NP-MRD: Showing NP-Card for Ro 09-1679 (NP0005758)

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Record Information

Version

2.0

Created at

2020-12-09 02:55:03 UTC

Updated at

2021-07-15 16:52:54 UTC

NP-MRD ID

NP0005758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ro 09-1679

Provided By

NPAtlas

Description

Ro 09-1679 is found in Mortierella alpina N_r6773 and Streptomyces. Ro 09-1679 was first documented in 1992 (PMID: 1577670). Based on a literature review very few articles have been published on (2E)-3-{[4-carbamimidamido-1-({1-[(5-carbamimidamido-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}prop-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

 76 75  0  0  0  0            999 V2000
    0.6706    1.7015    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    2.6561    3.3233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0190    3.9969    3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.2895    1.9931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4746    1.0172    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9594    0.9362    1.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.2959    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.3450    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.4174    0.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7216    0.6103   -0.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2414    0.7901   -1.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3310   -0.3976   -2.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6637   -0.9224   -2.5347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.3421   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.9081   -3.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -1.0202   -3.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.7461    0.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.5022    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -1.9897    2.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.8367    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -4.5680    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -5.9104    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -6.5345    2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -6.5043    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.9784    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.9347   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9873   -0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.9412   -1.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0249    2.0954   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    2.9755   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.3554   -1.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9226   -0.7869   -0.8497 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1288    0.1043   -0.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7579    0.2524   -2.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.1098   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.1950   -1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557    0.2475   -3.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.8476    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.6499    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.0244    5.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.9015    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2873    4.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    4.7934    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    3.8783    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    3.1216    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.2938    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.0943    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.7998    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -0.1999    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.3725   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.6145    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    1.1528   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.5952   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.0328   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.1590   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    1.7767   -3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.9741   -4.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -0.6659   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8700   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -2.2279   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -4.2810    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287   -4.1161    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -6.2481   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.0318    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.0334   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.2538   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.1493   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -0.2988   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -1.7985   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.9587    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.4514   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.0751   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9701   -1.1883   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    0.5639   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -0.2504   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.8320   -4.1815 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  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  6  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  0  0  0  0
  9 49  1  1  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 24 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END

     RDKit          3D

 76 75  0  0  0  0  0  0  0  0999 V2000
    0.6706    1.7015    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    2.6561    3.3233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0190    3.9969    3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.2895    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    1.0172    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9594    0.9362    1.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.2959    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.3450    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.4174    0.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7216    0.6103   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.7901   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.3976   -2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.9224   -2.5347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.3421   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.9081   -3.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -1.0202   -3.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.7461    0.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.5022    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -1.9897    2.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.8367    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -4.5680    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -5.9104    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -6.5345    2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -6.5043    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.9784    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.9347   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9873   -0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.9412   -1.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0249    2.0954   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    2.9755   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.3554   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.7869   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.1043   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    0.2524   -2.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.1098   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.1950   -1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557    0.2475   -3.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.8476    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.6499    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.0244    5.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.9015    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2873    4.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    4.7934    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    3.8783    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    3.1216    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.2938    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.0943    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.7998    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -0.1999    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.3725   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.6145    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    1.1528   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.5952   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1483    0.9741   -4.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -0.6659   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8700   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -2.2279   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -4.2810    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7956   -6.2481   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.0318    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.0334   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.2538   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.1493   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -0.2988   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -1.7985   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.9587    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.4514   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.0751   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9701   -1.1883   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    0.5639   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -0.2504   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.8320   -4.1815 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  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 27 64  1  0
 28 65  1  6
 29 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
M  END


  Mrv1652307012118043D          

 76 75  0  0  0  0            999 V2000
    0.6706    1.7015    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    2.6561    3.3233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0190    3.9969    3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.2895    1.9931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4746    1.0172    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9594    0.9362    1.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.2959    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.3450    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.4174    0.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7216    0.6103   -0.0781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2414    0.7901   -1.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3310   -0.3976   -2.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6637   -0.9224   -2.5347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.3421   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.9081   -3.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -1.0202   -3.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.7461    0.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.5022    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -1.9897    2.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.8367    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -4.5680    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -5.9104    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -6.5345    2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -6.5043    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.9784    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.9347   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9873   -0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.9412   -1.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0249    2.0954   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    2.9755   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.3554   -1.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9226   -0.7869   -0.8497 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1288    0.1043   -0.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7579    0.2524   -2.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.1098   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.1950   -1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557    0.2475   -3.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.8476    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.6499    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.0244    5.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.9015    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2873    4.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    4.7934    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    3.8783    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    3.1216    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.2938    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.0943    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.7998    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -0.1999    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.3725   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.6145    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    1.1528   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.5952   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.0328   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.1590   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    1.7767   -3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.9741   -4.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -0.6659   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8700   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -2.2279   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -4.2810    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287   -4.1161    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -6.2481   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.0318    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.0334   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.2538   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.1493   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -0.2988   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -1.7985   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.9587    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.4514   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.0751   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9701   -1.1883   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    0.5639   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -0.2504   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.8320   -4.1815 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  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  3  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  6  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  0  0  0  0
  9 49  1  1  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 24 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005758

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H39N9O6/c1-13(2)11-16(20(37)29-14(12-32)5-3-9-27-21(23)24)31-19(36)15(6-4-10-28-22(25)26)30-17(33)7-8-18(34)35/h7-8,12-16H,3-6,9-11H2,1-2H3,(H,29,37)(H,30,33)(H,31,36)(H,34,35)(H4,23,24,27)(H4,25,26,28)/b8-7+/t14-,15-,16-/m1/s1

> <INCHI_KEY>
JEMQVKFJKHWGJB-BQYQJAHWSA-N

> <FORMULA>
C22H39N9O6

> <MOLECULAR_WEIGHT>
525.611

> <EXACT_MASS>
525.302330012

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.428929581956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(1R)-1-{[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}prop-2-enoic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-4.425043373167934

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.320133139162017

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.177298587047468

> <JCHEM_PKA_STRONGEST_BASIC>
11.402290463063176

> <JCHEM_POLAR_SURFACE_AREA>
270.46999999999997

> <JCHEM_REFRACTIVITY>
135.51339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(1R)-1-{[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 75  0  0  0  0  0  0  0  0999 V2000
    0.6706    1.7015    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    2.6561    3.3233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0190    3.9969    3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.2895    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    1.0172    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9594    0.9362    1.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.2959    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.3450    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.4174    0.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7216    0.6103   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.7901   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.3976   -2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.9224   -2.5347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.3421   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.9081   -3.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -1.0202   -3.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.7461    0.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.5022    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -1.9897    2.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.8367    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -4.5680    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -5.9104    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -6.5345    2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -6.5043    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.9784    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.9347   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9873   -0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.9412   -1.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0249    2.0954   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    2.9755   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.3554   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.7869   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.1043   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    0.2524   -2.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.1098   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.1950   -1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557    0.2475   -3.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.8476    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.6499    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.0244    5.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.9015    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2873    4.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    4.7934    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    3.8783    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    3.1216    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.2938    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.0943    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.7998    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -0.1999    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.3725   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.6145    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    1.1528   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.5952   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.0328   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.1590   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    1.7767   -3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.9741   -4.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -0.6659   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8700   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -2.2279   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -4.2810    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287   -4.1161    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -6.2481   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.0318    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.0334   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.2538   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.1493   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -0.2988   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -1.7985   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.9587    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.4514   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.0751   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9701   -1.1883   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    0.5639   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -0.2504   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.8320   -4.1815 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  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 27 64  1  0
 28 65  1  6
 29 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
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       0.671   1.702   4.430  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.372   2.656   3.323  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.019   3.997   3.704  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.911   2.289   1.993  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.475   1.017   1.383  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.959   0.936   1.163  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.637  -0.296   0.988  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.946  -1.345   1.013  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.097  -0.417   0.777  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.722   0.610  -0.078  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.241   0.790  -1.468  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.331  -0.398  -2.376  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.664  -0.922  -2.535  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.597  -0.342  -3.172  0.00  0.00           C+0
HETATM   15  N   UNK     0      -5.514   0.908  -3.837  0.00  0.00           N+0
HETATM   16  N   UNK     0      -6.867  -1.020  -3.233  0.00  0.00           N+0
HETATM   17  N   UNK     0      -3.547  -1.746   0.478  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.401  -2.502   1.332  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.785  -1.990   2.411  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.822  -3.837   0.968  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.598  -4.568   1.720  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.016  -5.910   1.345  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.771  -6.535   2.156  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.620  -6.504   0.161  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.131   0.978   0.019  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.440   0.935  -1.016  0.00  0.00           O+0
HETATM   27  N   UNK     0       2.546   0.987  -0.141  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.162   0.941  -1.455  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.025   2.095  -1.652  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.149   2.975  -0.796  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.825  -0.355  -1.744  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.923  -0.787  -0.850  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.129   0.104  -0.801  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.758   0.252  -2.080  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.024   0.110  -2.201  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.806  -0.195  -1.060  0.00  0.00           N+0
HETATM   37  N   UNK     0       8.656   0.248  -3.466  0.00  0.00           N+0
HETATM   38  H   UNK     0       1.758   1.848   4.710  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.469   0.650   4.237  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.027   2.024   5.303  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.733   2.902   3.259  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.534   4.287   4.664  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.781   4.793   2.969  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.107   3.878   3.869  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.655   3.122   1.288  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.021   2.294   2.052  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.868   0.094   1.858  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.549   1.800   1.128  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.585  -0.200   1.838  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.835   0.373  -0.166  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.628   1.615   0.440  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.184   1.153  -1.516  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.883   1.595  -1.934  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.051   0.033  -3.414  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.548  -1.159  -2.236  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.821   1.777  -3.339  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.148   0.974  -4.833  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.696  -0.666  -2.706  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.882  -1.870  -3.831  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.255  -2.228  -0.391  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.490  -4.281   0.021  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.929  -4.116   2.670  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.796  -6.248  -0.355  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.113   1.032   0.730  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.344   1.033  -2.250  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.610   2.254  -2.556  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.021  -1.149  -1.810  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.201  -0.299  -2.802  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.261  -1.799  -1.196  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.557  -0.959   0.194  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.867  -0.451  -0.136  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.987   1.075  -0.333  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.970  -1.188  -0.815  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.211   0.564  -0.474  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.543  -0.250  -3.631  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.222   0.832  -4.181  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4   41                                             
CONECT    3    2   42   43   44                                             
CONECT    4    2    5   45   46                                             
CONECT    5    4    6   25   47                                             
CONECT    6    5    7   48                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   11   13   54   55                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   56   57                                                  
CONECT   16   14   58   59                                                  
CONECT   17    9   18   60                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   63                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   64                                                  
CONECT   28   27   29   31   65                                             
CONECT   29   28   30   66                                                  
CONECT   30   29                                                            
CONECT   31   28   32   67   68                                             
CONECT   32   31   33   69   70                                             
CONECT   33   32   34   71   72                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   73   74                                                  
CONECT   37   35   75   76                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   24                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  150    0
END

RDKit          3D

76 75  0  0  0  0  0  0  0  0999 V2000
    0.6706    1.7015    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    2.6561    3.3233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0190    3.9969    3.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    2.2895    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    1.0172    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9594    0.9362    1.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.2959    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.3450    1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.4174    0.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7216    0.6103   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.7901   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.3976   -2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.9224   -2.5347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970   -0.3421   -3.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    0.9081   -3.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -1.0202   -3.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -1.7461    0.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.5022    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7853   -1.9897    2.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.8367    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -4.5680    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157   -5.9104    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708   -6.5345    2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -6.5043    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    0.9784    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.9347   -1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9873   -0.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    0.9412   -1.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0249    2.0954   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    2.9755   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.3554   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.7869   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.1043   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    0.2524   -2.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.1098   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065   -0.1950   -1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557    0.2475   -3.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.8476    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.6499    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    2.0244    5.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    2.9015    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2873    4.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    4.7934    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    3.8783    3.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    3.1216    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.2938    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.0943    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.7998    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -0.1999    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8354    0.3725   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.6145    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    1.1528   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.5952   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.0328   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.1590   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214    1.7767   -3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.9741   -4.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -0.6659   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8700   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -2.2279   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -4.2810    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287   -4.1161    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -6.2481   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.0318    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    1.0334   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    2.2538   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.1493   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -0.2988   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -1.7985   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -0.9587    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.4514   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    1.0751   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9701   -1.1883   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    0.5639   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   -0.2504   -3.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.8320   -4.1815 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  2  3
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 27 64  1  0
 28 65  1  6
 29 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-3-{[4-carbamimidamido-1-({1-[(5-carbamimidamido-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}prop-2-enoate	Generator

Chemical Formula

C₂₂H₃₉N₉O₆

Average Mass

525.6110 Da

Monoisotopic Mass

525.30233 Da

IUPAC Name

(2E)-3-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(1R)-1-{[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}prop-2-enoic acid

Traditional Name

(2E)-3-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(1R)-1-{[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)\C=C\C(O)=O)C(=O)NC(CCCN=C(N)N)C=O

InChI Identifier

InChI=1S/C22H39N9O6/c1-13(2)11-16(20(37)29-14(12-32)5-3-9-27-21(23)24)31-19(36)15(6-4-10-28-22(25)26)30-17(33)7-8-18(34)35/h7-8,12-16H,3-6,9-11H2,1-2H3,(H,29,37)(H,30,33)(H,31,36)(H,34,35)(H4,23,24,27)(H4,25,26,28)/b8-7+

InChI Key

JEMQVKFJKHWGJB-BQYQJAHWSA-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
Mortierella alpina N_r6773	Fungi	KNApSAcK
Streptomyces	NPAtlas	1577670

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	-4.4	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	11.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	270.47 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	135.51 m³·mol⁻¹	ChemAxon
Polarizability	55.43 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

NPA011368

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kamiyama T, Umino T, Nakayama N, Itezono Y, Satoh T, Yamashita Y, Yamaguchi A, Yokose K: Ro 09-1679, a novel thrombin inhibitor. J Antibiot (Tokyo). 1992 Mar;45(3):424-7. doi: 10.7164/antibiotics.45.424. [PubMed:1577670 ]

Showing NP-Card for Ro 09-1679 (NP0005758)

MOL for NP0005758 (Ro 09-1679)

3D MOL for NP0005758 (Ro 09-1679)

3D SDF for NP0005758 (Ro 09-1679)

3D-SDF for NP0005758 (Ro 09-1679)

PDB for NP0005758 (Ro 09-1679)

3D PDB for NP0005758 (Ro 09-1679)

SMILES for NP0005758 (Ro 09-1679)

INCHI for NP0005758 (Ro 09-1679)

Structure for NP0005758 (Ro 09-1679)

3D Structure for NP0005758 (Ro 09-1679)