NP-MRD: Showing NP-Card for Minosaminomycin (NP0021484)

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Record Information

Version

2.0

Created at

2021-01-06 06:45:59 UTC

Updated at

2021-07-15 17:36:29 UTC

NP-MRD ID

NP0021484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Minosaminomycin

Provided By

NPAtlas

Description

(2R)-2-({[(1R)-1-{[(2R,3R,5S,6S)-4-{[(2S,3S,5S,6R)-3,5-diamino-6-methyloxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl]-C-hydroxycarbonimidoyl}-2-[(4S)-2-iminoimidazolidin-4-yl]ethyl]-C-hydroxycarbonimidoyl}amino)-4-methylpentanoic acid belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. Minosaminomycin is found in Streptomyces and Streptomyces No. MA514-A1. Minosaminomycin was first documented in 1974 (PMID: 4843050). Based on a literature review very few articles have been published on (2R)-2-({[(1R)-1-{[(2R,3R,5S,6S)-4-{[(2S,3S,5S,6R)-3,5-diamino-6-methyloxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl]-C-hydroxycarbonimidoyl}-2-[(4S)-2-iminoimidazolidin-4-yl]ethyl]-C-hydroxycarbonimidoyl}amino)-4-methylpentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

 89 91  0  0  0  0            999 V2000
   -8.8317   -2.2630   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -2.9674   -0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8242   -4.4647   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -2.7161    0.7775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0399   -1.2930    1.1787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9599   -0.6595    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -0.2375    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.4508    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    0.3849    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    0.8233    0.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2956    2.2925    1.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3329    3.1180   -0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6019    3.0702   -0.9668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8576    4.4478   -1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    5.2258   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    6.6568   -0.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    4.5271    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.1152    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -0.7474   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.3778    0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -0.2848    0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0670    0.7426   -0.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3610    1.5303   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -0.1278   -1.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4088   -1.1717   -1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -0.6686   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0048    0.3206    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450   -0.1334   -0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0486   -0.2376    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -0.9043    0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9370   -1.1178    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -0.0888   -0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6841   -0.9987   -1.3902 N   0  0  1  0  0  0  0  0  0  0  0  0
    8.3092    1.0194   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8681    0.7450   -1.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1764    2.0173   -1.5523 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3955   -1.1409    1.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7198   -2.5017    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.8896    1.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3407   -2.1335    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2581   -0.4733    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3440    0.6913    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158   -0.9037    1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6613   -2.4573   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1283   -2.6852   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6444   -1.1845   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233   -2.7400   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7787   -4.6576   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -4.9706   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9040   -4.9699    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992   -3.2796    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447   -3.1906    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735   -1.3501    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790   -0.4992   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    0.4989   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.4421    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    2.6504    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    2.4597    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    3.0303   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    2.7482   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    2.4936   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    7.0709   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    7.2998   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    4.9226    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    1.0756    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -1.0007   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    1.3033    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784    1.1287   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    0.4624   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.0680   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -1.5496   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676   -1.1591   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -1.9329    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -1.6164    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -0.1175    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -1.7093    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8625    0.3860    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -1.3705   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379   -1.8078   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581    1.9796   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.1989   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    0.2494   -2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    2.2208   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    2.1270   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.6147    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.8668    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -0.2869    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -2.3020    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -1.8916    2.0626 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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 17 12  1  0  0  0  0
 39 21  1  0  0  0  0
 35 28  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  6  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  1  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  6  0  0  0
 22 67  1  1  0  0  0
 23 68  1  0  0  0  0
 24 69  1  6  0  0  0
 25 70  1  0  0  0  0
 26 71  1  6  0  0  0
 28 72  1  6  0  0  0
 30 73  1  6  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  1  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  6  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  1  0  0  0
 38 86  1  0  0  0  0
 39 87  1  1  0  0  0
 40 88  1  0  0  0  0
 43 89  1  0  0  0  0
M  END

     RDKit          3D

 89 91  0  0  0  0  0  0  0  0999 V2000
   -8.8317   -2.2630   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -2.9674   -0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8242   -4.4647   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -2.7161    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399   -1.2930    1.1787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9599   -0.6595    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -0.2375    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.4508    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    0.3849    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    0.8233    0.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2956    2.2925    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    3.1180   -0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6019    3.0702   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    4.4478   -1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    5.2258   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    6.6568   -0.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    4.5271    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.1152    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -0.7474   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.3778    0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -0.2848    0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0670    0.7426   -0.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3610    1.5303   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -0.1278   -1.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4088   -1.1717   -1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -0.6686   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0048    0.3206    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450   -0.1334   -0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0486   -0.2376    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -0.9043    0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9370   -1.1178    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -0.0888   -0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6841   -0.9987   -1.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092    1.0194   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    0.7450   -1.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1764    2.0173   -1.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -1.1409    1.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7198   -2.5017    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.8896    1.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3407   -2.1335    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2581   -0.4733    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3440    0.6913    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158   -0.9037    1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6613   -2.4573   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1283   -2.6852   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6444   -1.1845   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233   -2.7400   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7787   -4.6576   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -4.9706   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9040   -4.9699    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992   -3.2796    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447   -3.1906    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0790   -0.4992   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108003D          

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M  END
> <DATABASE_ID>
NP0021484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])[C@]2([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[C@]1([H])N([H])C(=NC1([H])[H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)/t9-,10+,11+,12+,13-,14-,15-,16-,17+,18-,19+,20+,23+/m1/s1

> <INCHI_KEY>
UDZJEGDQBWDMOF-BTPWPOGFSA-N

> <FORMULA>
C25H46N8O10

> <MOLECULAR_WEIGHT>
618.689

> <EXACT_MASS>
618.333689713

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.866858932227515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({[(1R)-2-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-1-{[(1s,2R,3R,4r,5S,6S)-4-{[(2S,3S,5S,6R)-3,5-diamino-6-methyloxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl]carbamoyl}ethyl]carbamoyl}amino)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-6.970617297282098

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.431172881615211

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363043573691689

> <JCHEM_PKA_STRONGEST_BASIC>
10.19017451027599

> <JCHEM_POLAR_SURFACE_AREA>
309.36

> <JCHEM_REFRACTIVITY>
146.05090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({[(1R)-2-[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl]-1-{[(1s,2R,3R,4r,5S,6S)-4-{[(2S,3S,5S,6R)-3,5-diamino-6-methyloxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl]carbamoyl}ethyl]carbamoyl}amino)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 91  0  0  0  0  0  0  0  0999 V2000
   -8.8317   -2.2630   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -2.9674   -0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8242   -4.4647   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432   -2.7161    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399   -1.2930    1.1787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9599   -0.6595    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -0.2375    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.4508    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    0.3849    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    0.8233    0.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2956    2.2925    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    3.1180   -0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6019    3.0702   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    4.4478   -1.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    5.2258   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    6.6568   -0.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    4.5271    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    0.1152    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -0.7474   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.3778    0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -0.2848    0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0670    0.7426   -0.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3610    1.5303   -1.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -0.1278   -1.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4088   -1.1717   -1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -0.6686   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0048    0.3206    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450   -0.1334   -0.3594 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0486   -0.2376    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -0.9043    0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9370   -1.1178    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -0.0888   -0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6841   -0.9987   -1.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092    1.0194   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    0.7450   -1.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1764    2.0173   -1.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -1.1409    1.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7198   -2.5017    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.8896    1.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3407   -2.1335    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2581   -0.4733    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3440    0.6913    0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4158   -0.9037    1.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6613   -2.4573   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1283   -2.6852   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6444   -1.1845   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7233   -2.7400   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7787   -4.6576   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0336   -4.9706   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9040   -4.9699    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992   -3.2796    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447   -3.1906    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6735   -1.3501    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790   -0.4992   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    0.4989   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.4421    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    2.6504    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    2.4597    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    3.0303   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    2.7482   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    2.4936   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    7.0709   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    7.2998   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    4.9226    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    1.0756    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -1.0007   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    1.3033    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784    1.1287   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    0.4624   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.0680   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -1.5496   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676   -1.1591   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222   -1.9329    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -1.6164    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -0.1175    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -1.7093    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8625    0.3860    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -1.3705   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379   -1.8078   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581    1.9796   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.1989   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7967    0.2494   -2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    2.2208   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    2.1270   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.6147    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.8668    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -0.2869    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -2.3020    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5490   -1.8916    2.0626 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  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
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  1  0
 41 42  2  0
 41 43  1  0
 17 12  1  0
 39 21  1  0
 35 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  9 55  1  0
 10 56  1  1
 11 57  1  0
 11 58  1  0
 12 59  1  6
 13 60  1  0
 13 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 20 65  1  0
 21 66  1  6
 22 67  1  1
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  6
 28 72  1  6
 30 73  1  6
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  1
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  6
 36 83  1  0
 36 84  1  0
 37 85  1  1
 38 86  1  0
 39 87  1  1
 40 88  1  0
 43 89  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.832  -2.263  -1.042  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.556  -2.967  -0.650  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.824  -4.465  -0.822  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.243  -2.716   0.778  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.040  -1.293   1.179  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.960  -0.660   0.473  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.746  -0.238   1.068  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.641  -0.451   2.320  0.00  0.00           O+0
HETATM    9  N   UNK     0      -3.709   0.385   0.318  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.467   0.823   0.899  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.296   2.293   1.032  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.333   3.118  -0.191  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.602   3.070  -0.967  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.858   4.448  -1.363  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.138   5.226  -0.676  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.172   6.657  -0.842  0.00  0.00           N+0
HETATM   17  N   UNK     0      -2.332   4.527   0.237  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.302   0.115   0.310  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.472  -0.747  -0.612  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.014   0.378   0.754  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.180  -0.285   0.212  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.067   0.743  -0.492  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.361   1.530  -1.367  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.110  -0.128  -1.202  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.409  -1.172  -1.784  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.018  -0.669  -0.153  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.005   0.321   0.073  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.245  -0.133  -0.359  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.049  -0.238   0.774  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.221  -0.904   0.487  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.937  -1.118   1.825  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.044  -0.089  -0.459  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.684  -0.999  -1.390  0.00  0.00           N+0
HETATM   34  C   UNK     0       8.309   1.019  -1.133  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.868   0.745  -1.413  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.176   2.017  -1.552  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.396  -1.141   1.101  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.720  -2.502   1.340  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.960  -0.890   1.322  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.341  -2.134   1.602  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.258  -0.473   1.240  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.344   0.691   0.716  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.416  -0.904   1.876  0.00  0.00           O+0
HETATM   44  H   UNK     0      -9.661  -2.457  -0.367  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.128  -2.685  -2.051  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.644  -1.185  -1.252  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.723  -2.740  -1.344  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.779  -4.658  -1.354  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.034  -4.971  -1.391  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.904  -4.970   0.164  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.299  -3.280   1.030  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.045  -3.191   1.400  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.673  -1.350   2.255  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.079  -0.499  -0.550  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.892   0.499  -0.703  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.504   0.442   1.973  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.065   2.650   1.760  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.287   2.460   1.513  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.425   3.030  -0.824  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.470   2.748  -0.328  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.509   2.494  -1.905  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.000   7.071  -1.782  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.361   7.300  -0.058  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.839   4.923   1.042  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.166   1.076   1.506  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.873  -1.001  -0.572  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.613   1.303   0.284  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.478   1.129  -2.287  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.703   0.462  -1.924  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.742  -2.068  -1.486  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.544  -1.550  -0.632  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.168  -1.159  -0.777  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.022  -1.933   0.101  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.909  -1.616   1.680  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.013  -0.118   2.291  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.238  -1.709   2.452  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.863   0.386   0.152  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.542  -1.371  -0.924  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.038  -1.808  -1.519  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.358   1.980  -0.558  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.818   1.199  -2.121  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.797   0.249  -2.420  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.889   2.221  -2.525  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.421   2.127  -0.844  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.944  -0.615   1.945  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.154  -2.867   2.077  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.753  -0.287   2.258  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.253  -2.302   2.554  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.549  -1.892   2.063  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4   47                                             
CONECT    3    2   48   49   50                                             
CONECT    4    2    5   51   52                                             
CONECT    5    4    6   41   53                                             
CONECT    6    5    7   54                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   55                                                  
CONECT   10    9   11   18   56                                             
CONECT   11   10   12   57   58                                             
CONECT   12   11   13   17   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   62   63                                                  
CONECT   17   15   12   64                                                  
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   65                                                  
CONECT   21   20   22   39   66                                             
CONECT   22   21   23   24   67                                             
CONECT   23   22   68                                                       
CONECT   24   22   25   26   69                                             
CONECT   25   24   70                                                       
CONECT   26   24   27   37   71                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   35   72                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32   73                                             
CONECT   31   30   74   75   76                                             
CONECT   32   30   33   34   77                                             
CONECT   33   32   78   79                                                  
CONECT   34   32   35   80   81                                             
CONECT   35   34   36   28   82                                             
CONECT   36   35   83   84                                                  
CONECT   37   26   38   39   85                                             
CONECT   38   37   86                                                       
CONECT   39   37   40   21   87                                             
CONECT   40   39   88                                                       
CONECT   41    5   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   89                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   43                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  182    0
END

RDKit          3D

89 91  0  0  0  0  0  0  0  0999 V2000
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 36 84  1  0
 37 85  1  1
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 39 87  1  1
 40 88  1  0
 43 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-({[(1R)-1-{[(2R,3R,5S,6S)-4-{[(2S,3S,5S,6R)-3,5-diamino-6-methyloxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl]-C-hydroxycarbonimidoyl}-2-[(4S)-2-iminoimidazolidin-4-yl]ethyl]-C-hydroxycarbonimidoyl}amino)-4-methylpentanoate	Generator

Chemical Formula

C₂₅H₄₆N₈O₁₀

Average Mass

618.6890 Da

Monoisotopic Mass

618.33369 Da

IUPAC Name

(2R)-2-({[(1R)-2-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-1-{[(1s,2R,3R,4r,5S,6S)-4-{[(2S,3S,5S,6R)-3,5-diamino-6-methyloxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl]carbamoyl}ethyl]carbamoyl}amino)-4-methylpentanoic acid

Traditional Name

(2R)-2-({[(1R)-2-[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl]-1-{[(1s,2R,3R,4r,5S,6S)-4-{[(2S,3S,5S,6R)-3,5-diamino-6-methyloxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl]carbamoyl}ethyl]carbamoyl}amino)-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)N[C@H](C[C@H]1CN=C(N)N1)C(=O)NC1[C@@H](O)[C@@H](O)C(O[C@@H]2O[C@H](C)[C@@H](N)C[C@@H]2N)[C@@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)/t9-,10+,11+,12+,13-,14-,15?,16-,17+,18-,19+,20?,23+/m1/s1

InChI Key

UDZJEGDQBWDMOF-BTPWPOGFSA-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
Streptomyces	NPAtlas	4843050
Streptomyces No. MA514-A1	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Leucine or derivatives
Hexose monosaccharide
Alpha-amino acid or derivatives
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Cyclohexanol
Branched fatty acid
Fatty acyl
Fatty acid
Oxane
Monosaccharide
Cyclitol or derivatives
Imidazolidine
Cyclic alcohol
Amino acid
Secondary alcohol
Isourea
Guanidine
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Imine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-3	ALOGPS
logP	-7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	309.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.05 m³·mol⁻¹	ChemAxon
Polarizability	63.87 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

NPA021174

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hamada M, Kondo S, Yokoyama T, Miura K, Iinuma K: Letter: Minosaminomycin, a new antibiotic containing myo-inosamine. J Antibiot (Tokyo). 1974 Jan;27(1):81-3. doi: 10.7164/antibiotics.27.81. [PubMed:4843050 ]

Showing NP-Card for Minosaminomycin (NP0021484)

MOL for NP0021484 (Minosaminomycin)

3D MOL for NP0021484 (Minosaminomycin)

3D SDF for NP0021484 (Minosaminomycin)

3D-SDF for NP0021484 (Minosaminomycin)

PDB for NP0021484 (Minosaminomycin)

3D PDB for NP0021484 (Minosaminomycin)

SMILES for NP0021484 (Minosaminomycin)

INCHI for NP0021484 (Minosaminomycin)

Structure for NP0021484 (Minosaminomycin)

3D Structure for NP0021484 (Minosaminomycin)