NP-MRD: Showing NP-Card for Aeruginosin DA688 (NP0012278)

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Record Information

Version

2.0

Created at

2021-01-05 21:42:29 UTC

Updated at

2021-07-15 17:11:20 UTC

NP-MRD ID

NP0012278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin DA688

Provided By

NPAtlas

Description

Aeruginosin DA688 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on (2S,3aS,6R,7aS)-N-(4-carbamimidamidobutyl)-1-[(2R)-2-{[(2R)-3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl]-6-(sulfooxy)-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 91 93  0  0  0  0            999 V2000
   -4.4513   -3.5668    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982   -2.4504   -0.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4129   -1.5072   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.0488    0.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6716   -0.9050   -0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5185    0.3036   -0.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    0.5581    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.2830    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.8102    0.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5463    1.7582    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535    2.2639   -0.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5516    3.5115   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    4.7507   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    5.9196   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0838    5.8454   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8361    7.0230   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6799    4.6073   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    4.5449   -0.5404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307    3.4383   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.6301    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    0.6536    0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -1.4151    0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.8582    0.8642 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3798    0.4563    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    0.5821   -1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.3219    0.7331 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    2.2348    1.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3731    2.4645    0.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1495    2.9616   -0.7424 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4484    3.2025   -1.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2770    4.1737   -0.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766    3.9038   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098    2.6198    0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9065    5.0430    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.8708    0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3992   -3.1541    0.6856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0333   -4.3523    0.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3747   -5.0427   -1.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8442   -4.8548   -0.9684 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4176   -5.2301    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -6.6295    0.3238 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.1845   -7.5677    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -7.3057   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -6.4132    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -3.3574   -1.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9930   -2.8125    0.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0632   -3.2443    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -4.4528    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673   -3.8535   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -3.0546   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -1.0973   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -2.0719   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.6891   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5462   -1.1298   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    1.0759   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2420    1.1439    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    2.4163   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    1.5322   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    4.7907   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    6.8776   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234    7.8909   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    2.5002   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -0.7392    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    2.2205   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.8881    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    3.2436    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    1.4766    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    3.1613    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.8333   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    2.1318   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    3.4976   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    2.2400   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    2.5210    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    1.8008   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    5.2413    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    5.6360    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -1.7647    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -1.7507   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.2201    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -5.1013    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -4.0653   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -4.6362   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -6.1398   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -5.4475   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -6.5035    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -3.1545   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -2.9540   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -3.4059    1.0031 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
  2  4  1  0  0  0  0
  4  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  5 20  1  0  0  0  0
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M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
   -4.4513   -3.5668    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982   -2.4504   -0.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1995    0.6536    0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121593D          

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M  END
> <DATABASE_ID>
NP0012278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1Cl)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[S](=O)(=O)O[H])C([H])([H])[C@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H45ClN6O9S/c1-16(2)11-21(35-27(40)25(38)13-17-5-8-24(37)20(30)12-17)28(41)36-22-15-19(45-46(42,43)44)7-6-18(22)14-23(36)26(39)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-38H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t18-,19+,21+,22-,23-,25+/m0/s1

> <INCHI_KEY>
QINSXEZKRIOXRD-JDAMQYKPSA-N

> <FORMULA>
C29H45ClN6O9S

> <MOLECULAR_WEIGHT>
689.22

> <EXACT_MASS>
688.2657259

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
71.70383947635428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3aS,6R,7aS)-1-[(2R)-2-[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-octahydro-1H-indol-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.23659532258562985

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.938122749829059

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6226058026548253

> <JCHEM_PKA_STRONGEST_BASIC>
11.214527086077984

> <JCHEM_POLAR_SURFACE_AREA>
246.96999999999997

> <JCHEM_REFRACTIVITY>
168.6334

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3aS,6R,7aS)-1-[(2R)-2-[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-octahydroindol-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
   -4.4513   -3.5668    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982   -2.4504   -0.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4129   -1.5072   -1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.0488    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.9050   -0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5185    0.3036   -0.1745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    0.5581    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.2830    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.8102    0.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5463    1.7582    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535    2.2639   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    3.5115   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    4.7507   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    5.9196   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0838    5.8454   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8361    7.0230   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6799    4.6073   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    4.5449   -0.5404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307    3.4383   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.6301    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    0.6536    0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -1.4151    0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -0.8582    0.8642 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3798    0.4563    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    0.5821   -1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.3219    0.7331 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    2.2348    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    2.4645    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    2.9616   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484    3.2025   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770    4.1737   -0.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766    3.9038   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098    2.6198    0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9065    5.0430    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.8708    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -3.1541    0.6856 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0333   -4.3523    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -5.0427   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -4.8548   -0.9684 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4176   -5.2301    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -6.6295    0.3238 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.1845   -7.5677    1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -7.3057   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -6.4132    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -3.3574   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -2.8125    0.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0632   -3.2443    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -4.4528    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673   -3.8535   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -3.0546   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2985   -1.0973   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -2.0719   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.6891   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -2.0062    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.9530    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -1.1298   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    1.0759   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    2.6189    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420    1.1439    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    2.4163   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    1.5322   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    4.7907   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446    6.8776   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234    7.8909   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    2.5002   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -0.7392    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    2.2205   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.8881    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    3.2436    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    1.4766    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    3.1613    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.8333   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    2.1318   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    3.4976   -2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    2.2400   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    2.5210    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    1.8008   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    5.2413    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    5.6360    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -1.7647    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -1.7507   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.2201    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -5.1013    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -4.0653   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -4.6362   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -6.1398   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4149   -5.4475   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -6.5035    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -3.1545   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -2.9540   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -3.4059    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 41 40  1  6
 41 42  2  0
 41 43  2  0
 41 44  1  0
 39 45  1  0
 45 46  1  0
 19 12  1  0
 46 22  1  0
 46 36  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  9 58  1  1
 10 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 19 65  1  0
 23 66  1  1
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  1
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  6
 44 88  1  0
 45 89  1  0
 45 90  1  0
 46 91  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      -4.451  -3.567   0.052  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.598  -2.450  -0.519  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.413  -1.507  -1.288  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.463  -2.049   0.335  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.672  -0.905  -0.184  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.519   0.304  -0.175  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.602   0.558   0.677  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.971  -0.283   1.562  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.405   1.810   0.624  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.546   1.758   1.399  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.753   2.264  -0.757  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.552   3.511  -0.688  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.961   4.751  -0.659  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.691   5.920  -0.595  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.084   5.845  -0.558  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.836   7.023  -0.493  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.680   4.607  -0.586  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -9.433   4.545  -0.540  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -6.931   3.438  -0.650  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.340  -0.630   0.285  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.200   0.654   0.632  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.817  -1.415   0.444  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.089  -0.858   0.864  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.380   0.456   0.128  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.810   0.582  -1.001  0.00  0.00           O+0
HETATM   26  N   UNK     0       3.193   1.322   0.733  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.050   2.235   1.371  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.373   2.465   0.636  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.149   2.962  -0.742  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.448   3.203  -1.498  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.277   4.174  -0.872  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.177   3.904  -0.003  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.510   2.620   0.486  0.00  0.00           N+0
HETATM   34  N   UNK     0       8.906   5.043   0.496  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.096  -1.871   0.351  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.399  -3.154   0.686  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.033  -4.352   0.118  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.375  -5.043  -1.020  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.844  -4.855  -0.968  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.418  -5.230   0.316  0.00  0.00           O+0
HETATM   41  S   UNK     0      -0.467  -6.630   0.324  0.00  0.00           S+0
HETATM   42  O   UNK     0       0.185  -7.568   1.334  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.491  -7.306  -1.014  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.044  -6.413   0.843  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.704  -3.357  -1.090  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.993  -2.813   0.284  0.00  0.00           C+0
HETATM   47  H   UNK     0      -5.063  -3.244   0.904  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.845  -4.453   0.228  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.167  -3.853  -0.774  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.045  -3.055  -1.401  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.298  -1.097  -0.763  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.929  -2.072  -2.173  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.898  -0.689  -1.804  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.712  -2.006   1.422  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.745  -2.953   0.331  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.546  -1.130  -1.337  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.297   1.076  -0.877  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.768   2.619   1.116  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.242   1.144   1.043  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.814   2.416  -1.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.358   1.532  -1.318  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.888   4.791  -0.685  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.245   6.878  -0.572  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.323   7.891  -0.480  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.487   2.500  -0.670  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.200  -0.739   1.936  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.030   2.220  -0.288  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.310   1.888   2.438  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.623   3.244   1.563  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.908   1.477   0.611  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.976   3.161   1.260  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.498   3.833  -0.736  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.616   2.132  -1.316  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.173   3.498  -2.555  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.008   2.240  -1.631  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.619   2.521   1.517  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.636   1.801  -0.143  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.837   5.241   0.110  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.491   5.636   1.220  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.075  -1.765   0.872  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.244  -1.751  -0.767  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.415  -3.220   1.808  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.223  -5.101   0.912  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.065  -4.065  -0.250  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.683  -4.636  -2.003  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.605  -6.140  -1.053  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.415  -5.447  -1.762  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.636  -6.503   0.063  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.278  -3.155  -1.492  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.469  -2.954  -1.796  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.342  -3.406   1.003  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4   50                                             
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   54   55                                             
CONECT    5    4    6   20   56                                             
CONECT    6    5    7   57                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   58                                             
CONECT   10    9   59                                                       
CONECT   11    9   12   60   61                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   63                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   64                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   65                                                  
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   46                                                  
CONECT   23   22   24   35   66                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   67                                                  
CONECT   27   26   28   68   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   30   72   73                                             
CONECT   30   29   31   74   75                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   76   77                                                  
CONECT   34   32   78   79                                                  
CONECT   35   23   36   80   81                                             
CONECT   36   35   37   46   82                                             
CONECT   37   36   38   83   84                                             
CONECT   38   37   39   85   86                                             
CONECT   39   38   40   45   87                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   88                                                       
CONECT   45   39   46   89   90                                             
CONECT   46   45   22   36   91                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   19                                                            
CONECT   66   23                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

RDKit          3D

91 93  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  4  5  1  0
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  6  7  1  0
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 31 32  2  3
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 23 35  1  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
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 19 12  1  0
 46 22  1  0
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  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  9 58  1  1
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 34 79  1  0
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 35 81  1  0
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 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  6
 44 88  1  0
 45 89  1  0
 45 90  1  0
 46 91  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₂₉H₄₅ClN₆O₉S

Average Mass

689.2200 Da

Monoisotopic Mass

688.26573 Da

IUPAC Name

[(2S,3aS,6R,7aS)-1-[(2R)-2-[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-octahydro-1H-indol-6-yl]oxidanesulfonic acid

Traditional Name

[(2S,3aS,6R,7aS)-1-[(2R)-2-[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-octahydroindol-6-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H45ClN6O9S/c1-16(2)11-21(35-27(40)25(38)13-17-5-8-24(37)20(30)12-17)28(41)36-22-15-19(45-46(42,43)44)7-6-18(22)14-23(36)26(39)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-38H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t18-,19+,21+,22-,23-,25+/m0/s1

InChI Key

QINSXEZKRIOXRD-JDAMQYKPSA-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	24261937

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	0.15	ALOGPS
logP	0.24	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	11.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.97 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	168.63 m³·mol⁻¹	ChemAxon
Polarizability	71.7 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

NPA005817

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31130288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73603913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosin DA688 (NP0012278)

MOL for NP0012278 (Aeruginosin DA688)

3D MOL for NP0012278 (Aeruginosin DA688)

3D SDF for NP0012278 (Aeruginosin DA688)

3D-SDF for NP0012278 (Aeruginosin DA688)

PDB for NP0012278 (Aeruginosin DA688)

3D PDB for NP0012278 (Aeruginosin DA688)

SMILES for NP0012278 (Aeruginosin DA688)

INCHI for NP0012278 (Aeruginosin DA688)

Structure for NP0012278 (Aeruginosin DA688)

3D Structure for NP0012278 (Aeruginosin DA688)