NP-MRD: Showing NP-Card for [(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid (NP0206092)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-05 02:12:26 UTC

Updated at

2022-09-05 02:12:27 UTC

NP-MRD ID

NP0206092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid

Description

2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-{[(3R)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic 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. Based on a literature review very few articles have been published on 2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-{[(3R)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052204122D          

 66 67  0  0  1  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  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    3.7125    0.0000 C   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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9639    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    4.0388    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  4  0  0  0
 58 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  2  0  0  0  0
  5 65  1  0  0  0  0
 65 66  1  4  0  0  0
M  END


  Mrv1652309052204122D          

 66 67  0  0  1  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  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    3.7125    0.0000 C   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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9639    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    4.0388    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  4  0  0  0
 58 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  2  0  0  0  0
  5 65  1  0  0  0  0
 65 66  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0206092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)C[C@H](O)CCCCCCCCCCCCCCCCNC(N)=N)[C@@H](C)OC(=O)[C@H](CC(O)=O)N=C(O)[C@H](CCN)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H79N9O10/c1-4-31(2)40-44(63)52-35(25-26-48)42(61)54-37(30-39(59)60)46(65)66-32(3)41(45(64)53-36(43(62)56-40)28-33-22-18-17-19-23-33)55-38(58)29-34(57)24-20-15-13-11-9-7-5-6-8-10-12-14-16-21-27-51-47(49)50/h17-19,22-23,31-32,34-37,40-41,57H,4-16,20-21,24-30,48H2,1-3H3,(H,52,63)(H,53,64)(H,54,61)(H,55,58)(H,56,62)(H,59,60)(H4,49,50,51)/t31-,32-,34-,35+,36-,37+,40+,41+/m1/s1

> <INCHI_KEY>
PDSOZZKZFPPASM-KJTCOSSKSA-N

> <FORMULA>
C47H79N9O10

> <MOLECULAR_WEIGHT>
930.202

> <EXACT_MASS>
929.59498978

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
106.28132949343679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-{[(3R)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid

> <JCHEM_LOGP>
2.777241871765007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2700488259235434

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.794806854074082

> <JCHEM_PKA_STRONGEST_BASIC>
12.268886781215162

> <JCHEM_POLAR_SURFACE_AREA>
334.7

> <JCHEM_REFRACTIVITY>
260.58630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-{[(3R)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.334  10.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334   8.470   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      30.675   6.930   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      33.342   6.930   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      32.008   4.620   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.533   5.229   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -0.000   3.080   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.199   7.539   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   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   20   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   64                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   60   65                                                       
CONECT   65   64    5   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

View in JSmol

Synonyms

Value	Source
2-[(3S,6S,9S,12R,15S,16R)-6-(2-Aminoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-{[(3R)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetate	Generator

Chemical Formula

C₄₇H₇₉N₉O₁₀

Average Mass

930.2020 Da

Monoisotopic Mass

929.59499 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)C[C@H](O)CCCCCCCCCCCCCCCCNC(N)=N)[C@@H](C)OC(=O)[C@H](CC(O)=O)N=C(O)[C@H](CCN)N=C1O

InChI Identifier

InChI=1S/C47H79N9O10/c1-4-31(2)40-44(63)52-35(25-26-48)42(61)54-37(30-39(59)60)46(65)66-32(3)41(45(64)53-36(43(62)56-40)28-33-22-18-17-19-23-33)55-38(58)29-34(57)24-20-15-13-11-9-7-5-6-8-10-12-14-16-21-27-51-47(49)50/h17-19,22-23,31-32,34-37,40-41,57H,4-16,20-21,24-30,48H2,1-3H3,(H,52,63)(H,53,64)(H,54,61)(H,55,58)(H,56,62)(H,59,60)(H4,49,50,51)/t31-,32-,34-,35+,36-,37+,40+,41+/m1/s1

InChI Key

PDSOZZKZFPPASM-KJTCOSSKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Cyclic carboximidic acid
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Guanidine
Lactone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidamide
Organopnictogen compound
Amine
Hydrocarbon derivative
Organic oxide
Imine
Carbonyl group
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Organic oxygen compound
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

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

163036403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid (NP0206092)

MOL for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D MOL for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D SDF for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D-SDF for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

PDB for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D PDB for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

SMILES for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

INCHI for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

Structure for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)

3D Structure for NP0206092 ([(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2r)-butan-2-yl]-15-{[(3r)-19-carbamimidamido-1,3-dihydroxynonadecylidene]amino}-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid)