NP-MRD: Showing NP-Card for Anabaenopeptin 802 (NP0014322)

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Record Information

Version

2.0

Created at

2021-01-05 23:31:28 UTC

Updated at

2021-07-15 17:16:59 UTC

NP-MRD ID

NP0014322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anabaenopeptin 802

Provided By

NPAtlas

Description

Anabaenopeptin 802 is found in Unknown sp. Anabaenopeptin 802 was first documented in 2020 (PMID: 32825321). Based on a literature review very few articles have been published on Anabaenopeptin 802.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

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M  END

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107013D          

116119  0  0  0  0            999 V2000
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    7.5690   -1.4336   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553   -1.5379   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0636   -0.9400    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1093   -2.7585    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    2.0324   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7022    1.0211    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.7932    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.0260    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    4.2215    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    3.9691    2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0024   -2.8435   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1230   -7.2996   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -7.4660    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5508   -3.6497    4.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -2.6123    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -3.7342   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
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  5 68  1  1  0  0  0
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 56116  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H58N8O8/c1-7-25(4)35-39(54)46-33(22-28-23-44-30-18-12-11-17-29(28)30)40(55)50(6)26(5)36(51)45-32(21-27-15-9-8-10-16-27)37(52)43-20-14-13-19-31(38(53)48-35)47-42(58)49-34(24(2)3)41(56)57/h8-12,15-18,23-26,31-35,44H,7,13-14,19-22H2,1-6H3,(H,43,52)(H,45,51)(H,46,54)(H,48,53)(H,56,57)(H2,47,49,58)/t25-,26+,31+,32-,33+,34+,35+/m0/s1

> <INCHI_KEY>
FMXKKRVABMYCJR-UHFFFAOYSA-N

> <FORMULA>
C42H58N8O8

> <MOLECULAR_WEIGHT>
802.974

> <EXACT_MASS>
802.43776086

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.44337401669225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.795878912333331

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.947322429497236

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.822212939405769

> <JCHEM_POLAR_SURFACE_AREA>
230.93

> <JCHEM_REFRACTIVITY>
215.2083

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
    3.2300   -4.5467   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -3.5785   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -2.5847   -0.6571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0506   -3.3984    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -1.5514   -1.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6286   -0.8333   -2.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.5362   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    1.1428   -3.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    1.4047   -1.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5588    0.6977   -0.5876 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.8336   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    1.5617   -1.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    0.1851    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459    0.3278   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9675    0.9142    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    1.2019    2.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    1.1396    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928   -1.0237   -0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4759   -0.8369   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -1.9148    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    2.2418   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.0010    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    3.0939    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    3.4476    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    2.2922    1.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.3426    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    1.4376    1.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    3.3941    0.6898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1414    4.5953    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474    5.6215    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    6.5615    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212    7.5439   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    7.6134   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162    6.6826    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    5.7014    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948    2.9831    0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    1.7871    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    1.8313    1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    0.4288   -0.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0641    0.0631   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.3457   -1.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    1.3602   -2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.5403   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -0.0988   -1.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -1.9096   -0.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8255   -2.7209   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -4.1135   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -5.2924   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698   -6.2891   -0.0843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -5.8076    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -6.4048    2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698   -5.6569    3.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -4.2999    3.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -3.6825    2.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -4.4295    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -2.6621   -1.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -2.2702   -1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -2.5289   -3.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -3.9008   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -5.1689   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -5.1254   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -4.1083   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -3.0556   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -2.1476   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -2.7670    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -3.7899    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -4.2400   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.9519   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -1.4785   -3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    2.1027   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    0.0968    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -0.4242    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901    0.9745   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5690   -1.4336   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553   -1.5379   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0636   -0.9400    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2753   -1.3318    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1347    2.0047    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6551    4.2443    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    6.4769    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6061   -0.2291    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -0.3396   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5107    0.9755   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642   -0.6319   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.9074   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    1.8164   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    2.0652   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.8120    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -2.3212   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -2.8435   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -5.3836   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -7.2996   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -7.4660    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -6.0878    4.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508   -3.6497    4.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -2.6123    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -3.7342   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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  1 60  1  0
  1 61  1  0
  2 62  1  0
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  3 64  1  1
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  4 67  1  0
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 56116  1  0
M  END

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       3.230  -4.547  -0.890  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.340  -3.579  -1.685  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.826  -2.585  -0.657  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.051  -3.398   0.379  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.890  -1.551  -1.271  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.629  -0.833  -2.288  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.887   0.536  -2.380  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.390   1.143  -3.398  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.660   1.405  -1.468  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.559   0.698  -0.588  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.954   0.834  -0.782  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.380   1.562  -1.711  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.916   0.185   0.021  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.346   0.328  -0.190  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.968   0.914   1.031  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.287   1.202   2.051  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.334   1.140   1.019  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.993  -1.024  -0.444  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.476  -0.837  -0.665  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.763  -1.915   0.755  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.734   2.242  -0.642  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.011   2.001   0.825  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.531   3.094   1.714  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.077   3.448   1.560  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.762   2.292   1.339  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.181   2.343   1.352  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.823   1.438   1.967  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.980   3.394   0.690  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.141   4.595   1.613  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.947   5.622   0.916  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.302   6.561   0.104  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.021   7.544  -0.550  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.376   7.613  -0.414  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.016   6.683   0.390  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.310   5.701   1.045  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.295   2.983   0.272  0.00  0.00           N+0
HETATM   37  C   UNK     0      -4.983   1.787   0.496  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.004   1.831   1.282  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.729   0.429  -0.041  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.064   0.063  -0.751  0.00  0.00           C+0
HETATM   41  N   UNK     0      -3.744   0.346  -1.072  0.00  0.00           N+0
HETATM   42  C   UNK     0      -3.902   1.360  -2.147  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.678  -0.540  -1.199  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.663  -0.099  -1.867  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.523  -1.910  -0.690  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.825  -2.721  -0.803  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.600  -4.114  -0.271  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.442  -5.292  -0.960  0.00  0.00           C+0
HETATM   49  N   UNK     0      -3.270  -6.289  -0.084  0.00  0.00           N+0
HETATM   50  C   UNK     0      -3.309  -5.808   1.180  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.187  -6.405   2.418  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.270  -5.657   3.574  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.476  -4.300   3.463  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.599  -3.683   2.244  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.517  -4.430   1.088  0.00  0.00           C+0
HETATM   56  N   UNK     0      -1.459  -2.662  -1.292  0.00  0.00           N+0
HETATM   57  C   UNK     0      -0.281  -2.270  -1.896  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.111  -2.529  -3.146  0.00  0.00           O+0
HETATM   59  H   UNK     0       3.930  -3.901  -0.294  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.654  -5.169  -0.208  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.874  -5.125  -1.577  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.538  -4.108  -2.197  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.054  -3.056  -2.363  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.727  -2.148  -0.200  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.311  -2.767   0.912  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.783  -3.790   1.097  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.574  -4.240  -0.162  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.503  -0.952  -0.456  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.000  -1.478  -3.061  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.255   2.103  -2.115  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.256   0.097   0.193  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.592  -0.424   0.801  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.590   0.975  -1.033  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.788   1.929   0.593  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.569  -1.434  -1.381  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.855  -1.538  -1.446  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.064  -0.940   0.283  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.701   0.175  -1.066  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.715  -2.375   1.086  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.275  -1.332   1.569  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.109  -2.759   0.448  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.693   2.032  -0.929  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.893   3.334  -0.841  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.135   2.005   0.909  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.702   1.021   1.184  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.732   2.793   2.763  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.100   4.026   1.452  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.093   4.221   0.785  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.183   3.969   2.530  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.292   1.379   1.163  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.437   3.816  -0.210  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.175   5.084   1.850  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.655   4.244   2.541  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.240   6.477   0.020  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.492   8.255  -1.170  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.949   8.387  -0.928  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.111   6.763   0.482  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.853   5.001   1.659  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.792   3.756  -0.296  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.606  -0.229   0.816  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.790  -0.340  -0.018  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.511   0.976  -1.187  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.864  -0.632  -1.596  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.730   0.907  -3.145  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.890   1.816  -2.150  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.060   2.065  -1.967  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.324  -1.812   0.416  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.644  -2.321  -0.218  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.002  -2.844  -1.876  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.457  -5.384  -2.030  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.123  -7.300  -0.283  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.025  -7.466   2.532  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.180  -6.088   4.560  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.551  -3.650   4.342  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.765  -2.612   2.138  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.616  -3.734  -1.268  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4    5   64                                             
CONECT    4    3   65   66   67                                             
CONECT    5    3    6   57   68                                             
CONECT    6    5    7   69                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21   70                                             
CONECT   10    9   11   71                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   72                                                  
CONECT   14   13   15   18   73                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   74                                                       
CONECT   18   14   19   20   75                                             
CONECT   19   18   76   77   78                                             
CONECT   20   18   79   80   81                                             
CONECT   21    9   22   82   83                                             
CONECT   22   21   23   84   85                                             
CONECT   23   22   24   86   87                                             
CONECT   24   23   25   88   89                                             
CONECT   25   24   26   90                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   91                                             
CONECT   29   28   30   92   93                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   94                                                  
CONECT   32   31   33   95                                                  
CONECT   33   32   34   96                                                  
CONECT   34   33   35   97                                                  
CONECT   35   34   30   98                                                  
CONECT   36   28   37   99                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41  100                                             
CONECT   40   39  101  102  103                                             
CONECT   41   39   42   43                                                  
CONECT   42   41  104  105  106                                             
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   56  107                                             
CONECT   46   45   47  108  109                                             
CONECT   47   46   48   55                                                  
CONECT   48   47   49  110                                                  
CONECT   49   48   50  111                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52  112                                                  
CONECT   52   51   53  113                                                  
CONECT   53   52   54  114                                                  
CONECT   54   53   55  115                                                  
CONECT   55   54   47   50                                                  
CONECT   56   45   57  116                                                  
CONECT   57   56   58    5                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
CONECT  116   56                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  238    0
END

RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({[3-benzyl-12-(butan-2-yl)-2,5,11,14-tetrahydroxy-9-[(1H-indol-3-yl)methyl]-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylbutanoate	Generator

Chemical Formula

C₄₂H₅₈N₈O₈

Average Mass

802.9740 Da

Monoisotopic Mass

802.43776 Da

IUPAC Name

(2R)-2-({[(3S,6R,9R,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-[(1H-indol-3-yl)methyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylbutanoic acid

Traditional Name

(2R)-2-({[(3S,6R,9R,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)N(C)C(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)NC(=O)NC(C(C)C)C(O)=O

InChI Identifier

InChI=1S/C42H58N8O8/c1-7-25(4)35-39(54)46-33(22-28-23-44-30-18-12-11-17-29(28)30)40(55)50(6)26(5)36(51)45-32(21-27-15-9-8-10-16-27)37(52)43-20-14-13-19-31(38(53)48-35)47-42(58)49-34(24(2)3)41(56)57/h8-12,15-18,23-26,31-35,44H,7,13-14,19-22H2,1-6H3,(H,43,52)(H,45,51)(H,46,54)(H,48,53)(H,56,57)(H2,47,49,58)

InChI Key

FMXKKRVABMYCJR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Unknown sp.	NPAtlas	26096276

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.72	ALOGPS
logP	2.8	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	230.93 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	215.21 m³·mol⁻¹	ChemAxon
Polarizability	86.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028786

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Saha S, Esposito G, Urajova P, Mares J, Ewe D, Caso A, Macho M, Delawska K, Kust A, Hrouzek P, Juran J, Costantino V, Saurav K: Discovery of Unusual Cyanobacterial Tryptophan-Containing Anabaenopeptins by MS/MS-Based Molecular Networking. Molecules. 2020 Aug 20;25(17). pii: molecules25173786. doi: 10.3390/molecules25173786. [PubMed:32825321 ]

Showing NP-Card for Anabaenopeptin 802 (NP0014322)

MOL for NP0014322 (Anabaenopeptin 802)

3D MOL for NP0014322 (Anabaenopeptin 802)

3D SDF for NP0014322 (Anabaenopeptin 802)

3D-SDF for NP0014322 (Anabaenopeptin 802)

PDB for NP0014322 (Anabaenopeptin 802)

3D PDB for NP0014322 (Anabaenopeptin 802)

SMILES for NP0014322 (Anabaenopeptin 802)

INCHI for NP0014322 (Anabaenopeptin 802)

Structure for NP0014322 (Anabaenopeptin 802)

3D Structure for NP0014322 (Anabaenopeptin 802)