NP-MRD: Showing NP-Card for 2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid (NP0260685)

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Record Information

Version

2.0

Created at

2022-09-08 02:55:03 UTC

Updated at

2022-09-08 02:55:04 UTC

NP-MRD ID

NP0260685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid

Description

2-[17-(Butan-2-yl)-3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid is found in Streptomyces scopuliridis. Based on a literature review very few articles have been published on 2-[17-(butan-2-yl)-3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204552D          

 52 53  0  0  0  0            999 V2000
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
 11 13  1  0  0  0  0
 14  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 17  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 38 25  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 50 45  1  4  0  0  0
 50 51  2  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
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   -1.7893    5.3814    2.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    4.2098    1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341    3.6048    2.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2871    0.0695   -0.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6877    0.6208   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048    0.0648   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789   -0.7968   -2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    0.1921    0.9814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -0.5027    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1631   -1.9311    0.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1768   -2.7446    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -2.6411    2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -3.1604    3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8423   -3.5251    3.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -2.5393    0.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5741   -2.2466   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -3.5643   -2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6193   -4.7403   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5378   -2.0503   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2036   -2.4705    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.5860    3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4188   -3.5260    4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4174    1.3349   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    2.9150   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    2.8800   -3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 11  1  0
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 39 40  1  0
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 41 42  1  0
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 45 46  1  0
 34 47  1  0
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 52 53  1  0
 52  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 43 38  1  0
 14 66  1  0
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 11 60  1  1
 12 61  1  0
 12 62  1  0
 12 63  1  0
 10 59  1  1
 17 69  1  0
 18 70  1  6
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 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 25 80  1  0
 26 81  1  6
 27 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 33 91  1  0
 34 92  1  6
 35 93  1  0
 35 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  0
 45 99  1  0
 46100  1  0
 49101  1  0
 50102  1  0
 50103  1  0
 53104  1  0
  6 57  1  6
  5 55  1  0
  5 56  1  0
  4 54  1  0
  2  1  1  0
  9 58  1  0
M  END


  Mrv1652309082204552D          

 52 53  0  0  0  0            999 V2000
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
 11 13  1  0  0  0  0
 14  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 17  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 38 25  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 50 45  1  4  0  0  0
 50 51  2  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(=O)C2=CC=CC=C2N=CO)N=C(O)CN=C(O)C(CC(O)=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N8O9/c1-7-20(6)30-35(52)42-26(15-28(36)46)31(48)37-16-29(47)39-25(14-27(45)21-10-8-9-11-22(21)38-17-44)33(50)40-23(12-18(2)3)32(49)41-24(13-19(4)5)34(51)43-30/h8-11,17-20,23-26,30H,7,12-16H2,1-6H3,(H2,36,46)(H,37,48)(H,38,44)(H,39,47)(H,40,50)(H,41,49)(H,42,52)(H,43,51)

> <INCHI_KEY>
XENNYMYVTODMIJ-UHFFFAOYSA-N

> <FORMULA>
C35H52N8O9

> <MOLECULAR_WEIGHT>
728.848

> <EXACT_MASS>
728.385725286

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.73478593219087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[17-(butan-2-yl)-3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid

> <JCHEM_LOGP>
5.369775806666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2213580109112985

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7812880287744077

> <JCHEM_POLAR_SURFACE_AREA>
289.28000000000003

> <JCHEM_REFRACTIVITY>
203.13880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.337   6.160   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.669   4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      13.337   0.000   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      16.004   1.540   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      21.339   4.620   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      16.004   4.620   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   25   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-[17-(Butan-2-yl)-3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidate	Generator

Chemical Formula

C₃₅H₅₂N₈O₉

Average Mass

728.8480 Da

Monoisotopic Mass

728.38573 Da

IUPAC Name

2-[17-(butan-2-yl)-3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(=O)C2=CC=CC=C2N=CO)N=C(O)CN=C(O)C(CC(O)=N)N=C1O

InChI Identifier

InChI=1S/C35H52N8O9/c1-7-20(6)30-35(52)42-26(15-28(36)46)31(48)37-16-29(47)39-25(14-27(45)21-10-8-9-11-22(21)38-17-44)33(50)40-23(12-18(2)3)32(49)41-24(13-19(4)5)34(51)43-30/h8-11,17-20,23-26,30H,7,12-16H2,1-6H3,(H2,36,46)(H,37,48)(H,38,44)(H,39,47)(H,40,50)(H,41,49)(H,42,52)(H,43,51)

InChI Key

XENNYMYVTODMIJ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces scopuliridis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alkyl-phenylketone
Phenylketone
Benzoyl
Aryl ketone
Aryl alkyl ketone
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Ketone
Carboximidic acid
Carboximidic acid derivative
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.37	ChemAxon
pKa (Strongest Acidic)	2.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	289.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	203.14 m³·mol⁻¹	ChemAxon
Polarizability	75.73 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163061846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid (NP0260685)

MOL for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

3D MOL for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

3D SDF for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

3D-SDF for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

PDB for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

3D PDB for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

SMILES for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

INCHI for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

Structure for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)

3D Structure for NP0260685 (2-[3,6,9,12,15,18-hexahydroxy-8-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-11,14-bis(2-methylpropyl)-17-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidic acid)