NP-MRD: Showing NP-Card for (6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0213626)

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Record Information

Version

2.0

Created at

2022-09-05 12:40:11 UTC

Updated at

2022-09-05 12:40:11 UTC

NP-MRD ID

NP0213626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Description

Gulaucacyclopeptide B 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 Gulaucacyclopeptide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214402D          

 51 53  0  0  1  0            999 V2000
    9.8486   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433   -1.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9776   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693   -1.2443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4296   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8583   -0.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    1.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637    2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    2.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9529    3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3699    3.1718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1316    3.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850    2.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    1.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.9916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5333    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    0.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -1.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2707   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -1.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123   -2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8716   -2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -5.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -1.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746   -2.5849    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
  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
 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  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  2  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  4  0  0  0
M  END

     RDKit          3D

104106  0  0  0  0  0  0  0  0999 V2000
   -2.1166    6.2099   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    4.7870   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    4.7362   -0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6549    5.6323   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    3.3177   -0.3742 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1451    2.5818   -1.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    1.6710   -2.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4733    0.3094    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012   -0.0341    2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    0.0490    1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8337    0.3404    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452    0.0184    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1217   -0.0487   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.2336    1.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -2.3957    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -3.4211    2.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -2.8360   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -2.3176   -0.8842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -2.5508   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -1.7320   -2.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -3.6493   -0.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7393   -4.9425   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -5.9600   -0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -5.2581   -1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249   -3.9212   -1.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -2.8888   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -2.7300   -2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4682   -3.7964    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3210    0.3288   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8934    4.0497    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761    3.6807    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9547    4.6103    0.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    2.3897    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499    1.4899    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.7540    0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    2.6101    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    3.0808    2.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5929    6.8914   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    6.5452    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    4.1504    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    4.4515   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8862    2.0928   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2305    3.8303    2.5058 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 32 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 40 49  1  0
 49 50  2  0
 50 51  1  0
 50  5  1  0
 29 25  1  0
 48 42  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  1
  8 62  1  0
  9 63  1  0
  9 64  1  0
 12 65  1  0
 13 66  1  1
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 17 71  1  0
 17 72  1  0
 17 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 24 77  1  0
 25 78  1  1
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 32 85  1  1
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
 39 95  1  0
 40 96  1  1
 41 97  1  0
 41 98  1  0
 43 99  1  0
 44100  1  0
 46101  1  0
 47102  1  0
 48103  1  0
 51104  1  0
M  END


  Mrv1652309052214402D          

 51 53  0  0  1  0            999 V2000
    9.8486   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433   -1.5299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9776   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693   -1.2443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4296   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8583   -0.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958    1.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2637    2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    2.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9529    3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3699    3.1718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1316    3.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850    2.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    1.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.9916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5333    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    0.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -1.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2707   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -1.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2558   -2.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123   -2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8716   -2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5822   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -5.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -1.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746   -2.5849    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
  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
 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  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  2  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0213626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CCSC)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H53N7O8S/c1-6-21(4)30-34(49)39-25(17-22-9-11-23(43)12-10-22)32(47)40-26(16-20(2)3)35(50)42-14-7-8-27(42)33(48)37-18-28(44)38-24(13-15-51-5)31(46)36-19-29(45)41-30/h9-12,20-21,24-27,30,43H,6-8,13-19H2,1-5H3,(H,36,46)(H,37,48)(H,38,44)(H,39,49)(H,40,47)(H,41,45)/t21-,24-,25-,26-,27-,30-/m0/s1

> <INCHI_KEY>
JVEZKZLOJHVRIK-GHCAGZQQSA-N

> <FORMULA>
C35H53N7O8S

> <MOLECULAR_WEIGHT>
731.91

> <EXACT_MASS>
731.367632869

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86026888698542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,12S,15S,18S,23aS)-12-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <JCHEM_LOGP>
4.5646755179712795

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6010460780224287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.149463222374854

> <JCHEM_PKA_STRONGEST_BASIC>
1.8834122041983448

> <JCHEM_POLAR_SURFACE_AREA>
236.08

> <JCHEM_REFRACTIVITY>
193.8721

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,12S,15S,18S,23aS)-12-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <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      18.384  -5.358   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.568  -4.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.307  -2.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.492  -1.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.863  -2.323   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.602  -0.805   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      18.920  -0.008   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.269  -0.750   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.888   1.532   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      17.539   2.274   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.737   3.802   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.159   4.393   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.514   4.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.712   6.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.134   6.856   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      19.357   5.921   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      20.779   6.512   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      15.092   4.145   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.022   5.252   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.445   6.733   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.528   4.879   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      12.104   3.398   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.571   3.252   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.678   4.506   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.931   1.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.462   1.389   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.448  -0.151   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.594  -0.339   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.825   0.597   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.983  -0.693   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.495  -1.089   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.680  -2.067   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.839  -3.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.301  -3.273   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.460  -4.563   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.604  -1.900   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.218  -2.151   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.702  -3.612   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.677  -4.763   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.210  -3.924   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.694  -5.386   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.669  -6.536   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.153  -7.998   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.129  -9.149   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.621  -8.837   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.597  -9.987   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.137  -7.375   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.161  -6.225   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      15.234  -2.774   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      16.679  -3.307   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.939  -4.825   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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   40   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

Not Available

Chemical Formula

C₃₅H₅₃N₇O₈S

Average Mass

731.9100 Da

Monoisotopic Mass

731.36763 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CCSC)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C1O

InChI Identifier

InChI=1S/C35H53N7O8S/c1-6-21(4)30-34(49)39-25(17-22-9-11-23(43)12-10-22)32(47)40-26(16-20(2)3)35(50)42-14-7-8-27(42)33(48)37-18-28(44)38-24(13-15-51-5)31(46)36-19-29(45)41-30/h9-12,20-21,24-27,30,43H,6-8,13-19H2,1-5H3,(H,36,46)(H,37,48)(H,38,44)(H,39,49)(H,40,47)(H,41,45)/t21-,24-,25-,26-,27-,30-/m0/s1

InChI Key

JVEZKZLOJHVRIK-GHCAGZQQSA-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
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Dialkylthioether
Thioether
Sulfenyl compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
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

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

11721817

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0213626)

MOL for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D MOL for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D SDF for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D-SDF for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

PDB for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D PDB for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

SMILES for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

INCHI for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

Structure for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D Structure for NP0213626 ((6s,12s,15s,18s,23as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-6-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)