NP-MRD: Showing NP-Card for Aeruginosin KT650 (NP0010608)

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Record Information

Version

2.0

Created at

2021-01-05 20:04:19 UTC

Updated at

2021-07-15 17:06:34 UTC

NP-MRD ID

NP0010608

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin KT650

Provided By

NPAtlas

Description

Aeruginosin KT650 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on Aeruginosin KT650.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012121333D          

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M  END
> <DATABASE_ID>
NP0010608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[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])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N6O7/c1-21(41)47-30(18-23-9-12-25(42)13-10-23)32(45)39-27(17-22-7-3-2-4-8-22)33(46)40-28-20-26(43)14-11-24(28)19-29(40)31(44)37-15-5-6-16-38-34(35)36/h2-4,7-10,12-13,24,26-30,42-43H,5-6,11,14-20H2,1H3,(H,37,44)(H,39,45)(H4,35,36,38)/t24-,26-,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
HUKJPWVQXNHUJQ-HMDGCWDXSA-N

> <FORMULA>
C34H46N6O7

> <MOLECULAR_WEIGHT>
650.777

> <EXACT_MASS>
650.342797845

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.93881920796034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-{[(2R)-1-[(2R,3aR,6R,7aR)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-6-hydroxy-octahydro-1H-indol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl acetate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.33494403520776683

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.373546130140628

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495088797382044

> <JCHEM_PKA_STRONGEST_BASIC>
11.255814652476541

> <JCHEM_POLAR_SURFACE_AREA>
209.67

> <JCHEM_REFRACTIVITY>
173.9337

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{[(2R)-1-[(2R,3aR,6R,7aR)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-6-hydroxy-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
   -5.9049    0.1778    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    1.0704    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    2.1448    1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    0.6989    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    1.5277   -0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9260    1.9671   -1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010    2.7362   -1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215    2.0532   -1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5893    2.7687   -1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    4.1355   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7415    4.8384   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    4.8349   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    4.0992   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.8310   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    1.3899   -1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.4519    0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -1.1577    0.0636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8940   -2.3366   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.7627   -2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -1.4563   -3.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -0.9308   -4.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.7017   -4.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -0.9977   -3.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -1.5255   -2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -1.4201    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -1.0287    2.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -2.0154    1.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -2.5657    1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1158   -1.5499    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.3600    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.9315    0.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472   -1.2029    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.3232   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    0.8440   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    1.4915   -2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    2.6642   -2.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    3.1483   -3.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    4.3069   -4.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    2.5175   -4.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -3.6599    2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398   -3.4906    3.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9047   -3.4165    4.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -2.6429    5.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -1.2511    5.4534 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9022   -0.3533    5.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.0744    3.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -2.1598    3.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7656   -0.0971    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -0.7564    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    0.6607    3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206    2.4234    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    2.6344   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    1.1185   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612    0.9840   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5348    2.2254   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1054    5.1655   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949    5.8951   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    4.6126   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -0.9314    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -0.4799   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -2.9890   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -2.8899   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.6342   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -0.6971   -5.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -0.2889   -5.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -0.8228   -4.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -1.7362   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -2.9833    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.0202    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.5531    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134   -1.9449    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263   -0.9849   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038    0.0103   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    1.5850   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.6298   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    1.6325   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    0.6870   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    4.2223   -4.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    5.2502   -4.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061    2.5137   -5.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    2.0437   -4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -4.6297    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -3.6625    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -4.3130    3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -3.0695    4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -4.4693    4.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -3.1940    6.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -2.6609    6.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -1.0581    5.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.5879    5.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -1.2103    3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.0795    3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -2.2053    3.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 28 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 13  7  1  0
 24 19  1  0
 47 27  1  0
 47 41  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  1
  6 52  1  0
  6 53  1  0
  8 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 28 68  1  6
 31 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  1
 42 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  1
 45 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  1
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      -5.905   0.178   2.110  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.934   1.070   1.443  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.554   2.145   1.935  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.413   0.699   0.204  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.469   1.528  -0.462  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.926   1.967  -1.820  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.201   2.736  -1.760  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.422   2.053  -1.868  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.589   2.769  -1.820  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.538   4.136  -1.668  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.742   4.838  -1.624  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.343   4.835  -1.558  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.153   4.099  -1.607  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.135   0.831  -0.493  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.146   1.390  -1.013  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.988  -0.452   0.063  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.711  -1.158   0.064  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.894  -2.337  -0.837  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.234  -1.763  -2.194  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.217  -1.456  -3.080  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.475  -0.931  -4.340  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.774  -0.702  -4.734  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.793  -0.998  -3.872  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.514  -1.526  -2.611  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.255  -1.420   1.422  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.084  -1.029   2.349  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.915  -2.015   1.916  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.035  -2.566   1.234  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.116  -1.550   0.963  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.816  -0.360   1.119  0.00  0.00           O+0
HETATM   31  N   UNK     0       4.396  -1.932   0.556  0.00  0.00           N+0
HETATM   32  C   UNK     0       5.547  -1.203   0.228  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.611  -0.323  -0.935  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.722   0.844  -1.101  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.158   1.492  -2.421  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.431   2.664  -2.767  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.620   3.148  -3.941  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.929   4.307  -4.334  0.00  0.00           N+0
HETATM   39  N   UNK     0       5.514   2.518  -4.828  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.534  -3.660   2.149  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.840  -3.491   3.480  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.905  -3.417   4.554  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.460  -2.643   5.755  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.969  -1.251   5.453  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.902  -0.353   5.973  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.015  -1.074   3.928  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.169  -2.160   3.359  0.00  0.00           C+0
HETATM   48  H   UNK     0      -6.766  -0.097   1.466  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.393  -0.756   2.489  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.321   0.661   3.026  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.321   2.423   0.163  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.168   2.634  -2.286  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.140   1.119  -2.503  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.361   0.984  -1.982  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.535   2.225  -1.907  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.105   5.165  -2.529  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.295   5.895  -1.439  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.209   4.613  -1.525  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.818  -0.931   0.495  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.019  -0.480  -0.425  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.028  -2.989  -0.977  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.808  -2.890  -0.526  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.802  -1.634  -2.779  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.321  -0.697  -5.016  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.003  -0.289  -5.719  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.824  -0.823  -4.168  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.360  -1.736  -1.980  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.824  -2.983   0.221  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.511  -3.020   0.480  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.851  -0.553   1.134  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.413  -1.945   0.094  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.526  -0.985  -1.877  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.704   0.010  -1.029  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.908   1.585  -0.308  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.634   0.630  -1.146  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.255   1.633  -2.346  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.005   0.687  -3.194  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.023   4.222  -4.825  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.317   5.250  -4.138  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.306   2.514  -5.844  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.389   2.044  -4.518  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.265  -4.630   1.687  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.636  -3.663   2.240  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.123  -4.313   3.643  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.844  -3.070   4.093  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.083  -4.469   4.891  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.612  -3.194   6.213  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.284  -2.661   6.501  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.954  -1.058   5.800  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.668   0.588   5.869  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.107  -1.210   3.690  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.648  -0.080   3.628  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.224  -2.205   3.928  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9   54                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   56                                                       
CONECT   12   10   13   57                                                  
CONECT   13   12    7   58                                                  
CONECT   14    5   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   59                                                  
CONECT   17   16   18   25   60                                             
CONECT   18   17   19   61   62                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   63                                                  
CONECT   21   20   22   64                                                  
CONECT   22   21   23   65                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   19   67                                                  
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   47                                                  
CONECT   28   27   29   40   68                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   69                                                  
CONECT   32   31   33   70   71                                             
CONECT   33   32   34   72   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   34   36   76   77                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   78   79                                                  
CONECT   39   37   80   81                                                  
CONECT   40   28   41   82   83                                             
CONECT   41   40   42   47   84                                             
CONECT   42   41   43   85   86                                             
CONECT   43   42   44   87   88                                             
CONECT   44   43   45   46   89                                             
CONECT   45   44   90                                                       
CONECT   46   44   47   91   92                                             
CONECT   47   46   27   41   93                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0
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 47 27  1  0
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  1 48  1  0
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  8 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
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 16 59  1  0
 17 60  1  6
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 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 28 68  1  6
 31 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  1
 42 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  1
 45 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3AR,6R,7ar)-1-[(2R)-2-{[(2R)-2-(acetyloxy)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl]-N-(4-carbamimidamidobutyl)-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₄H₄₆N₆O₇

Average Mass

650.7770 Da

Monoisotopic Mass

650.34280 Da

IUPAC Name

(1R)-1-{[(2R)-1-[(2R,3aR,6R,7aR)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-6-hydroxy-octahydro-1H-indol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl acetate

Traditional Name

(1R)-1-{[(2R)-1-[(2R,3aR,6R,7aR)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-6-hydroxy-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CC1=CC=CC=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/C34H46N6O7/c1-21(41)47-30(18-23-9-12-25(42)13-10-23)32(45)39-27(17-22-7-3-2-4-8-22)33(46)40-28-20-26(43)14-11-24(28)19-29(40)31(44)37-15-5-6-16-38-34(35)36/h2-4,7-10,12-13,24,26-30,42-43H,5-6,11,14-20H2,1H3,(H,37,44)(H,39,45)(H4,35,36,38)/t24-,26-,27-,28-,29-,30-/m1/s1

InChI Key

HUKJPWVQXNHUJQ-HMDGCWDXSA-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	22280481

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	1.5	ALOGPS
logP	0.33	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	173.93 m³·mol⁻¹	ChemAxon
Polarizability	69.94 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

NPA013221

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28530096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57333041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosin KT650 (NP0010608)

MOL for NP0010608 (Aeruginosin KT650)

3D MOL for NP0010608 (Aeruginosin KT650)

3D SDF for NP0010608 (Aeruginosin KT650)

3D-SDF for NP0010608 (Aeruginosin KT650)

PDB for NP0010608 (Aeruginosin KT650)

3D PDB for NP0010608 (Aeruginosin KT650)

SMILES for NP0010608 (Aeruginosin KT650)

INCHI for NP0010608 (Aeruginosin KT650)

Structure for NP0010608 (Aeruginosin KT650)

3D Structure for NP0010608 (Aeruginosin KT650)