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Showing NP-Card for Anabaenopeptin 915 (NP0008170)

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Record Information
Version2.0
Created at2020-12-09 05:49:34 UTC
Updated at2021-07-15 16:59:37 UTC
NP-MRD IDNP0008170
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnabaenopeptin 915
Provided ByNPAtlasNPAtlas Logo
DescriptionAnabaenopeptin 915 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Anabaenopeptin 915 is found in Planktothrix and Planktothrix agardhii. Based on a literature review very few articles have been published on Anabaenopeptin 915.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008170 (Anabaenopeptin 915)


  Mrv1652307012119543D          

131134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008170 (Anabaenopeptin 915)

     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
   -3.6783   -5.8605    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -4.6153    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -4.1637   -0.4494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2872   -5.2984   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -3.7293   -0.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008170 (Anabaenopeptin 915)


  Mrv1652307012119543D          

131134  0  0  0  0            999 V2000
   -3.6783   -5.8605    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -4.6153    0.9403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9691   -4.1637   -0.4494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2872   -5.2984   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -3.7293   -0.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1594   -2.6122    0.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -1.7582    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.8565    2.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9102   -0.2322   -0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.1301   -0.9291   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9457   -0.7510   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2502   -1.2827   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5851    0.9849    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    1.2383   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    1.3016   -2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    1.4532   -0.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3901    2.8580   -0.8035 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7574    3.8507    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    3.3659   -2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    0.6043   -1.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -0.8105   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -1.5050   -2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528   -1.3891    0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4769   -1.3301    0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8189   -0.7791   -0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676   -0.3709   -1.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4284    0.9352   -0.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1753    0.9306    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.5446    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1989    0.5547    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992    0.9389    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914    0.9521    3.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2691    1.3305    2.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    1.3181    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7307   -1.4811   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6119   -2.5310   -0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7703   -1.4684   -2.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -2.7966    0.1482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7008   -3.2018   -0.9582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9693   -4.4777   -0.4852 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0826   -4.9166   -1.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6341   -3.8166   -2.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -3.5447   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -3.1507   -2.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2656   -3.8465    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -4.8681    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713   -3.3315   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -5.2613   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693   -5.2378   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -6.3014   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1498   -1.1179   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9333    1.6814   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362   -0.5989   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5465   -1.4907   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3168   -2.2213   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0529    0.1050    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5641    4.2355   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    3.7581   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    2.5702   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    1.0349   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7297   -1.6543    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1301    1.2340   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008170

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H65N7O11/c1-6-29(4)41-44(61)49-26-8-7-9-36(51-48(66)52-38(47(64)65)27-32-14-22-35(58)23-15-32)42(59)53-40(28(2)3)45(62)50-37(24-16-30-10-18-33(56)19-11-30)46(63)55(5)39(43(60)54-41)25-17-31-12-20-34(57)21-13-31/h10-15,18-23,28-29,36-41,56-58H,6-9,16-17,24-27H2,1-5H3,(H,49,61)(H,50,62)(H,53,59)(H,54,60)(H,64,65)(H2,51,52,66)/t29-,36+,37-,38-,39-,40-,41-/m0/s1

> <INCHI_KEY>
KWDLKNNQGMAHJR-HBWVXJRASA-N

> <FORMULA>
C48H65N7O11

> <MOLECULAR_WEIGHT>
916.086

> <EXACT_MASS>
915.474205941

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
98.48675052776305

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
4.3318846519999985

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.027518220298944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6221141194337796

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890023784545

> <JCHEM_POLAR_SURFACE_AREA>
275.8299999999999

> <JCHEM_REFRACTIVITY>
243.88550000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008170 (Anabaenopeptin 915)

     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
   -3.6783   -5.8605    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -4.6153    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -4.1637   -0.4494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2872   -5.2984   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -3.7293   -0.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1594   -2.6122    0.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -1.7582    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.8565    2.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -0.6415    0.9124 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008170 (Anabaenopeptin 915)

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      -3.678  -5.861   1.396  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.402  -4.615   0.940  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.969  -4.164  -0.449  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.287  -5.298  -1.408  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.566  -3.729  -0.508  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.159  -2.612   0.310  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.802  -1.758   1.151  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.571  -1.857   2.411  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.793  -0.642   0.912  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.910  -0.232  -0.478  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.970   0.782  -0.845  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.358   0.273  -0.678  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.859  -0.438  -1.759  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.130  -0.929  -1.690  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.946  -0.751  -0.587  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.250  -1.283  -0.575  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.415  -0.044   0.460  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.138   0.460   0.412  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.400   0.457   1.832  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.470   0.889   2.754  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.172   1.087   1.973  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.654   1.073   3.196  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.281   1.798   1.038  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.960   3.034   0.462  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.355   3.991   1.550  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.016   5.184   1.002  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.293   6.321   0.717  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.965   7.420   0.187  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.336   7.392  -0.058  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.009   8.477  -0.585  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.031   6.256   0.231  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.364   5.167   0.757  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.585   0.985   0.091  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.453   1.238  -0.794  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.130   1.302  -2.060  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.899   1.453  -0.591  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.390   2.858  -0.804  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.757   3.851   0.170  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.270   3.366  -2.213  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.670   0.604  -1.510  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.848  -0.811  -1.326  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.820  -1.505  -2.370  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.053  -1.389   0.046  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.477  -1.330   0.391  0.00  0.00           N+0
HETATM   45  C   UNK     0       5.430  -0.864  -0.532  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.124  -0.516  -1.686  0.00  0.00           O+0
HETATM   47  N   UNK     0       6.819  -0.779  -0.167  0.00  0.00           N+0
HETATM   48  C   UNK     0       7.768  -0.371  -1.155  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.428   0.935  -0.856  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.175   0.931   0.415  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.507   0.545   0.418  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.199   0.555   1.587  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.599   0.939   2.753  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.291   0.952   3.938  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.269   1.331   2.785  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.570   1.318   1.592  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.731  -1.481  -1.352  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.612  -2.531  -0.636  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.770  -1.468  -2.272  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.612  -2.797   0.148  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.701  -3.202  -0.958  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.969  -4.478  -0.485  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.083  -4.917  -1.618  0.00  0.00           C+0
HETATM   64  N   UNK     0      -0.634  -3.817  -2.161  0.00  0.00           N+0
HETATM   65  C   UNK     0      -2.013  -3.545  -1.894  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.802  -3.151  -2.775  0.00  0.00           O+0
HETATM   67  H   UNK     0      -2.967  -6.257   0.676  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.379  -6.699   1.647  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.121  -5.690   2.357  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.266  -3.846   1.712  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.488  -4.868   0.950  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.671  -3.332  -0.704  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.619  -5.261  -2.287  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.369  -5.238  -1.695  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.145  -6.301  -0.956  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.975  -4.658  -0.156  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.081  -2.457   0.203  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.751  -1.076   1.231  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.004   0.184  -0.973  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.150  -1.118  -1.144  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.797   1.200  -1.860  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.933   1.681  -0.157  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.236  -0.599  -2.655  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.547  -1.491  -2.530  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.317  -2.221  -0.210  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.053   0.105   1.347  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.805   1.019   1.268  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.009   1.001   3.770  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.919   1.835   2.477  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.247   0.141   2.857  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.428   2.295   1.619  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.861   2.678  -0.073  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.347   3.567  -0.262  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.424   4.218   2.119  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.077   3.482   2.237  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.229   6.425   0.878  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.422   8.315  -0.045  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.549   9.324  -0.815  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.103   6.233   0.040  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.984   4.288   0.973  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.962  -0.043   0.067  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.257   1.184   0.437  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.487   2.870  -0.538  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.458   4.731   0.311  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.596   3.413   1.152  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.845   4.279  -0.221  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.564   4.236  -2.194  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.265   3.758  -2.526  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.907   2.570  -2.861  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.114   1.035  -2.365  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.504  -0.663   0.712  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.730  -1.654   1.352  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.099  -1.008   0.787  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.256  -0.251  -2.159  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.657   1.752  -0.764  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.130   1.234  -1.689  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.996   0.236  -0.506  0.00  0.00           H+0
HETATM  118  H   UNK     0      12.242   0.252   1.608  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.325   0.150   4.542  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.765   1.644   3.697  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.516   1.628   1.587  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.588  -2.036  -2.193  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.177  -3.042   1.157  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.549  -3.437   0.011  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.911  -2.487  -1.224  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.254  -3.545  -1.869  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.394  -4.248   0.421  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.761  -5.250  -0.273  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.567  -5.745  -1.258  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.726  -5.361  -2.422  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.155  -3.141  -2.807  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70   71                                             
CONECT    3    2    4    5   72                                             
CONECT    4    3   73   74   75                                             
CONECT    5    3    6   65   76                                             
CONECT    6    5    7   77                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19   78                                             
CONECT   10    9   11   79   80                                             
CONECT   11   10   12   81   82                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   83                                                  
CONECT   14   13   15   84                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   85                                                       
CONECT   17   15   18   86                                                  
CONECT   18   17   12   87                                                  
CONECT   19    9   20   21                                                  
CONECT   20   19   88   89   90                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33   91                                             
CONECT   24   23   25   92   93                                             
CONECT   25   24   26   94   95                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   96                                                  
CONECT   28   27   29   97                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   98                                                       
CONECT   31   29   32   99                                                  
CONECT   32   31   26  100                                                  
CONECT   33   23   34  101                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40  102                                             
CONECT   37   36   38   39  103                                             
CONECT   38   37  104  105  106                                             
CONECT   39   37  107  108  109                                             
CONECT   40   36   41  110                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   60  111                                             
CONECT   44   43   45  112                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  113                                                  
CONECT   48   47   49   57  114                                             
CONECT   49   48   50  115  116                                             
CONECT   50   49   51   56                                                  
CONECT   51   50   52  117                                                  
CONECT   52   51   53  118                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53  119                                                       
CONECT   55   53   56  120                                                  
CONECT   56   55   50  121                                                  
CONECT   57   48   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57  122                                                       
CONECT   60   43   61  123  124                                             
CONECT   61   60   62  125  126                                             
CONECT   62   61   63  127  128                                             
CONECT   63   62   64  129  130                                             
CONECT   64   63   65  131                                                  
CONECT   65   64   66    5                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    5                                                            
CONECT   77    6                                                            
CONECT   78    9                                                            
CONECT   79   10                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   13                                                            
CONECT   84   14                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   59                                                            
CONECT  123   60                                                            
CONECT  124   60                                                            
CONECT  125   61                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  268    0
END
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3D PDB for NP0008170 (Anabaenopeptin 915)

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SMILES for NP0008170 (Anabaenopeptin 915)
[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(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(O[H])C([H])=C1[H]
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INCHI for NP0008170 (Anabaenopeptin 915)
InChI=1S/C48H65N7O11/c1-6-29(4)41-44(61)49-26-8-7-9-36(51-48(66)52-38(47(64)65)27-32-14-22-35(58)23-15-32)42(59)53-40(28(2)3)45(62)50-37(24-16-30-10-18-33(56)19-11-30)46(63)55(5)39(43(60)54-41)25-17-31-12-20-34(57)21-13-31/h10-15,18-23,28-29,36-41,56-58H,6-9,16-17,24-27H2,1-5H3,(H,49,61)(H,50,62)(H,53,59)(H,54,60)(H,64,65)(H2,51,52,66)/t29-,36+,37-,38-,39-,40-,41-/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-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-(4-hydroxyphenyl)propanoateGenerator
Chemical FormulaC48H65N7O11
Average Mass916.0860 Da
Monoisotopic Mass915.47421 Da
IUPAC Name(2S)-2-({[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid
Traditional Name(2S)-2-({[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic 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=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC1=O)NC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C(C)C
InChI Identifier
InChI=1S/C48H65N7O11/c1-6-29(4)41-44(61)49-26-8-7-9-36(51-48(66)52-38(47(64)65)27-32-14-22-35(58)23-15-32)42(59)53-40(28(2)3)45(62)50-37(24-16-30-10-18-33(56)19-11-30)46(63)55(5)39(43(60)54-41)25-17-31-12-20-34(57)21-13-31/h10-15,18-23,28-29,36-41,56-58H,6-9,16-17,24-27H2,1-5H3,(H,49,61)(H,50,62)(H,53,59)(H,54,60)(H,64,65)(H2,51,52,66)/t29-,36+,37-,38-,39-,40-,41-/m0/s1
InChI KeyKWDLKNNQGMAHJR-HBWVXJRASA-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
PlanktothrixNPAtlas
Planktothrix agardhiiLOTUS Database
Species Where Detected
Species NameSourceReference
Planktothrix agardhii CYA126/8KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Tyrosine or derivatives
    • 

  • Phenylalanine or derivatives
    • 

  • Macrolactam
    • 

  • N-carbamoyl-alpha-amino acid
    • 

  • N-carbamoyl-alpha-amino acid or derivatives
    • 

  • 3-phenylpropanoic-acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Amphetamine or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Urea
    • 

  • Secondary carboxylic acid amide
    • 

  • Carbonic acid derivative
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP2.5ALOGPS
logP4.33ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.62ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area275.83 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity243.89 m³·mol⁻¹ChemAxon
Polarizability98.49 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006610  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00047180  
Chemspider ID24612419  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25209871  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References