NP-MRD: Showing NP-Card for Aeruginosin GE686 (NP0011259)

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Record Information

Version

2.0

Created at

2021-01-05 21:00:51 UTC

Updated at

2021-07-15 17:08:24 UTC

NP-MRD ID

NP0011259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin GE686

Provided By

NPAtlas

Description

Aeruginosin GE686 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Aeruginosin GE686 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on Aeruginosin GE686.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121373D          

 87 89  0  0  0  0            999 V2000
    1.5549   -2.9271   -2.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -2.3163   -2.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9645   -2.6029   -0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9837   -4.0529   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -1.7248    0.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8083   -0.3693   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    0.2672    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -0.3405    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.5967    0.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9594    2.0037   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    1.6405    1.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9967    2.9927    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258    3.9081    2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    5.1565    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    6.3184    3.5242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    5.5479    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    6.8273    0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    4.6530   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415    5.1791   -1.6126 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6269    3.3824    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.6223   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -0.7270   -1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -2.3428    0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -2.0335   -0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4773    1.2577   -1.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.9101    0.9083   -1.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1593    1.2786   -2.0951 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6311   -2.4440   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6092    1.6213   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.7529   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    2.7065   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8155   -0.1898   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0204    0.8015   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0703    0.9055   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3283    2.4787   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811    5.2941   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3712   -4.0853    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -2.3081    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0853   -4.6418    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -4.3554    0.4961 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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M  END

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
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    2.8083   -0.3693   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6001    1.7529   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    2.7065   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    1.3423   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155   -0.1898   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175    1.2457   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204    0.8015   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0703    0.9055   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4731    2.4282   -4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3283    2.4787   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8811    5.2941   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450    5.1558   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -2.1363    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -3.6878   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -4.0853    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -2.3081    3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -1.1728    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.9265    4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.8917    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -2.2221    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -4.0996    4.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -3.9855    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -4.6418    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -4.3554    0.4961 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
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 25 26  2  0
 25 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 24 36  1  0
 36 37  1  0
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 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
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 20 12  1  0
 43 23  1  0
 43 37  1  0
  1 44  1  0
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  1 46  1  0
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  2 48  1  0
  3 49  1  1
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  9 55  1  1
 10 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 17 60  1  0
 20 61  1  0
 24 62  1  6
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
 34 72  1  0
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 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  1
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  1
 41 84  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  6
M  END


  Mrv1652307012121373D          

 87 89  0  0  0  0            999 V2000
    1.5549   -2.9271   -2.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -2.3163   -2.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9645   -2.6029   -0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9837   -4.0529   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -1.7248    0.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8083   -0.3693   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    0.2672    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -0.3405    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022    1.5967    0.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9594    2.0037   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    1.6405    1.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9967    2.9927    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258    3.9081    2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    5.1565    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    6.3184    3.5242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    5.5479    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    6.8273    0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    4.6530   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415    5.1791   -1.6126 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6269    3.3824    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3150   -3.3416    4.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5432   -3.3889    1.1236 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9620   -3.4108   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7928   -1.2501   -2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1017   -2.3100   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -4.6108   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0252    0.9220    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0204    0.8015   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4731    2.4282   -4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2932   -4.0996    4.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0853   -4.6418    2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  3  0  0  0
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 33 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 12  1  0  0  0  0
 43 23  1  0  0  0  0
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  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  1  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 13 59  1  0  0  0  0
 17 60  1  0  0  0  0
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 24 62  1  6  0  0  0
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 28 64  1  0  0  0  0
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 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  1  0  0  0
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 41 84  1  0  0  0  0
 42 85  1  0  0  0  0
 42 86  1  0  0  0  0
 43 87  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0011259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C([H])=C(C([H])=C1Br)C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44BrClN6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23+,24+/m0/s1

> <INCHI_KEY>
NONLYEHCSKGAFP-GPSFYHMWSA-N

> <FORMULA>
C29H44BrClN6O6

> <MOLECULAR_WEIGHT>
688.06

> <EXACT_MASS>
686.219424

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.76664168324248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanamido]-3-methylpentanoyl]-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.1970690489933167

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.059312227387714

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.597512528136567

> <JCHEM_PKA_STRONGEST_BASIC>
11.205899581158704

> <JCHEM_POLAR_SURFACE_AREA>
203.6

> <JCHEM_REFRACTIVITY>
166.1874

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanamido]-3-methylpentanoyl]-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.555  -2.927  -2.915  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.823  -2.316  -2.346  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.965  -2.603  -0.881  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.984  -4.053  -0.524  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.205  -1.725   0.052  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.808  -0.369  -0.185  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.372   0.267   0.950  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.324  -0.341   2.057  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.002   1.597   0.879  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.959   2.004  -0.455  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.418   1.641   1.373  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.997   2.993   1.288  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.926   3.908   2.326  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.466   5.157   2.194  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       6.376   6.318   3.524  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       7.099   5.548   1.029  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.634   6.827   0.937  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.176   4.653  -0.004  0.00  0.00           C+0
HETATM   19 Br   UNK     0       8.041   5.179  -1.613  0.00  0.00          Br+0
HETATM   20  C   UNK     0       6.627   3.382   0.128  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.764  -1.622  -0.303  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.537  -0.727  -1.200  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.331  -2.343   0.191  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.680  -2.034  -0.360  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.000  -0.617  -0.354  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.300   0.221   0.243  0.00  0.00           O+0
HETATM   27  N   UNK     0      -3.149  -0.163  -1.053  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.477   1.258  -1.067  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.692   1.594  -1.844  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.910   0.908  -1.288  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.159   1.279  -2.095  0.00  0.00           C+0
HETATM   32  N   UNK     0      -7.355   2.711  -2.050  0.00  0.00           N+0
HETATM   33  C   UNK     0      -8.372   3.318  -2.499  0.00  0.00           C+0
HETATM   34  N   UNK     0      -9.488   2.685  -3.118  0.00  0.00           N+0
HETATM   35  N   UNK     0      -8.401   4.738  -2.382  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.682  -2.748   0.478  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.901  -3.143   1.701  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.847  -2.064   2.718  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.469  -1.581   3.073  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.508  -2.682   3.290  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.315  -3.342   4.508  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.477  -3.670   2.167  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.543  -3.389   1.124  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.962  -3.411  -2.110  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.871  -3.769  -3.597  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.986  -2.186  -3.458  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.793  -1.250  -2.583  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.695  -2.719  -2.934  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.102  -2.310  -0.703  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.735  -4.611  -1.151  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.017  -4.561  -0.534  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.421  -4.125   0.515  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.344  -1.974   1.085  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.801   0.060  -1.115  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.411   2.326   1.459  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.415   1.339  -1.034  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.494   1.310   2.436  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.025   0.922   0.782  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.438   3.621   3.241  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.091   7.117   0.096  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.712   2.702  -0.714  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.631  -2.444  -1.400  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.795  -0.797  -1.569  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.609   1.621  -0.025  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.600   1.753  -1.536  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.841   2.707  -1.813  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.599   1.342  -2.927  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.816  -0.190  -1.365  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.117   1.246  -0.251  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.020   0.802  -1.583  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.070   0.906  -3.125  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.473   2.428  -4.118  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.328   2.479  -2.554  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.881   5.294  -3.066  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.945   5.156  -1.613  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.573  -2.136   0.728  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.995  -3.688  -0.035  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.371  -4.085   2.087  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.411  -2.308   3.653  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.404  -1.173   2.309  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.526  -0.927   4.006  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.021  -0.892   2.329  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.534  -2.222   3.400  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.293  -4.100   4.455  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.461  -3.986   1.826  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.085  -4.642   2.667  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.673  -4.355   0.496  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4    5   49                                             
CONECT    4    3   50   51   52                                             
CONECT    5    3    6   21   53                                             
CONECT    6    5    7   54                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   55                                             
CONECT   10    9   56                                                       
CONECT   11    9   12   57   58                                             
CONECT   12   11   13   20                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   60                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   61                                                  
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   43                                                  
CONECT   24   23   25   36   62                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   63                                                  
CONECT   28   27   29   64   65                                             
CONECT   29   28   30   66   67                                             
CONECT   30   29   31   68   69                                             
CONECT   31   30   32   70   71                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   72   73                                                  
CONECT   35   33   74   75                                                  
CONECT   36   24   37   76   77                                             
CONECT   37   36   38   43   78                                             
CONECT   38   37   39   79   80                                             
CONECT   39   38   40   81   82                                             
CONECT   40   39   41   42   83                                             
CONECT   41   40   84                                                       
CONECT   42   40   43   85   86                                             
CONECT   43   42   23   37   87                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
    1.5549   -2.9271   -2.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -2.3163   -2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -2.6029   -0.8809 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9837   -4.0529   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -1.7248    0.0524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8083   -0.3693   -0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    0.2672    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -0.3405    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9594    2.0037   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    1.6405    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    2.9927    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4663    5.1565    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    6.3184    3.5242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    5.5479    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    6.8273    0.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0415    5.1791   -1.6126 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6269    3.3824    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7951   -0.7966   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1175    1.2457   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 43 87  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,6R,7as)-1-[(2R,3S)-2-{[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-N-(4-carbamimidamidobutyl)-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₂₉H₄₄BrClN₆O₆

Average Mass

688.0600 Da

Monoisotopic Mass

686.21942 Da

IUPAC Name

(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanamido]-3-methylpentanoyl]-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-octahydro-1H-indole-2-carboxamide

Traditional Name

(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanamido]-3-methylpentanoyl]-N-{4-[(diaminomethylidene)amino]butyl}-6-hydroxy-octahydroindole-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H](NC(=O)[C@H](O)CC1=CC(Cl)=C(O)C(Br)=C1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N

InChI Identifier

InChI=1S/C29H44BrClN6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23+,24+/m0/s1

InChI Key

NONLYEHCSKGAFP-GPSFYHMWSA-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
Microcystis aeruginosa	NPAtlas	23153007

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
2-halophenol
2-chlorophenol
2-bromophenol
N-acylpyrrolidine
Halobenzene
Phenol
Bromobenzene
Chlorobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Fatty acyl
Fatty amide
Aryl bromide
Benzenoid
Cyclic alcohol
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organobromide
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.08	ALOGPS
logP	1.2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	166.19 m³·mol⁻¹	ChemAxon
Polarizability	68.77 Å³	ChemAxon
Number of Rings	3	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

NPA011200

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28536063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71452509

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosin GE686 (NP0011259)

MOL for NP0011259 (Aeruginosin GE686)

3D MOL for NP0011259 (Aeruginosin GE686)

3D SDF for NP0011259 (Aeruginosin GE686)

3D-SDF for NP0011259 (Aeruginosin GE686)

PDB for NP0011259 (Aeruginosin GE686)

3D PDB for NP0011259 (Aeruginosin GE686)

SMILES for NP0011259 (Aeruginosin GE686)

INCHI for NP0011259 (Aeruginosin GE686)

Structure for NP0011259 (Aeruginosin GE686)

3D Structure for NP0011259 (Aeruginosin GE686)