NP-MRD: Showing NP-Card for Aeruginosin DA722 (NP0012279)

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Record Information

Version

1.0

Created at

2021-01-05 21:42:31 UTC

Updated at

2021-07-15 17:11:20 UTC

NP-MRD ID

NP0012279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin DA722

Provided By

NPAtlas

Description

Aeruginosin DA722 is found in Microcystis aeruginosa. It was first documented in 2013 (PMID: 24261937). Based on a literature review very few articles have been published on (2S,3aS,6R,7aS)-N-(4-carbamimidamidobutyl)-1-[(2R)-2-{[(2R)-3-(3,5-dichloro-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
   -3.5433    1.7747    2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    0.5351    3.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9112   -0.5680    3.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.0584    2.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1425   -0.1080    1.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1490   -0.9066    0.6467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.8726   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.0458   -1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -1.8640   -1.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1932   -1.7170   -2.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -1.7742    0.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9604   -2.6253   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1405   -2.2063   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2412   -3.0833   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8051   -2.5556   -1.1599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593   -4.3615   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2618   -5.1958   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206   -4.7759    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598   -6.4335    1.0804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -3.9383    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.1511    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    2.2006    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.4850   -0.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.8849   -1.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1241    0.0715   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.0229   -2.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.6684   -0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -1.4820   -0.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9745   -2.2655    1.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1178   -3.2024    1.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4113   -2.5282    0.7153 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4712   -3.5119    0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -3.5554   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -2.6033   -1.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659   -4.5976   -0.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    1.9269   -2.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0755    2.8961   -2.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1789    4.2818   -2.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5869    4.7943   -2.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1361    4.6474   -0.9783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7101    5.7631   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    6.9570   -0.1608 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.5309    7.9623    0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    6.3840    0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    7.6600   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    3.3628   -0.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3777    2.9541   -0.5551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6643    1.7176    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.7350    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.9276    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.8434    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -0.5002    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -1.5597    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.4968    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -0.9994    3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.5994    3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.7011    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.7190    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -2.9050   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.7711   -2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -2.0757    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881   -0.7003    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3005   -1.2209   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1253   -4.8553   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056   -4.2712    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    0.1463   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.6243    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -0.8040   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -2.1127   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.9084    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.6393    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -3.7364    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -4.0565    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971   -1.8227   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -1.9775    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -2.2705   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143   -2.2652   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455   -5.3715   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964   -4.5018    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    2.3495   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.4910   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.4508   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    4.8963   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    4.5384   -3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    4.4311   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    5.9109   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    4.7070   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    8.1309   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    3.5753    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    2.5652   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    3.5694   -0.0998 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  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 32 33  2  3  0  0  0
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 33 35  1  0  0  0  0
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 40 46  1  0  0  0  0
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 20 12  1  0  0  0  0
 47 23  1  0  0  0  0
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  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
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 40 87  1  6  0  0  0
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 47 91  1  1  0  0  0
M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
   -3.5433    1.7747    2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    0.5351    3.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9112   -0.5680    3.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.0584    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -0.1080    1.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1490   -0.9066    0.6467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.8726   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.0458   -1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -1.8640   -1.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1932   -1.7170   -2.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -1.7742    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604   -2.6253   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1405   -2.2063   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2412   -3.0833   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8051   -2.5556   -1.1599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593   -4.3615   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2618   -5.1958   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206   -4.7759    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598   -6.4335    1.0804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -3.9383    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.1511    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    2.2006    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.4850   -0.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.8849   -1.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1241    0.0715   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.0229   -2.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7381   -1.4820   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4712   -3.5119    0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0755    2.8961   -2.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7101    5.7631   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9230    7.6600   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    3.3628   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    2.9541   -0.5551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6643    1.7176    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.7350    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4295   -0.5002    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -1.5597    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.4968    2.6141 H   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>
NP0012279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)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/C29H44Cl2N6O9S/c1-15(2)9-21(36-27(41)24(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-22-14-18(46-47(43,44)45)6-5-17(22)13-23(37)26(40)34-7-3-4-8-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t17-,18+,21+,22-,23-,24+/m0/s1

> <INCHI_KEY>
UVNFBGACXCESOX-PVPAWSFNSA-N

> <FORMULA>
C29H44Cl2N6O9S

> <MOLECULAR_WEIGHT>
723.66

> <EXACT_MASS>
722.2267536

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
74.0491967542749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3aS,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2R)-2-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-octahydro-1H-indol-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.8405373530158105

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.4505111021555255

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.62260580606329

> <JCHEM_PKA_STRONGEST_BASIC>
11.180733858893786

> <JCHEM_POLAR_SURFACE_AREA>
246.96999999999997

> <JCHEM_REFRACTIVITY>
173.4382

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3aS,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2R)-2-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-octahydroindol-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
   -3.5433    1.7747    2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    0.5351    3.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9112   -0.5680    3.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.0584    2.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -0.1080    1.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1490   -0.9066    0.6467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.8726   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.0458   -1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -1.8640   -1.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1932   -1.7170   -2.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -1.7742    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604   -2.6253   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1405   -2.2063   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2412   -3.0833   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8051   -2.5556   -1.1599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593   -4.3615   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2618   -5.1958   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206   -4.7759    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8598   -6.4335    1.0804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -3.9383    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.1511    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    2.2006    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.4850   -0.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.8849   -1.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1241    0.0715   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.0229   -2.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.6684   -0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -1.4820   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -2.2655    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -3.2024    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113   -2.5282    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -3.5119    0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -3.5554   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -2.6033   -1.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659   -4.5976   -0.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    1.9269   -2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    2.8961   -2.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1789    4.2818   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    4.7943   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    4.6474   -0.9783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7101    5.7631   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    6.9570   -0.1608 S   0  0  1  0  0  6  0  0  0  0  0  0
    2.5309    7.9623    0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    6.3840    0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    7.6600   -1.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    3.3628   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    2.9541   -0.5551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6643    1.7176    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.7350    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.9276    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.8434    4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -0.5002    4.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -1.5597    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.4968    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -0.9994    3.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.5994    3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.7011    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.7190    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -2.9050   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.7711   -2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -2.0757    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881   -0.7003    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3005   -1.2209   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1253   -4.8553   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056   -4.2712    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    0.1463   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.6243    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -0.8040   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -2.1127   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.9084    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.6393    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -3.7364    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -4.0565    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971   -1.8227   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300   -1.9775    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -2.2705   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143   -2.2652   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455   -5.3715   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964   -4.5018    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    2.3495   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.4910   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.4508   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    4.8963   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    4.5384   -3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    4.4311   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    5.9109   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    4.7070   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    8.1309   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    3.5753    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    2.5652   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    3.5694   -0.0998 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  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
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 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
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  6
 42 43  2  0
 42 44  2  0
 42 45  1  0
 40 46  1  0
 46 47  1  0
 20 12  1  0
 47 23  1  0
 47 37  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  1
  6 58  1  0
  9 59  1  6
 10 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 17 64  1  0
 20 65  1  0
 24 66  1  6
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 37 82  1  1
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  6
 45 88  1  0
 46 89  1  0
 46 90  1  0
 47 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      -3.543   1.775   2.634  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.898   0.535   3.085  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.911  -0.568   3.325  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.568   0.058   2.754  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.143  -0.108   1.279  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.149  -0.907   0.647  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.684  -0.873  -0.638  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.312  -0.046  -1.485  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.747  -1.864  -1.036  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.193  -1.717  -2.309  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.771  -1.774   0.053  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.960  -2.625  -0.032  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.141  -2.206  -0.527  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.241  -3.083  -0.520  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -9.805  -2.556  -1.160  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -8.159  -4.362  -0.026  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.262  -5.196  -0.033  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.921  -4.776   0.481  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -6.860  -6.434   1.080  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -5.848  -3.938   0.481  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.735   1.151   0.710  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.300   2.201   1.232  0.00  0.00           O+0
HETATM   23  N   UNK     0       0.170   1.485  -0.331  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.953   0.885  -1.313  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.124   0.072  -1.132  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.938  -0.023  -2.166  0.00  0.00           O+0
HETATM   27  N   UNK     0       2.555  -0.668  -0.019  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.738  -1.482  -0.105  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.974  -2.265   1.185  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.118  -3.202   1.041  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.411  -2.528   0.715  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.471  -3.512   0.539  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.272  -3.555  -0.452  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.195  -2.603  -1.517  0.00  0.00           N+0
HETATM   35  N   UNK     0       9.266  -4.598  -0.563  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.182   1.927  -2.446  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.076   2.896  -2.075  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.179   4.282  -2.548  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.587   4.794  -2.378  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.136   4.647  -0.978  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.710   5.763  -0.239  0.00  0.00           O+0
HETATM   42  S   UNK     0       2.899   6.957  -0.161  0.00  0.00           S+0
HETATM   43  O   UNK     0       2.531   7.962   0.874  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.263   6.384   0.074  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.923   7.660  -1.707  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.762   3.363  -0.298  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.378   2.954  -0.555  0.00  0.00           C+0
HETATM   48  H   UNK     0      -4.664   1.718   2.980  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.210   2.735   3.061  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.721   1.928   1.552  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.731   0.843   4.253  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.430  -0.500   4.323  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.439  -1.560   3.338  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.779  -0.497   2.614  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.512  -0.999   3.147  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.750   0.599   3.226  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.233  -0.701   1.318  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.527  -1.719   1.270  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.295  -2.905  -0.945  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.183  -0.771  -2.636  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.239  -2.076   1.011  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.088  -0.700   0.204  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.301  -1.221  -0.916  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.125  -4.855  -0.417  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.906  -4.271   0.873  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.252   0.146  -1.936  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.036  -0.624   0.861  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.639  -0.804  -0.224  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.660  -2.113  -0.976  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.030  -2.908   1.289  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.043  -1.639   2.057  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.316  -3.736   2.044  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.930  -4.056   0.355  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.397  -1.823  -0.114  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.730  -1.978   1.668  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.283  -2.271  -1.864  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.114  -2.265  -1.928  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.146  -5.372  -1.229  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.096  -4.502   0.063  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.175   2.349  -2.359  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.076   1.491  -3.434  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.906   2.451  -2.188  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.428   4.896  -1.802  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.196   4.538  -3.528  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.298   4.431  -3.141  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.505   5.911  -2.555  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.226   4.707  -1.086  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.068   8.131  -1.871  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.875   3.575   0.798  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.482   2.565  -0.496  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.373   3.569  -0.100  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4   51                                             
CONECT    3    2   52   53   54                                             
CONECT    4    2    5   55   56                                             
CONECT    5    4    6   21   57                                             
CONECT    6    5    7   58                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   59                                             
CONECT   10    9   60                                                       
CONECT   11    9   12   61   62                                             
CONECT   12   11   13   20                                                  
CONECT   13   12   14   63                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   64                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   65                                                  
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   47                                                  
CONECT   24   23   25   36   66                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   67                                                  
CONECT   28   27   29   68   69                                             
CONECT   29   28   30   70   71                                             
CONECT   30   29   31   72   73                                             
CONECT   31   30   32   74   75                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   76   77                                                  
CONECT   35   33   78   79                                                  
CONECT   36   24   37   80   81                                             
CONECT   37   36   38   47   82                                             
CONECT   38   37   39   83   84                                             
CONECT   39   38   40   85   86                                             
CONECT   40   39   41   46   87                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   88                                                       
CONECT   46   40   47   89   90                                             
CONECT   47   46   23   37   91                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   24                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
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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 47 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-(3,5-dichloro-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-(3,5-dichloro-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-(3,5-dichloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl]-6-(sulphooxy)-octahydro-1H-indole-2-carboximidic acid	Generator

Chemical Formula

C₂₉H₄₄Cl₂N₆O₉S

Average Mass

723.6600 Da

Monoisotopic Mass

722.22675 Da

IUPAC Name

[(2S,3aS,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2R)-2-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-octahydro-1H-indol-6-yl]oxidanesulfonic acid

Traditional Name

[(2S,3aS,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-[(2R)-2-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanamido]-4-methylpentanoyl]-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(Cl)=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/C29H44Cl2N6O9S/c1-15(2)9-21(36-27(41)24(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-22-14-18(46-47(43,44)45)6-5-17(22)13-23(37)26(40)34-7-3-4-8-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t17-,18+,21+,22-,23-,24+/m0/s1

InChI Key

UVNFBGACXCESOX-PVPAWSFNSA-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	0.59	ALOGPS
logP	0.84	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	11.18	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.97 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	173.44 m³·mol⁻¹	ChemAxon
Polarizability	74.05 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

NPA007077

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31130287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73603914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Adiv S, Carmeli S: Protease inhibitors from Microcystis aeruginosa bloom material collected from the Dalton Reservoir, Israel. J Nat Prod. 2013 Dec 27;76(12):2307-15. doi: 10.1021/np4006844. Epub 2013 Nov 21. [PubMed:24261937 ]

Showing NP-Card for Aeruginosin DA722 (NP0012279)

MOL for NP0012279 (Aeruginosin DA722)

3D MOL for NP0012279 (Aeruginosin DA722)

3D SDF for NP0012279 (Aeruginosin DA722)

3D-SDF for NP0012279 (Aeruginosin DA722)

PDB for NP0012279 (Aeruginosin DA722)

3D PDB for NP0012279 (Aeruginosin DA722)

SMILES for NP0012279 (Aeruginosin DA722)

INCHI for NP0012279 (Aeruginosin DA722)

Structure for NP0012279 (Aeruginosin DA722)

3D Structure for NP0012279 (Aeruginosin DA722)