NP-MRD: Showing NP-Card for Argimicin A (NP0003611)

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Record Information

Version

1.0

Created at

2020-12-09 00:48:45 UTC

Updated at

2021-07-15 16:46:53 UTC

NP-MRD ID

NP0003611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Argimicin A

Provided By

NPAtlas

Description

Argimicin A is found in Sphingomonas sp. It was first documented in 2000 (PMID: 11213296). Based on a literature review very few articles have been published on [(1R)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[(1S,3R)-1-{[(1S)-1-carboxy-3-(C-hydroxycarbonimidoyl)propyl](methyl)carbamoyl}-3-hydroxy-4-(N'-methylcarbamimidamido)butyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}butyl]trimethylazanium.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

115114  0  0  0  0            999 V2000
   -6.2304    4.6247   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916    4.8067   -0.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    4.2734    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    4.4783    1.6368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    3.5221    0.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    2.2803    1.7023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9593    1.0878    0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1513   -0.0068    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.3041    0.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8244    0.1530   -0.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4333    0.6473   -0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -0.0901    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.2463    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    0.3199    0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9952   -0.6909    0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.9359    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -0.2939   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -2.0085    0.6667 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5074   -1.5357    0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934   -1.9017   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -2.7866   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -1.3629   -0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1201   -0.1423    0.3325 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3447    1.0867   -0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6861    1.5077   -1.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9249    2.7030   -1.7371 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8232   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    4.9509   -1.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    4.0230   -0.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954   -2.3787   -0.4115 N   0  3  2  0  0  4  0  0  0  0  0  0
    9.1611   -1.8788    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726   -2.9335   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -3.4917    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -2.5398    1.9649 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6416   -1.5668    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -3.7069    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    1.6206    1.0033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0977    1.3723    2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    2.0696    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    0.0373   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.8618   -2.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761   -0.8968   -1.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931   -0.7872   -3.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272   -1.9457   -0.9923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3957   -1.9209   -0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2770   -1.9951   -1.9601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7252   -2.0130   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7111   -2.0166   -2.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0015   -2.0250   -0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371   -3.2984   -1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584   -4.2904   -0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -3.4880   -2.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    4.9094   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1522    5.1944   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    3.5644   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    5.3637    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    3.7634    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    3.9287    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5617    2.0630    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    2.4506    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    0.9337    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9354    0.1395    2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    1.4742    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    2.1826    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -0.7963    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.5872   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    0.5855   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.2630    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -2.8451   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -0.8176    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299   -0.9917   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    0.1657    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.3508    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    1.0615    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    1.9126    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992    0.7581   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398    1.7525   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    4.8692   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    5.8742   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2072    3.6456   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    4.5549    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923   -1.4833    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -2.8068    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959   -1.2252   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6221   -3.9348   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -2.9817   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9355   -2.2580   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -4.4640    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -3.6049    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699   -3.4376    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -3.0203    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -1.8203    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -1.7349    3.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.5209    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -4.3480    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -3.2658    2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -4.2574    3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    2.3752    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    1.2351    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.4904    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    2.2667    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.9803    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    2.4118   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.3418    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    0.1335   -3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.6161   -3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -1.7006   -3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -1.9071    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358   -1.0808   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440   -2.8333   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -1.0744   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1134   -2.8744   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6220   -2.5201   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5282   -1.4954   -3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -3.0179   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 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
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 44 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  7 61  1  6  0  0  0
  8 62  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 65  1  1  0  0  0
 11 66  1  0  0  0  0
 14 67  1  6  0  0  0
 15 68  1  0  0  0  0
 18 69  1  6  0  0  0
 19 70  1  0  0  0  0
 22 71  1  6  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  6  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 37 98  1  6  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 38101  1  0  0  0  0
 39102  1  0  0  0  0
 39103  1  0  0  0  0
 39104  1  0  0  0  0
 43105  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 44108  1  1  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
 52115  1  0  0  0  0
M  CHG  1  30   1
M  END

     RDKit          3D

115114  0  0  0  0  0  0  0  0999 V2000
   -6.2304    4.6247   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916    4.8067   -0.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    4.2734    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    4.4783    1.6368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713    3.5221    0.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    2.2803    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593    1.0878    0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1513   -0.0068    1.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.3041    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    0.1530   -0.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4333    0.6473   -0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -0.0901    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.2463    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    0.3199    0.2070 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9952   -0.6909    0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.9359    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -0.2939   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -2.0085    0.6667 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5074   -1.5357    0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934   -1.9017   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -2.7866   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -1.3629   -0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1201   -0.1423    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447    1.0867   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 22 30  1  0
 30 31  1  1
 30 32  1  0
 30 33  1  0
 18 34  1  0
 34 35  1  0
 34 36  1  0
 14 37  1  0
 37 38  1  0
 37 39  1  0
 10 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  2  0
 50 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  6
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  1
 11 66  1  0
 14 67  1  6
 15 68  1  0
 18 69  1  6
 19 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  6
 35 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  6
 38 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 43105  1  0
 43106  1  0
 43107  1  0
 44108  1  1
 45109  1  0
 45110  1  0
 46111  1  0
 46112  1  0
 48113  1  0
 48114  1  0
 52115  1  0
M  CHG  1  30   1
M  END


  Mrv1652307012117103D          

115114  0  0  0  0            999 V2000
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  -11.6220   -2.5201   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5282   -1.4954   -3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -3.0179   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1 55  1  0  0  0  0
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 48113  1  0  0  0  0
 48114  1  0  0  0  0
 52115  1  0  0  0  0
M  CHG  1  30   1
M  END
> <DATABASE_ID>
NP0003611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C(=N/C([H])([H])[H])\N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H62N12O8/c1-17(2)24(42-28(49)25(18(3)4)41-26(47)22(44(7,8)9)11-10-14-38-31(34)35)27(48)40-20(15-19(45)16-39-32(36)37-5)29(50)43(6)21(30(51)52)12-13-23(33)46/h17-22,24-25,45H,10-16H2,1-9H3,(H12-,33,34,35,36,37,38,39,40,41,42,46,47,48,49,51,52)/p+1/t19-,20+,21+,22-,24-,25+/m1/s1

> <INCHI_KEY>
AJXRMWZKJMAIRX-AMNJKWLFSA-O

> <FORMULA>
C32H63N12O8

> <MOLECULAR_WEIGHT>
743.931

> <EXACT_MASS>
743.488633457

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.65360265376117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S,3R)-1-{[(1S)-3-carbamoyl-1-carboxypropyl](methyl)carbamoyl}-3-hydroxy-4-[(Z)-N''-methylcarbamimidamido]butyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]trimethylazanium

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-8.02663760491563

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.774310491847052

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.262578757231203

> <JCHEM_PKA_STRONGEST_BASIC>
11.253206596598723

> <JCHEM_POLAR_SURFACE_AREA>
323.04

> <JCHEM_REFRACTIVITY>
203.5288000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S,3R)-1-{[(1S)-3-carbamoyl-1-carboxypropyl](methyl)carbamoyl}-3-hydroxy-4-[(Z)-N''-methylcarbamimidamido]butyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115114  0  0  0  0  0  0  0  0999 V2000
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   -3.8610   -0.7963    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3650    0.5855   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0515   -2.8451   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -0.8176    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8142    1.9126    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992    0.7581   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398    1.7525   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    4.8692   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    5.8742   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2072    3.6456   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    4.5549    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923   -1.4833    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -2.8068    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959   -1.2252   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6221   -3.9348   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -2.9817   -2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9355   -2.2580   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -4.4640    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333   -3.6049    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699   -3.4376    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -3.0203    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -1.8203    3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -1.7349    3.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -0.5209    2.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -4.3480    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -3.2658    2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -4.2574    3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    2.3752    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    1.2351    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.4904    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    2.2667    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.9803    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697    2.4118   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.3418    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582    0.1335   -3.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.6161   -3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -1.7006   -3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349   -1.9071    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7358   -1.0808   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6440   -2.8333   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -1.0744   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1134   -2.8744   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6220   -2.5201   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5282   -1.4954   -3.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -3.0179   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 22 30  1  0
 30 31  1  1
 30 32  1  0
 30 33  1  0
 18 34  1  0
 34 35  1  0
 34 36  1  0
 14 37  1  0
 37 38  1  0
 37 39  1  0
 10 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 44 50  1  0
 50 51  2  0
 50 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  6
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  1
 11 66  1  0
 14 67  1  6
 15 68  1  0
 18 69  1  6
 19 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  6
 35 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  6
 38 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 43105  1  0
 43106  1  0
 43107  1  0
 44108  1  1
 45109  1  0
 45110  1  0
 46111  1  0
 46112  1  0
 48113  1  0
 48114  1  0
 52115  1  0
M  CHG  1  30   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      -6.230   4.625  -1.444  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.192   4.807  -0.460  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.325   4.273   0.699  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.278   4.478   1.637  0.00  0.00           N+0
HETATM    5  N   UNK     0      -6.471   3.522   0.998  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.537   2.280   1.702  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.959   1.088   0.980  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.151  -0.007   1.838  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.519   1.304   0.708  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.824   0.153  -0.014  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.433   0.647  -0.140  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.316  -0.090   0.277  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.556  -1.246   0.772  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.077   0.320   0.207  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.995  -0.691   0.694  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.269  -0.936   0.117  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.724  -0.294  -0.864  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.174  -2.009   0.667  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.507  -1.536   0.541  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.493  -1.902  -0.381  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.188  -2.787  -1.232  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.865  -1.363  -0.464  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.120  -0.142   0.333  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.345   1.087  -0.004  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.686   1.508  -1.439  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.925   2.703  -1.737  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.198   3.823  -1.229  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.391   4.951  -1.581  0.00  0.00           N+0
HETATM   29  N   UNK     0       7.266   4.023  -0.325  0.00  0.00           N+0
HETATM   30  N   UNK     0       7.895  -2.379  -0.412  0.00  0.00           N+1
HETATM   31  C   UNK     0       9.161  -1.879   0.117  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.173  -2.934  -1.720  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.515  -3.492   0.444  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.738  -2.540   1.965  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.642  -1.567   3.084  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.648  -3.707   2.333  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.280   1.621   1.003  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.098   1.372   2.438  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.700   2.070   0.926  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.400   0.037  -1.374  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.965   0.862  -2.247  0.00  0.00           O+0
HETATM   42  N   UNK     0      -5.376  -0.897  -1.795  0.00  0.00           N+0
HETATM   43  C   UNK     0      -5.793  -0.787  -3.203  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.927  -1.946  -0.992  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.396  -1.921  -0.763  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.277  -1.995  -1.960  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.725  -2.013  -1.499  0.00  0.00           C+0
HETATM   48  N   UNK     0     -10.711  -2.017  -2.520  0.00  0.00           N+0
HETATM   49  O   UNK     0     -10.002  -2.025  -0.282  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.537  -3.298  -1.515  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.958  -4.290  -0.886  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.758  -3.488  -2.624  0.00  0.00           O+0
HETATM   53  H   UNK     0      -5.903   4.909  -2.467  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.152   5.194  -1.198  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.511   3.564  -1.450  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.731   5.364   1.646  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.015   3.763   2.346  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.396   3.929   0.658  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.562   2.063   2.085  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.943   2.451   2.658  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.569   0.934   0.075  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.935   0.140   2.431  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.991   1.474   1.667  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.377   2.183   0.044  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.861  -0.796   0.495  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.325   1.587  -0.558  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.365   0.586  -0.820  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.704  -1.263   1.506  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.051  -2.845  -0.091  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.791  -0.818   1.280  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.930  -0.992  -1.565  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.196   0.166   0.329  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.934  -0.351   1.439  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.266   1.062   0.145  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.814   1.913   0.628  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.399   0.758  -2.188  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.740   1.753  -1.558  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.348   4.869  -1.648  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.826   5.874  -1.776  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.207   3.646  -0.556  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.058   4.555   0.562  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.092  -1.483   1.137  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.807  -2.807   0.197  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.696  -1.225  -0.595  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.622  -3.935  -1.539  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.244  -2.982  -2.330  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.935  -2.258  -2.199  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.878  -4.464   0.005  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.433  -3.605   0.563  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.970  -3.438   1.459  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.727  -3.020   1.810  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.445  -1.820   3.822  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.679  -1.735   3.648  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.632  -0.521   2.795  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.834  -4.348   1.475  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.579  -3.266   2.727  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.135  -4.257   3.170  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.339   2.375   0.503  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.792   1.235   3.102  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.776   0.490   2.516  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.635   2.267   2.813  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.786   2.980   1.576  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.970   2.412  -0.100  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.437   1.342   1.324  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.358   0.134  -3.312  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.839  -0.616  -3.788  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.215  -1.701  -3.607  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.435  -1.907   0.023  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.736  -1.081  -0.092  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.644  -2.833  -0.117  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.200  -1.074  -2.580  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.113  -2.874  -2.578  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.622  -2.520  -2.426  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.528  -1.495  -3.406  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.873  -3.018  -2.720  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3   56   57                                                  
CONECT    5    3    6   58                                                  
CONECT    6    5    7   59   60                                             
CONECT    7    6    8    9   61                                             
CONECT    8    7   62                                                       
CONECT    9    7   10   63   64                                             
CONECT   10    9   11   40   65                                             
CONECT   11   10   12   66                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   37   67                                             
CONECT   15   14   16   68                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   34   69                                             
CONECT   19   18   20   70                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30   71                                             
CONECT   23   22   24   72   73                                             
CONECT   24   23   25   74   75                                             
CONECT   25   24   26   76   77                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   78   79                                                  
CONECT   29   27   80   81                                                  
CONECT   30   22   31   32   33                                             
CONECT   31   30   82   83   84                                             
CONECT   32   30   85   86   87                                             
CONECT   33   30   88   89   90                                             
CONECT   34   18   35   36   91                                             
CONECT   35   34   92   93   94                                             
CONECT   36   34   95   96   97                                             
CONECT   37   14   38   39   98                                             
CONECT   38   37   99  100  101                                             
CONECT   39   37  102  103  104                                             
CONECT   40   10   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42  105  106  107                                             
CONECT   44   42   45   50  108                                             
CONECT   45   44   46  109  110                                             
CONECT   46   45   47  111  112                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  113  114                                                  
CONECT   49   47                                                            
CONECT   50   44   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  115                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   52                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  228    0
END

RDKit          3D

115114  0  0  0  0  0  0  0  0999 V2000
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 35 92  1  0
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 36 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  6
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 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 39104  1  0
 43105  1  0
 43106  1  0
 43107  1  0
 44108  1  1
 45109  1  0
 45110  1  0
 46111  1  0
 46112  1  0
 48113  1  0
 48114  1  0
 52115  1  0
M  CHG  1  30   1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₆₃N₁₂O₈

Average Mass

743.9310 Da

Monoisotopic Mass

743.48863 Da

IUPAC Name

[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S,3R)-1-{[(1S)-3-carbamoyl-1-carboxypropyl](methyl)carbamoyl}-3-hydroxy-4-[(Z)-N''-methylcarbamimidamido]butyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]trimethylazanium

Traditional Name

CAS Registry Number

Not Available

SMILES

CN=C(N)NC[C@H](O)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN=C(N)N)[N+](C)(C)C)C(C)C)C(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C32H62N12O8/c1-17(2)24(42-28(49)25(18(3)4)41-26(47)22(44(7,8)9)11-10-14-38-31(34)35)27(48)40-20(15-19(45)16-39-32(36)37-5)29(50)43(6)21(30(51)52)12-13-23(33)46/h17-22,24-25,45H,10-16H2,1-9H3,(H12-,33,34,35,36,37,38,39,40,41,42,46,47,48,49,51,52)/p+1/t19-,20+,21+,22-,24-,25+/m1/s1

InChI Key

AJXRMWZKJMAIRX-AMNJKWLFSA-O

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
Sphingomonas sp.	NPAtlas	11213296

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-8	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	11.25	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	323.04 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	203.53 m³·mol⁻¹	ChemAxon
Polarizability	79.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020561

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Imamura N, Motoike I, Noda M, Adachi K, Konno A, Fukami H: Argimicin A, a novel anti-cyanobacterial compound produced by an algae-lysing bacterium. J Antibiot (Tokyo). 2000 Nov;53(11):1317-9. doi: 10.7164/antibiotics.53.1317. [PubMed:11213296 ]

Showing NP-Card for Argimicin A (NP0003611)

MOL for NP0003611 (Argimicin A)

3D MOL for NP0003611 (Argimicin A)

3D SDF for NP0003611 (Argimicin A)

3D-SDF for NP0003611 (Argimicin A)

PDB for NP0003611 (Argimicin A)

3D PDB for NP0003611 (Argimicin A)

SMILES for NP0003611 (Argimicin A)

INCHI for NP0003611 (Argimicin A)

Structure for NP0003611 (Argimicin A)

3D Structure for NP0003611 (Argimicin A)