981   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -1.2332   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515    0.4657   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011    0.3498   -1.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1747    1.5842   -1.5890 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7609    2.1873   -0.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7735    1.3755    0.3818 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3141    0.1424    0.8885 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0139   -0.6306    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460   -0.2929    1.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5270   -1.9006    2.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285   -0.9387   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -1.8719   -0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3118   -1.1494   -2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -0.6187   -0.9820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8489   -1.7503   -2.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5138   -2.4721   -2.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3491   -3.3117   -0.8213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7587   -2.9206    0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -3.5553    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -3.8120    1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4234   -4.7616   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9926   -2.0298   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4003    1.0899   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6283    0.7299    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8761    1.8342    4.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2186   -0.5950    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -1.9573   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.6906    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201    1.2192    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    0.2278   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5511    2.3949   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008634

> <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])(C([H])([H])[H])C([H])([H])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([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N10O9/c1-6-28(4)37-40(59)48-25-11-10-15-32(51-45(64)52-34(43(62)63)16-12-26-49-44(46)47)38(57)53-36(27(2)3)41(60)50-33(23-19-29-13-8-7-9-14-29)42(61)55(5)35(39(58)54-37)24-20-30-17-21-31(56)22-18-30/h7-9,13-14,17-18,21-22,27-28,32-37,56H,6,10-12,15-16,19-20,23-26H2,1-5H3,(H,48,59)(H,50,60)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)/t28-,32+,33-,34-,35-,36-,37-/m0/s1

> <INCHI_KEY>
ZAPKLLKIVMKJFJ-RCYTZTELSA-N

> <FORMULA>
C45H68N10O9

> <MOLECULAR_WEIGHT>
893.1

> <EXACT_MASS>
892.51707381

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.43649661186748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.6723499371015815

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.497692340949163

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4892347781804434

> <JCHEM_PKA_STRONGEST_BASIC>
11.262894493234153

> <JCHEM_POLAR_SURFACE_AREA>
299.77

> <JCHEM_REFRACTIVITY>
238.43770000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008634 (Anabaenopeptin HU982)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   -4.9693   -5.7576   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008634 (Anabaenopeptin HU982)

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      -4.969  -5.758  -1.925  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.593  -5.714  -2.589  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.519  -5.372  -1.557  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.431  -6.348  -0.440  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.827  -3.954  -1.088  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.751  -3.083  -2.215  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.317  -1.792  -2.344  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.683  -1.505  -3.542  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.495  -0.822  -1.230  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.847  -0.982  -0.582  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.043   0.017   0.546  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.380  -0.210   1.163  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.509   0.418   0.683  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.748   0.239   1.226  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.846  -0.620   2.312  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.072  -0.840   2.904  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.742  -1.271   2.828  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.522  -1.059   2.249  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.385   0.511  -1.790  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.468   0.923  -2.702  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.351   1.428  -1.561  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.987   2.078  -2.631  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.644   1.736  -0.294  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.350   2.916   0.323  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.328   4.128  -0.576  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.046   5.280   0.038  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.394   5.494  -0.171  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.112   6.536   0.365  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.455   7.439   1.168  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.098   7.261   1.405  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.410   6.207   0.853  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.238   1.937  -0.484  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.809   1.964   0.449  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.876   2.584   0.105  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.824   1.360   1.783  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.789   2.183   2.653  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.878   1.646   4.048  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.263   3.608   2.738  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.018  -0.042   1.882  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.088  -0.859   1.477  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.558  -1.692   2.350  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.779  -0.920   0.176  0.00  0.00           C+0
HETATM   43  N   UNK     0       3.970  -0.118   0.128  0.00  0.00           N+0
HETATM   44  C   UNK     0       5.081  -0.298  -0.698  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.048  -1.233  -1.573  0.00  0.00           O+0
HETATM   46  N   UNK     0       6.252   0.466  -0.652  0.00  0.00           N+0
HETATM   47  C   UNK     0       7.401   0.350  -1.512  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.175   1.584  -1.589  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.761   2.187  -0.376  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.774   1.375   0.382  0.00  0.00           C+0
HETATM   51  N   UNK     0       9.314   0.142   0.889  0.00  0.00           N+0
HETATM   52  C   UNK     0      10.014  -0.631   1.595  0.00  0.00           C+0
HETATM   53  N   UNK     0      11.346  -0.293   1.935  0.00  0.00           N+0
HETATM   54  N   UNK     0       9.527  -1.901   2.070  0.00  0.00           N+0
HETATM   55  C   UNK     0       8.129  -0.939  -1.368  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.719  -1.872  -0.634  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.312  -1.149  -2.056  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.847  -0.619  -0.982  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.849  -1.750  -2.004  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.514  -2.472  -2.036  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.349  -3.312  -0.821  0.00  0.00           C+0
HETATM   62  N   UNK     0      -0.759  -2.921   0.035  0.00  0.00           N+0
HETATM   63  C   UNK     0      -2.019  -3.555   0.076  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.511  -3.812   1.226  0.00  0.00           O+0
HETATM   65  H   UNK     0      -5.586  -6.446  -2.557  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.423  -4.762  -1.967  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.840  -6.141  -0.895  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.371  -6.666  -3.113  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.634  -4.908  -3.346  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.563  -5.428  -2.134  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.370  -6.388  -0.099  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.049  -6.077   0.438  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.658  -7.362  -0.834  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.928  -4.013  -0.813  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.198  -3.460  -3.058  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.686  -0.958  -0.477  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.993  -2.030  -0.196  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.695  -0.830  -1.269  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.273  -0.104   1.325  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.069   1.016   0.099  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.400   1.090  -0.168  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.628   0.730   0.849  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.886  -0.384   2.557  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.807  -1.938   3.669  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.607  -1.549   2.613  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.170   0.137  -2.945  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.034   1.714  -2.176  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.019   1.419  -3.587  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.786   0.871   0.381  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.983   3.144   1.344  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.410   2.628   0.437  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.905   3.897  -1.499  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.291   4.455  -0.780  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.915   4.791  -0.797  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.158   6.676   0.185  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.016   8.255   1.589  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.632   7.999   2.039  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.362   6.116   1.071  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.042   2.086  -1.504  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.172   1.612   2.227  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.774   2.138   2.195  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.677   0.573   4.120  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.098   2.156   4.676  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.876   1.834   4.505  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.632   4.132   1.814  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.174   3.616   2.767  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.741   4.082   3.636  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.219  -0.595   2.353  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.168  -1.957  -0.083  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.008   0.691   0.792  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.320   1.219   0.096  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.895   0.228  -2.563  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.034   1.490  -2.338  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.551   2.395  -2.101  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.331   3.108  -0.723  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.999   2.633   0.316  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.203   2.054   1.162  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.671   1.142  -0.272  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.651  -0.296   2.940  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.077  -0.029   1.229  0.00  0.00           H+0
HETATM  121  H   UNK     0       8.499  -2.078   2.034  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.153  -2.642   2.440  0.00  0.00           H+0
HETATM  123  H   UNK     0       9.481  -0.731  -2.978  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.117   0.304  -1.514  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.784  -0.612  -0.584  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.639  -2.473  -1.787  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.009  -1.292  -3.001  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.263  -1.678  -2.158  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.546  -3.113  -2.962  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.288  -4.388  -1.130  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.290  -3.294  -0.197  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.574  -2.090   0.672  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68   69                                             
CONECT    3    2    4    5   70                                             
CONECT    4    3   71   72   73                                             
CONECT    5    3    6   63   74                                             
CONECT    6    5    7   75                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   81                                                  
CONECT   14   13   15   82                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   83                                                       
CONECT   17   15   18   84                                                  
CONECT   18   17   12   85                                                  
CONECT   19    9   20   21                                                  
CONECT   20   19   86   87   88                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32   89                                             
CONECT   24   23   25   90   91                                             
CONECT   25   24   26   92   93                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   94                                                  
CONECT   28   27   29   95                                                  
CONECT   29   28   30   96                                                  
CONECT   30   29   31   97                                                  
CONECT   31   30   26   98                                                  
CONECT   32   23   33   99                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39  100                                             
CONECT   36   35   37   38  101                                             
CONECT   37   36  102  103  104                                             
CONECT   38   36  105  106  107                                             
CONECT   39   35   40  108                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   58  109                                             
CONECT   43   42   44  110                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  111                                                  
CONECT   47   46   48   55  112                                             
CONECT   48   47   49  113  114                                             
CONECT   49   48   50  115  116                                             
CONECT   50   49   51  117  118                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52  119  120                                                  
CONECT   54   52  121  122                                                  
CONECT   55   47   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  123                                                       
CONECT   58   42   59  124  125                                             
CONECT   59   58   60  126  127                                             
CONECT   60   59   61  128  129                                             
CONECT   61   60   62  130  131                                             
CONECT   62   61   63  132                                                  
CONECT   63   62   64    5                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   20                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   58                                                            
CONECT  126   59                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   61                                                            
CONECT  131   61                                                            
CONECT  132   62                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  268    0
END
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3D PDB for NP0008634 (Anabaenopeptin HU982)

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SMILES for NP0008634 (Anabaenopeptin HU982)
[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])(C([H])([H])[H])C([H])([H])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([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
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INCHI for NP0008634 (Anabaenopeptin HU982)
InChI=1S/C45H68N10O9/c1-6-28(4)37-40(59)48-25-11-10-15-32(51-45(64)52-34(43(62)63)16-12-26-49-44(46)47)38(57)53-36(27(2)3)41(60)50-33(23-19-29-13-8-7-9-14-29)42(61)55(5)35(39(58)54-37)24-20-30-17-21-31(56)22-18-30/h7-9,13-14,17-18,21-22,27-28,32-37,56H,6,10-12,15-16,19-20,23-26H2,1-5H3,(H,48,59)(H,50,60)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)/t28-,32+,33-,34-,35-,36-,37-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-({[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoateGenerator
Chemical FormulaC45H68N10O9
Average Mass893.1000 Da
Monoisotopic Mass892.51707 Da
IUPAC Name(2S)-2-({[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-[(diaminomethylidene)amino]pentanoic acid
Traditional Name(2S)-2-({[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-[(diaminomethylidene)amino]pentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC1=O)NC(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(C)C
InChI Identifier
InChI=1S/C45H68N10O9/c1-6-28(4)37-40(59)48-25-11-10-15-32(51-45(64)52-34(43(62)63)16-12-26-49-44(46)47)38(57)53-36(27(2)3)41(60)50-33(23-19-29-13-8-7-9-14-29)42(61)55(5)35(39(58)54-37)24-20-30-17-21-31(56)22-18-30/h7-9,13-14,17-18,21-22,27-28,32-37,56H,6,10-12,15-16,19-20,23-26H2,1-5H3,(H,48,59)(H,50,60)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)/t28-,32+,33-,34-,35-,36-,37-/m0/s1
InChI KeyZAPKLLKIVMKJFJ-RCYTZTELSA-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
Microcystis aeruginosaNPAtlas
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
    • 

  • Arginine or derivatives
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Cyclic carboximidic acid
    • 

  • Carboxamide group
    • 

  • Guanidine
    • 

  • Isourea
    • 

  • Lactam
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Organoheterocyclic compound
    • 

  • Carboximidamide
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Azacycle
    • 

  • Imine
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • 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
logP1.62ALOGPS
logP0.67ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)11.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area299.77 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity238.44 m³·mol⁻¹ChemAxon
Polarizability96.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001169  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436372  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102483843  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References