NP-MRD: Showing NP-Card for n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid (NP0199821)

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Record Information

Version

2.0

Created at

2022-09-04 18:31:56 UTC

Updated at

2022-09-04 18:31:56 UTC

NP-MRD ID

NP0199821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid

Description

N-[15-benzyl-3-(butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-6-(propan-2-yl)-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on N-[15-benzyl-3-(butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-6-(propan-2-yl)-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220312D          

 51 53  0  0  0  0            999 V2000
    2.0038   -3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    1.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    3.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    3.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    4.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    3.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    1.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.6003    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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 24 16  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
 46 48  1  0  0  0  0
 49 45  1  4  0  0  0
 49 50  2  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
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   -6.4909    1.2069    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    0.8741   -0.6919 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0166   -6.7121    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -6.9926   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527   -6.0294   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1975    4.2568    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    6.8865    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    5.8213   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    6.2176   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    0.7692    3.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
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 21 22  1  0
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 16 24  1  0
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 39 40  1  0
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 41 42  1  0
 42 43  2  0
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 45 49  1  0
 49 50  2  0
 50 51  1  0
 45 46  1  0
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 27 28  1  0
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 31 32  1  0
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 50  5  1  0
 13  9  1  0
 23 18  1  0
  1 52  1  0
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  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  6
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  1
  8 62  1  0
  9 63  1  6
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 12 69  1  0
 16 70  1  6
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 17 72  1  0
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 22 76  1  0
 23 77  1  0
 26 78  1  0
 27 79  1  6
 39 93  1  0
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 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 44 99  1  0
 45100  1  6
 51108  1  0
 46101  1  0
 47102  1  0
 47103  1  0
 47104  1  0
 48105  1  0
 48106  1  0
 48107  1  0
 30 80  1  0
 31 81  1  6
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END


  Mrv1652309042220312D          

 51 53  0  0  0  0            999 V2000
    2.0038   -3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    1.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    3.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    3.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    4.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    3.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    1.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.6003    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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 24 16  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
 46 48  1  0  0  0  0
 49 45  1  4  0  0  0
 49 50  2  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCN=C(O)C(N=C1O)C(C)C)N=C(O)C(N=C(C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H57N7O7/c1-8-23(6)31-36(50)42-29(21(2)3)34(48)38-18-12-16-26(40-35(49)30(22(4)5)39-24(7)45)32(46)41-27(20-25-14-10-9-11-15-25)37(51)44-19-13-17-28(44)33(47)43-31/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,48)(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,43,47)

> <INCHI_KEY>
KGWMDHGTMDDFCU-UHFFFAOYSA-N

> <FORMULA>
C37H57N7O7

> <MOLECULAR_WEIGHT>
711.905

> <EXACT_MASS>
711.431947203

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.32393025571525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[15-benzyl-3-(butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-6-(propan-2-yl)-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid

> <JCHEM_LOGP>
0.9469632724627561

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.5886645910752972

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.276075505734284

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000114514869

> <JCHEM_POLAR_SURFACE_AREA>
215.84999999999994

> <JCHEM_REFRACTIVITY>
192.9655000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3H,6H,9H,10H,11H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.740  -5.936   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.380  -4.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.486  -3.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.953  -3.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.126  -1.880   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.232  -0.625   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.699  -0.772   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.060  -2.173   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.806   0.482   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.724   0.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.030   2.167   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.310   2.924   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.445   1.883   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.978   2.030   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.872   0.776   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.618   3.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.156   4.900   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.652   5.234   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.611   4.099   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.892   4.433   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.354   5.902   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.313   7.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.190   6.703   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.151   3.577   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.790   4.978   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.897   6.233   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.323   5.125   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       7.963   6.526   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.069   7.780   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.536   7.634   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.709   9.181   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.242   9.328   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.135   8.074   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.668   8.220   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.496   6.673   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.815  10.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.282  10.289   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.454  11.836   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.217   3.871   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.750   4.017   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.643   2.763   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.004   1.362   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.471   1.216   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.577   2.470   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.831  -0.185   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.725  -1.440   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.085  -2.841   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.258  -1.293   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       6.298  -0.332   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       5.659  -1.733   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.552  -2.987   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   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   27   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   45   50                                                       
CONECT   50   49    5   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
N-[15-Benzyl-3-(butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-6-(propan-2-yl)-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20ah-pyrrolo[1,2-D]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidate	Generator

Chemical Formula

C₃₇H₅₇N₇O₇

Average Mass

711.9050 Da

Monoisotopic Mass

711.43195 Da

IUPAC Name

Traditional Name

N-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3H,6H,9H,10H,11H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCN=C(O)C(N=C1O)C(C)C)N=C(O)C(N=C(C)O)C(C)C

InChI Identifier

InChI=1S/C37H57N7O7/c1-8-23(6)31-36(50)42-29(21(2)3)34(48)38-18-12-16-26(40-35(49)30(22(4)5)39-24(7)45)32(46)41-27(20-25-14-10-9-11-15-25)37(51)44-19-13-17-28(44)33(47)43-31/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,48)(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,43,47)

InChI Key

KGWMDHGTMDDFCU-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.95	ChemAxon
pKa (Strongest Acidic)	-5.3	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	215.85 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	192.97 m³·mol⁻¹	ChemAxon
Polarizability	77.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

75081504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid (NP0199821)

MOL for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D MOL for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D SDF for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D-SDF for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

PDB for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D PDB for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

SMILES for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

INCHI for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

Structure for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D Structure for NP0199821 (n-[15-benzyl-1,4,7,13-tetrahydroxy-6-isopropyl-16-oxo-3-(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)