NP-MRD: Showing NP-Card for Aeruginosin 205B (NP0069536)

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Record Information

Version

2.0

Created at

2022-04-28 14:53:54 UTC

Updated at

2022-04-28 14:53:54 UTC

NP-MRD ID

NP0069536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosin 205B

Description

(2S,3aS,6S,7aS)-N-(4-carbamimidamidobutyl)-6-chloro-1-[(2S,3R)-2-{[(2R)-1-hydroxy-3-phenyl-2-(sulfooxy)propylidene]amino}-4-methyl-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanoyl]-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Aeruginosin 205B is found in Oscillatoria agardhii. Based on a literature review very few articles have been published on (2S,3aS,6S,7aS)-N-(4-carbamimidamidobutyl)-6-chloro-1-[(2S,3R)-2-{[(2R)-1-hydroxy-3-phenyl-2-(sulfooxy)propylidene]amino}-4-methyl-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanoyl]-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216532D          

 54 57  0  0  1  0            999 V2000
   -2.4602   -3.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.7346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7927   -1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0122   -2.4571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8372   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -1.7426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8372   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747   -1.7426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -3.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948   -3.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -3.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5878   -4.9391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3725   -5.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440   -6.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9309   -6.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1024   -7.3600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8870   -7.6149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5001   -7.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -6.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586   -8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -7.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -6.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -5.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -5.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -6.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294   -3.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -4.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -3.2830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2117   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833   -4.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7702   -4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9417   -5.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7263   -5.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3394   -5.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1679   -4.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -2.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8687   -1.9240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207   -2.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818   -1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -1.3109    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  1  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  1  0  0  0
  2 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 24 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    7.2718    2.3662    3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9658    2.2717    3.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560    1.1798    2.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    1.0359    1.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496    0.1238    2.7466 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -0.6149    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -1.6980    2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -1.0865    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -0.1414    2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -0.8976    1.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -0.1733    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    1.0496    0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -0.9666   -1.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7470   -1.5604   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -0.6458   -2.9920 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1337    0.2501   -2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    1.2029   -3.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    2.1265   -3.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6061    3.7238   -3.3050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    1.6428   -3.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    0.1706   -3.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8906   -0.1908   -1.9561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    0.2385   -1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.9696   -2.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.0834   -0.8370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2328    1.1159   -0.5550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    1.6350    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    1.1157    1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966    2.8316    0.9541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6376    2.5422    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4753    3.7239    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    3.9674    2.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    5.0793    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0943    5.9787    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4977    5.7644   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    4.6441   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581    3.1694    2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    4.7165    2.6005 S   0  0  1  0  0  6  0  0  0  0  0  0
   -3.5406    5.3248    3.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    4.7413    3.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    5.6712    1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -1.2568   -1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4527   -2.4062   -1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -3.3286   -0.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683   -3.4821    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -4.0018    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -5.3039    1.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9380   -6.3880    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279   -5.5014    0.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5092   -6.8613    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -4.6945   -0.8318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6502   -5.2901   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -1.2038   -2.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9171   -2.4929   -2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -0.0883   -2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9094    1.2430    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578    0.6994    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -0.0853    3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    0.0485    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -1.0939    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679   -2.2956    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291   -2.3407    2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.5277    3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.9082    3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.2669    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    0.7276    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.9223    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.7859   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -1.6848   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -2.5759   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.2256   -3.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.3375   -2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    0.7655   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    0.6007   -4.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    1.7682   -3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200    2.2517   -5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    2.0053   -3.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.1098   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.2340   -3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.2719    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310    1.5912   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    3.7111    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    1.7535    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588    2.1745   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666    3.3031    2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3569    5.2551    3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7227    6.8702    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6685    6.4849   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    4.5167   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    6.0410    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.4486   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -3.0401    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -3.2066    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -4.1691    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -5.3491    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -7.1129    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -5.1936    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -7.1127   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -4.8136   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -5.3092   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -1.2648   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
M  END


  Mrv1652304282216532D          

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   -5.8687   -1.9240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207   -2.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3166   -1.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  1  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  1  0  0  0
  2 11  1  1  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 24 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)OS(O)(=O)=O)C(=O)N1[C@H]2C[C@@H](Cl)CC[C@H]2C[C@H]1C(=O)NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20-,21-,22-,23-,24-,25+,26-,27-,28-,29+,33-/m0/s1

> <INCHI_KEY>
DZCMECJEYSAXKP-UVJGZLPTSA-N

> <FORMULA>
C34H53ClN6O12S

> <MOLECULAR_WEIGHT>
805.34

> <EXACT_MASS>
804.31307

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
80.88853873801533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-{[(2S,3R)-1-[(2S,3aS,6S,7aS)-2-[(4-carbamimidamidobutyl)carbamoyl]-6-chloro-octahydro-1H-indol-1-yl]-4-methyl-1-oxo-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentan-2-yl]carbamoyl}-2-phenylethoxy]sulfonic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.7927951624227324

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.502558490020517

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6736901021409727

> <JCHEM_PKA_STRONGEST_BASIC>
12.023171247167024

> <JCHEM_POLAR_SURFACE_AREA>
283.15999999999997

> <JCHEM_REFRACTIVITY>
202.92680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{[(2S,3R)-1-[(2S,3aS,6S,7aS)-2-[(4-carbamimidamidobutyl)carbamoyl]-6-chloro-octahydroindol-1-yl]-4-methyl-1-oxo-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentan-2-yl]carbamoyl}-2-phenylethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      -4.592  -5.731   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.185  -5.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.346  -3.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.853  -3.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.623  -4.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.163  -4.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.933  -3.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.163  -1.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.623  -1.919   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -9.473  -3.253   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -1.852  -5.875   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.852  -7.415   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.518  -5.105   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.816  -5.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.149  -5.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.483  -5.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.817  -5.105   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.150  -5.875   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.484  -5.105   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.818  -5.875   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       7.484  -3.565   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.912  -7.237   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.768  -8.268   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.377  -7.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.697  -9.220   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.162  -9.696   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.482 -11.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.338 -12.232   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.658 -13.739   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.122 -14.215   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.267 -13.184   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.947 -11.678   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.443 -15.721   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.513 -14.769   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.873 -11.756   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.553 -10.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.088  -9.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.926 -11.657   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -7.522  -6.683   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -8.986  -7.159   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.306  -8.665   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.131  -6.128   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.595  -6.604   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.915  -8.110   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.771  -9.141   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.091 -10.647   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.556 -11.123   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.700 -10.093   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.380  -8.586   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.810  -4.622   0.000  0.00  0.00           O+0
HETATM   51  S   UNK     0     -10.955  -3.591   0.000  0.00  0.00           S+0
HETATM   52  O   UNK     0     -11.985  -4.736   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.099  -2.561   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.924  -2.447   0.000  0.00  0.00           O+0
CONECT    1    2    5   22                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    1   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   39                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   28                                                            
CONECT   36   25   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   24   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   42   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2S,3AS,6S,7as)-N-(4-carbamimidamidobutyl)-6-chloro-1-[(2S,3R)-2-{[(2R)-1-hydroxy-3-phenyl-2-(sulfooxy)propylidene]amino}-4-methyl-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanoyl]-octahydro-1H-indole-2-carboximidate	Generator
(2S,3AS,6S,7as)-N-(4-carbamimidamidobutyl)-6-chloro-1-[(2S,3R)-2-{[(2R)-1-hydroxy-3-phenyl-2-(sulphooxy)propylidene]amino}-4-methyl-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanoyl]-octahydro-1H-indole-2-carboximidate	Generator
(2S,3AS,6S,7as)-N-(4-carbamimidamidobutyl)-6-chloro-1-[(2S,3R)-2-{[(2R)-1-hydroxy-3-phenyl-2-(sulphooxy)propylidene]amino}-4-methyl-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanoyl]-octahydro-1H-indole-2-carboximidic acid	Generator

Chemical Formula

C₃₄H₅₃ClN₆O₁₂S

Average Mass

805.3400 Da

Monoisotopic Mass

804.31307 Da

IUPAC Name

[(1R)-1-{[(2S,3R)-1-[(2S,3aS,6S,7aS)-2-[(4-carbamimidamidobutyl)carbamoyl]-6-chloro-octahydro-1H-indol-1-yl]-4-methyl-1-oxo-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentan-2-yl]carbamoyl}-2-phenylethoxy]sulfonic acid

Traditional Name

(1R)-1-{[(2S,3R)-1-[(2S,3aS,6S,7aS)-2-[(4-carbamimidamidobutyl)carbamoyl]-6-chloro-octahydroindol-1-yl]-4-methyl-1-oxo-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentan-2-yl]carbamoyl}-2-phenylethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20-,21-,22-,23-,24-,25+,26-,27-,28-,29+,33-/m0/s1

InChI Key

DZCMECJEYSAXKP-UVJGZLPTSA-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
Planktothrix agardhii	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
O-glycosyl compound
Glycosyl compound
Indole or derivatives
N-acylpyrrolidine
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Organic sulfuric acid or derivatives
Secondary alcohol
Guanidine
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.48	ALOGPS
logP	-0.79	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	12.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	283.16 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	202.93 m³·mol⁻¹	ChemAxon
Polarizability	80.89 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162887220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aeruginosin 205B (NP0069536)

MOL for NP0069536 (Aeruginosin 205B)

3D MOL for NP0069536 (Aeruginosin 205B)

3D SDF for NP0069536 (Aeruginosin 205B)

3D-SDF for NP0069536 (Aeruginosin 205B)

PDB for NP0069536 (Aeruginosin 205B)

3D PDB for NP0069536 (Aeruginosin 205B)

SMILES for NP0069536 (Aeruginosin 205B)

INCHI for NP0069536 (Aeruginosin 205B)

Structure for NP0069536 (Aeruginosin 205B)

3D Structure for NP0069536 (Aeruginosin 205B)