Np mrd loader

Showing NP-Card for Anabaenopeptin 882 (NP0014331)

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Record Information
Version2.0
Created at2021-01-05 23:31:55 UTC
Updated at2021-07-15 17:17:00 UTC
NP-MRD IDNP0014331
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnabaenopeptin 882
Provided ByNPAtlasNPAtlas Logo
Description Anabaenopeptin 882 is found in Nostoc. Based on a literature review very few articles have been published on Anabaenopeptin 882.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014331 (Anabaenopeptin 882)


  Mrv1652307042107013D          

126129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0014331 (Anabaenopeptin 882)

     RDKit          3D

126129  0  0  0  0  0  0  0  0999 V2000
    1.7884   -3.1853   -3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5402   -2.7888   -0.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1976   -3.4511    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5168    0.6890    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014331 (Anabaenopeptin 882)


  Mrv1652307042107013D          

126129  0  0  0  0            999 V2000
    1.7884   -3.1853   -3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -3.7757   -1.7014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5402   -2.7888   -0.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1976   -3.4511    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.4645   -0.8217 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0563   -0.6205    0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.6890    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.4680    1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    1.3279   -0.2700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8429    0.5244   -0.3617 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    0.9188    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    2.0484    0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    0.1480    0.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392    0.5449    0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4575    0.7621   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8163    1.1714   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4380    1.7257    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5279    2.7337    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3713   -1.6185    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -2.2037    1.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -2.4987   -0.3109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4604   -3.9709    0.0398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6124   -4.4064    0.8810 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014331

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H62N8O9/c1-5-30(2)40-45(61)55(4)38(25-24-31-17-9-6-10-18-31)44(60)51-36(29-39(56)48-3)43(59)50-35(27-32-19-11-7-12-20-32)41(57)49-26-16-15-23-34(42(58)54-40)52-47(64)53-37(46(62)63)28-33-21-13-8-14-22-33/h6-14,17-22,30,34-38,40H,5,15-16,23-29H2,1-4H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,54,58)(H,62,63)(H2,52,53,64)/t30-,34-,35+,36+,37+,38-,40-/m0/s1

> <INCHI_KEY>
JVTHGOZICQCMEX-UHFFFAOYSA-N

> <FORMULA>
C47H62N8O9

> <MOLECULAR_WEIGHT>
883.06

> <EXACT_MASS>
882.463975608

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
95.48968682803317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.6854382726666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.8851072175513

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8174352863027976

> <JCHEM_POLAR_SURFACE_AREA>
244.24

> <JCHEM_REFRACTIVITY>
237.10049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014331 (Anabaenopeptin 882)

     RDKit          3D

126129  0  0  0  0  0  0  0  0999 V2000
    1.7884   -3.1853   -3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -3.7757   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -2.7888   -0.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1976   -3.4511    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.4645   -0.8217 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0563   -0.6205    0.3470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.6890    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.4680    1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    1.3279   -0.2700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8429    0.5244   -0.3617 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    0.9188    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    2.0484    0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    0.1480    0.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392    0.5449    0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4575    0.7621   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8163    1.1714   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    0.1522   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0629    0.4152    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4380    1.7257    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5279    2.7337    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2401    2.4515    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -0.5023    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3787   -1.5659    1.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -0.3642    2.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.8920   -1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    2.4731   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    3.8825   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    4.2797   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    4.2708    0.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    3.6237    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0014331 (Anabaenopeptin 882)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.788  -3.185  -3.031  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.458  -3.776  -1.701  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -2.789  -0.565  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.198  -3.451   0.730  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.911  -1.464  -0.822  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.056  -0.621   0.347  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.517   0.689   0.425  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.861   1.468   1.215  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.657   1.328  -0.270  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.843   0.524  -0.362  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.095   0.919   0.189  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.106   2.048   0.790  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.263   0.148   0.100  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.539   0.545   0.659  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.457   0.762  -0.527  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.816   1.171  -0.175  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.756   0.152  -0.002  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.063   0.415   0.333  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.438   1.726   0.498  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.528   2.734   0.331  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.240   2.451   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.049  -0.502   1.575  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.379  -1.566   1.754  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.248  -0.364   2.256  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.266   1.892  -1.639  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.894   2.473  -1.542  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.916   3.882  -0.998  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.536   4.280  -0.699  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.779   4.271   0.716  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.836   3.624   1.390  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.565   2.925   2.431  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.267   3.677   0.999  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.698   5.126   0.925  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.106   5.322   0.552  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.091   5.311   1.515  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.424   5.501   1.220  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.817   5.713  -0.079  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.860   5.729  -1.061  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.509   5.534  -0.742  0.00  0.00           C+0
HETATM   40  N   UNK     0      -3.411   3.016  -0.278  0.00  0.00           N+0
HETATM   41  C   UNK     0      -3.368   1.617  -0.460  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.042   1.233  -1.629  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.657   0.589   0.552  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.933  -0.162   0.263  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.115   0.781   0.254  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.982   2.012   0.455  0.00  0.00           O+0
HETATM   47  N   UNK     0      -7.410   0.244   0.009  0.00  0.00           N+0
HETATM   48  C   UNK     0      -8.564   1.121  -0.006  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.542  -0.221   0.919  0.00  0.00           N+0
HETATM   50  C   UNK     0      -2.371  -1.619   0.844  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.110  -2.204   1.951  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.447  -2.499  -0.311  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.460  -3.971   0.040  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.612  -4.406   0.881  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.425  -5.891   1.097  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.975  -6.791   0.215  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.779  -8.134   0.446  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.054  -8.597   1.525  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.518  -7.639   2.388  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.700  -6.289   2.179  0.00  0.00           C+0
HETATM   61  N   UNK     0      -1.539  -2.215  -1.410  0.00  0.00           N+0
HETATM   62  C   UNK     0      -1.962  -2.877  -2.675  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.397  -1.430  -1.467  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.512  -0.416  -2.296  0.00  0.00           O+0
HETATM   65  H   UNK     0       1.223  -2.290  -3.292  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.496  -3.955  -3.804  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.876  -3.054  -3.100  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.270  -4.542  -1.496  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.537  -4.386  -1.667  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.667  -2.601  -0.472  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.061  -3.566   1.432  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.393  -3.015   1.310  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.867  -4.517   0.521  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.668  -0.973  -1.550  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.770  -1.056   1.281  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.991   2.255   0.304  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.853  -0.411  -0.846  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.223  -0.768  -0.397  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.404   1.519   1.213  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.981   1.611  -1.100  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.397  -0.140  -1.157  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.478  -0.882  -0.130  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.766  -0.419   0.458  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.484   1.922   0.765  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.875   3.766   0.474  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.517   3.248  -0.132  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.377  -0.855   3.115  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.961   2.732  -1.851  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.286   1.133  -2.435  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.439   2.529  -2.578  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.173   1.885  -0.962  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.516   3.974  -0.081  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.290   4.544  -1.807  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.176   3.637  -1.296  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.699   5.324  -1.083  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.080   4.811   1.306  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.906   3.182   1.778  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.987   5.619   0.195  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.451   5.606   1.902  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.848   5.147   2.577  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.171   5.488   1.991  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.868   5.864  -0.326  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.180   5.895  -2.080  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.836   5.572  -1.573  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.557   3.661  -1.127  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.927   1.207   1.476  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.180  -0.939   1.004  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.938  -0.544  -0.804  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.512  -0.771  -0.157  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.303   0.802   0.759  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.007   1.238  -1.006  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.242   2.143   0.304  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.710   0.350   1.318  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.514  -2.356  -0.743  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.367  -4.573  -0.902  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.540  -4.229   0.614  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.599  -3.913   1.867  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.548  -4.207   0.324  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.543  -6.402  -0.627  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.222  -8.835  -0.262  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.894  -9.662   1.714  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.941  -7.951   3.249  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.262  -5.570   2.881  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.058  -3.055  -2.696  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.507  -3.881  -2.762  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.772  -2.221  -3.551  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   25   76                                             
CONECT   10    9   11   77                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   78                                                  
CONECT   14   13   15   22   79                                             
CONECT   15   14   16   80   81                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   82                                                  
CONECT   18   17   19   83                                                  
CONECT   19   18   20   84                                                  
CONECT   20   19   21   85                                                  
CONECT   21   20   16   86                                                  
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   87                                                       
CONECT   25    9   26   88   89                                             
CONECT   26   25   27   90   91                                             
CONECT   27   26   28   92   93                                             
CONECT   28   27   29   94   95                                             
CONECT   29   28   30   96                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40   97                                             
CONECT   33   32   34   98   99                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36  100                                                  
CONECT   36   35   37  101                                                  
CONECT   37   36   38  102                                                  
CONECT   38   37   39  103                                                  
CONECT   39   38   34  104                                                  
CONECT   40   32   41  105                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49  106                                             
CONECT   44   43   45  107  108                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  109                                                  
CONECT   48   47  110  111  112                                             
CONECT   49   43   50  113                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   61  114                                             
CONECT   53   52   54  115  116                                             
CONECT   54   53   55  117  118                                             
CONECT   55   54   56   60                                                  
CONECT   56   55   57  119                                                  
CONECT   57   56   58  120                                                  
CONECT   58   57   59  121                                                  
CONECT   59   58   60  122                                                  
CONECT   60   59   55  123                                                  
CONECT   61   52   62   63                                                  
CONECT   62   61  124  125  126                                             
CONECT   63   61   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   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   54                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   60                                                            
CONECT  124   62                                                            
CONECT  125   62                                                            
CONECT  126   62                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  258    0
END
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3D PDB for NP0014331 (Anabaenopeptin 882)

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SMILES for NP0014331 (Anabaenopeptin 882)
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([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])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])C([H])([H])[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])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0014331 (Anabaenopeptin 882)
InChI=1S/C47H62N8O9/c1-5-30(2)40-45(61)55(4)38(25-24-31-17-9-6-10-18-31)44(60)51-36(29-39(56)48-3)43(59)50-35(27-32-19-11-7-12-20-32)41(57)49-26-16-15-23-34(42(58)54-40)52-47(64)53-37(46(62)63)28-33-21-13-8-14-22-33/h6-14,17-22,30,34-38,40H,5,15-16,23-29H2,1-4H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,54,58)(H,62,63)(H2,52,53,64)/t30-,34-,35+,36+,37+,38-,40-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-({[3-benzyl-12-(butan-2-yl)-2,5,8,14-tetrahydroxy-10-methyl-6-[(methyl-C-hydroxycarbonimidoyl)methyl]-11-oxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,7,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoateGenerator
Chemical FormulaC47H62N8O9
Average Mass883.0600 Da
Monoisotopic Mass882.46398 Da
IUPAC Name(2R)-2-({[(3R,6R,9S,12S,15S)-3-benzyl-12-[(2S)-butan-2-yl]-10-methyl-6-[(methylcarbamoyl)methyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid
Traditional Name(2R)-2-({[(3R,6R,9S,12S,15S)-3-benzyl-12-[(2S)-butan-2-yl]-10-methyl-6-[(methylcarbamoyl)methyl]-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)NC)NC(=O)C(CCC2=CC=CC=C2)N(C)C1=O)NC(=O)NC(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C47H62N8O9/c1-5-30(2)40-45(61)55(4)38(25-24-31-17-9-6-10-18-31)44(60)51-36(29-39(56)48-3)43(59)50-35(27-32-19-11-7-12-20-32)41(57)49-26-16-15-23-34(42(58)54-40)52-47(64)53-37(46(62)63)28-33-21-13-8-14-22-33/h6-14,17-22,30,34-38,40H,5,15-16,23-29H2,1-4H3,(H,48,56)(H,49,57)(H,50,59)(H,51,60)(H,54,58)(H,62,63)(H2,52,53,64)
InChI KeyJVTHGOZICQCMEX-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
NostocNPAtlas
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
logP2.7ALOGPS
logP2.69ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area244.24 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity237.1 m³·mol⁻¹ChemAxon
Polarizability95.49 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028887  
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 Compound146684899  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References