NP-MRD: Showing NP-Card for n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0178623)

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Record Information

Version

2.0

Created at

2022-09-03 16:38:54 UTC

Updated at

2022-09-03 16:38:54 UTC

NP-MRD ID

NP0178623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

Description

N-[(7R,10S,15R)-15-benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid is found in Streptomyces orinoci. Based on a literature review very few articles have been published on N-[(7R,10S,15R)-15-benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218382D          

 51 53  0  0  1  0            999 V2000
    2.5236    7.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    7.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3673    8.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    6.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    6.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    5.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    5.6476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    5.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    5.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    2.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    6.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4481    5.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    6.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    5.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    6.8654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1508    6.5531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2621    5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    6.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    7.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    7.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    8.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    8.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    9.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    9.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    8.6198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8737    9.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    9.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   10.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   10.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   10.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058    9.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    9.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    8.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    8.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    8.7558    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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  4  0  0  0
 17 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    0.2384   -4.8761    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -3.5611    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -3.0182    0.3901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0376   -4.0172   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.7000   -0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5043   -0.7520    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.2895    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.7265    2.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.9146   -0.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1955    0.1427   -0.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872   -0.4426    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -0.4312    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -1.1800   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -1.2289   -1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -1.9297   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -2.5987   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   -2.5280   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048   -3.1831    0.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -3.0435    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127   -2.2343   -1.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.8328    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -1.7616    1.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    2.3349    0.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5269    3.2533   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    2.7347    1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    3.3260    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    4.2369    2.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    2.9946    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3851    4.2871    0.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9173    5.0073    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    5.2016   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    6.5029   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7348    1.3047    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1590    0.7206   -0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1367    0.7757   -1.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.5644   -0.6815 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4549   -2.0711   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -2.8197    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -3.2203    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347   -2.8906   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510   -2.1665   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -1.7742   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3890    1.0206   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5416    2.2327    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7256   -1.9088   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -1.2205   -2.6439 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
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  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 41 49  1  0
 49 50  1  0
 50 51  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 50  5  1  0
 21 13  1  0
 48 43  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  6
  9 62  1  6
 12 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 19 67  1  0
 20 68  1  0
 22 69  1  0
 23 70  1  1
 24 71  1  0
 24 72  1  0
 24 73  1  0
 28 74  1  6
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  6
 40 91  1  0
 41 92  1  1
 42 93  1  0
 42 94  1  0
 44 95  1  0
 45 96  1  0
 46 97  1  0
 47 98  1  0
 48 99  1  0
 29 75  1  6
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
M  END


  Mrv1652309032218382D          

 51 53  0  0  1  0            999 V2000
    2.5236    7.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    7.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3673    8.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    6.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    6.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    5.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    5.6476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    5.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    5.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    2.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    6.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4481    5.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    6.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    5.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    6.8654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1508    6.5531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2621    5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    6.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    7.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    7.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    8.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    8.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    9.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    9.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    8.6198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8737    9.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    9.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   10.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   10.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   10.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058    9.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    9.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    8.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    8.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    8.7558    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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  4  0  0  0
 17 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0178623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C1OC(=O)C(N=C(O)C2=CC=CC(N=CO)=C2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(O)[C@@H](CC2=CC=CC=C2)OC1=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N2O12/c1-8-20(3)29-35(46)49-26(18-23-14-11-10-12-15-23)31(42)37(6,7)36(47)51-30(21(4)9-2)34(45)48-22(5)27(33(44)50-29)39-32(43)24-16-13-17-25(28(24)41)38-19-40/h10-17,19-22,26-27,29-31,41-42H,8-9,18H2,1-7H3,(H,38,40)(H,39,43)/t20-,21-,22+,26+,27?,29?,30-,31?/m0/s1

> <INCHI_KEY>
YKDMUTBDGVXFCK-VXTGJRAPSA-N

> <FORMULA>
C37H48N2O12

> <MOLECULAR_WEIGHT>
712.793

> <EXACT_MASS>
712.320724994

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.14735812627856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(7R,10S,15R)-15-benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

> <JCHEM_LOGP>
8.312821161666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.397056100131571

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2878241165297792

> <JCHEM_PKA_STRONGEST_BASIC>
0.1510131475684593

> <JCHEM_POLAR_SURFACE_AREA>
210.83999999999997

> <JCHEM_REFRACTIVITY>
184.2294

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(7R,10S,15R)-15-benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.711  13.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.220  13.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.141  14.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.552  15.922   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.650  14.052   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.516  12.779   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.573  11.562   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.004  10.083   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.876  12.082   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.876  10.542   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.458   9.772   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.989   9.611   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.458   8.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.876   7.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.876   5.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.458   5.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.791   5.922   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.125   5.152   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.459   5.922   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.792   5.152   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.791   7.462   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.125   8.232   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.462  11.513   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.703   9.992   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.680  12.456   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.105  11.873   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.313  10.347   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.323  12.815   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.748  12.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.956  10.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.966  13.175   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.391  12.592   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.115  14.341   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.690  14.924   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.472  13.981   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.482  16.450   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.021  16.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.808  17.955   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.056  17.033   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.848  18.559   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.839  16.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.631  17.616   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.206  18.199   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.002  19.725   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.428  20.308   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.645  19.365   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.437  17.839   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.012  17.256   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.413  16.673   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.804  15.730   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.217  16.344   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   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   17   13   22                                                  
CONECT   22   21                                                            
CONECT   23    9   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   41   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-[(7R,10S,15R)-15-Benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₃₇H₄₈N₂O₁₂

Average Mass

712.7930 Da

Monoisotopic Mass

712.32072 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C1OC(=O)C(N=C(O)C2=CC=CC(N=CO)=C2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(O)[C@@H](CC2=CC=CC=C2)OC1=O)[C@@H](C)CC

InChI Identifier

InChI=1S/C37H48N2O12/c1-8-20(3)29-35(46)49-26(18-23-14-11-10-12-15-23)31(42)37(6,7)36(47)51-30(21(4)9-2)34(45)48-22(5)27(33(44)50-29)39-32(43)24-16-13-17-25(28(24)41)38-19-40/h10-17,19-22,26-27,29-31,41-42H,8-9,18H2,1-7H3,(H,38,40)(H,39,43)/t20-,21-,22+,26+,27?,29?,30-,31?/m0/s1

InChI Key

YKDMUTBDGVXFCK-VXTGJRAPSA-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 orinoci	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	8.31	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	0.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.23 m³·mol⁻¹	ChemAxon
Polarizability	74.15 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

162999965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0178623)

MOL for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D MOL for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D SDF for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D-SDF for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

PDB for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D PDB for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

SMILES for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

INCHI for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

Structure for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D Structure for NP0178623 (n-[(7r,10s,15r)-15-benzyl-3,10-bis[(2s)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)