NP-MRD: Showing NP-Card for Pseudacyclin D (NP0009249)

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Record Information

Version

1.0

Created at

2020-12-09 06:39:33 UTC

Updated at

2021-07-15 17:02:43 UTC

NP-MRD ID

NP0009249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudacyclin D

Provided By

NPAtlas

Description

(2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Pseudacyclin D is found in Pseudallescheria. It was first documented in 2010 (PMID: 20509707). Based on a literature review very few articles have been published on (2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

111113  0  0  0  0            999 V2000
    4.3769   -5.6840    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -4.4696    1.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4854   -3.4425    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7412   -3.0466   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935   -2.1764    0.9558 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7713   -1.5324    1.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.1277    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    0.4694    3.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    0.7449    0.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6277    1.1323    0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4984   -0.0909    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    2.0455   -0.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4900    2.3600   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    1.9295    0.8141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.2798   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    3.4953   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    1.3605   -0.8510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9471    0.8729   -2.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7285    2.0318   -3.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5527    2.7370   -2.4903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2620    2.0534   -1.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    2.0257   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.0068   -1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    2.0189    0.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6974    3.2763    1.4482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0935    4.5258    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874    5.1098   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    6.3172   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    6.9673    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    6.3979    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    5.2088    1.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    0.8519    1.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -0.0150    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -0.0230    2.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -0.9889    0.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0077   -0.6697   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213   -1.5442   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -2.6433    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4367   -1.3332   -0.8653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1954   -2.6094   -0.7611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566   -3.1963   -1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5244   -4.4651   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -2.6305   -3.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2271   -0.3587   -0.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3614   -0.9806    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677    0.9228    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.2337   -0.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2668   -2.6729   -0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1106   -3.0343   -0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3614   -2.4938    1.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -2.4881    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -2.7434    2.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258   -5.4611    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -6.6002    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -5.8261   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -4.7459    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -4.1198    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -3.8513   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.0763   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -3.8311   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -2.8690    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -1.4871    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -2.1351    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    0.1309   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    1.6186    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    0.1652    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108   -0.8589    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -0.5182   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    2.9488   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    1.5117   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    2.4624    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    3.3071   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221    1.5539   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    2.5906    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.4876   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    0.4197   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0662   -2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235    2.6845   -3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.7247   -4.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    3.7880   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    2.6877   -3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.2403    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    3.2434    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    3.2515    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331    4.6950   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    6.7787   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    7.9006   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    6.8655    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    4.7942    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    0.5738    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -2.0233    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    0.2095   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124   -1.0415   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192   -3.0847    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1604   -4.5193   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8897   -5.3514   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2094   -4.5418   -2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2467   -0.1933   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3720   -1.3282    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402   -1.7408    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -0.1646    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.7344    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0936    1.7096    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    1.2913   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -0.7912   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.7830   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -3.3490   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -2.8838   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -4.1158   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -2.5318   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.0586    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51  5  1  0  0  0  0
 21 17  1  0  0  0  0
 31 26  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  6  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  6  0  0  0
  6 63  1  0  0  0  0
  9 64  1  6  0  0  0
 10 65  1  1  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 14 74  1  0  0  0  0
 17 75  1  1  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 19 78  1  0  0  0  0
 19 79  1  0  0  0  0
 20 80  1  0  0  0  0
 20 81  1  0  0  0  0
 24 82  1  1  0  0  0
 25 83  1  0  0  0  0
 25 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 86  1  0  0  0  0
 29 87  1  0  0  0  0
 30 88  1  0  0  0  0
 31 89  1  0  0  0  0
 32 90  1  0  0  0  0
 35 91  1  1  0  0  0
 36 92  1  0  0  0  0
 39 93  1  6  0  0  0
 40 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 44 98  1  6  0  0  0
 45 99  1  0  0  0  0
 45100  1  0  0  0  0
 45101  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 47105  1  0  0  0  0
 47106  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 49109  1  0  0  0  0
 49110  1  0  0  0  0
 50111  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
    4.3769   -5.6840    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -4.4696    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -3.4425    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7412   -3.0466   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935   -2.1764    0.9558 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7713   -1.5324    1.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.1277    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    0.4694    3.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    0.7449    0.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6277    1.1323    0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4984   -0.0909    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    2.0455   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    2.3600   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    1.9295    0.8141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.2798   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    3.4953   -0.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    1.3605   -0.8510 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9471    0.8729   -2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    2.0318   -3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    2.7370   -2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    2.0534   -1.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    2.0257   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    2.0068   -1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    2.0189    0.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120313D          

111113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0009249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H59N7O7/c1-8-23(5)31-35(49)39-19-13-17-27(41-36(50)30(22(3)4)40-25(7)46)33(47)42-28(21-26-15-11-10-12-16-26)38(52)45-20-14-18-29(45)34(48)43-32(24(6)9-2)37(51)44-31/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,48)(H,44,51)/t23-,24-,27-,28+,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
SYCUFMZOQQUCHM-XYEGUOSDSA-N

> <FORMULA>
C38H59N7O7

> <MOLECULAR_WEIGHT>
725.932

> <EXACT_MASS>
725.447597268

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.98096858163589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylbutanamide

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.503878204999999

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.242045534865598

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.738639792474592

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5820534493157

> <JCHEM_POLAR_SURFACE_AREA>
194.91

> <JCHEM_REFRACTIVITY>
194.43630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
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    3.4854   -3.4425    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1604    0.7449    0.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6277    1.1323    0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4984   -0.0909    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    2.0455   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3393    1.9295    0.8141 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3614   -0.9806    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677    0.9228    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -1.2337   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -2.6729   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -3.0343   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -2.4938    1.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -2.4881    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -2.7434    2.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258   -5.4611    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -6.6002    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5175   -4.1198    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -3.8513   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -2.0763   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -3.8311   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7221   -1.4871    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -2.1351    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    0.1309   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    1.6186    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    0.1652    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9112    1.5117   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2331    4.6950   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    6.7787   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    7.9006   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    6.8655    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    4.7942    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    0.5738    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -2.0233    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    0.2095   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124   -1.0415   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192   -3.0847    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1604   -4.5193   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8897   -5.3514   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2094   -4.5418   -2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2467   -0.1933   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3720   -1.3282    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402   -1.7408    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -0.1646    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    0.7344    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0936    1.7096    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    1.2913   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -0.7912   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.7830   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -3.3490   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -2.8838   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -4.1158   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -2.5318   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -2.0586    1.5709 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  1  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  0
 44 46  1  0
 35 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51  5  1  0
 21 17  1  0
 31 26  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  6
  4 59  1  0
  4 60  1  0
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  5 62  1  6
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 12 70  1  0
 13 71  1  0
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 28 86  1  0
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 30 88  1  0
 31 89  1  0
 32 90  1  0
 35 91  1  1
 36 92  1  0
 39 93  1  6
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 42 95  1  0
 42 96  1  0
 42 97  1  0
 44 98  1  6
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 50111  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.377  -5.684   0.717  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.788  -4.470   1.429  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.485  -3.442   0.372  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.741  -3.047  -0.371  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.894  -2.176   0.956  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.771  -1.532   1.902  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.944  -0.128   1.981  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.920   0.469   3.115  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.160   0.745   0.801  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.628   1.132   0.849  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.498  -0.091   0.783  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.011   2.046  -0.291  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.490   2.360  -0.132  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.339   1.930   0.814  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.370   2.280  -0.159  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.256   3.495  -0.466  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.476   1.361  -0.851  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.947   0.873  -2.183  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.728   2.032  -3.079  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.553   2.737  -2.490  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.262   2.053  -1.221  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.948   2.026  -0.465  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.032   2.007  -1.154  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.973   2.019   0.989  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.697   3.276   1.448  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.093   4.526   1.038  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.487   5.110  -0.147  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.941   6.317  -0.598  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.017   6.967   0.135  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.424   6.398   1.324  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.127   5.209   1.750  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.424   0.852   1.662  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.494  -0.015   1.452  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.453  -0.023   2.322  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.762  -0.989   0.363  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.008  -0.670  -0.304  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.121  -1.544  -0.244  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.974  -2.643   0.420  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.437  -1.333  -0.865  0.00  0.00           C+0
HETATM   40  N   UNK     0      -7.195  -2.609  -0.761  0.00  0.00           N+0
HETATM   41  C   UNK     0      -7.757  -3.196  -1.907  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.524  -4.465  -1.873  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.609  -2.631  -3.018  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.227  -0.359  -0.019  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.361  -0.981   1.374  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.468   0.923   0.130  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.612  -1.234  -0.566  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.267  -2.673  -0.786  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.111  -3.034  -0.275  0.00  0.00           C+0
HETATM   50  N   UNK     0       0.361  -2.494   1.033  0.00  0.00           N+0
HETATM   51  C   UNK     0       1.615  -2.488   1.688  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.722  -2.743   2.914  0.00  0.00           O+0
HETATM   53  H   UNK     0       5.426  -5.461   0.482  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.237  -6.600   1.328  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.812  -5.826  -0.236  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.844  -4.746   1.937  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.518  -4.120   2.162  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.772  -3.851  -0.346  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.555  -2.076  -0.857  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.065  -3.831  -1.085  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.523  -2.869   0.418  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.722  -1.487   0.114  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.322  -2.135   2.585  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.032   0.131  -0.099  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.801   1.619   1.821  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.552   0.165   1.006  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.211  -0.859   1.530  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.444  -0.518  -0.225  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.392   2.949  -0.356  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.911   1.512  -1.258  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.784   2.462   0.935  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.764   3.307  -0.631  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.122   1.554  -0.554  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.468   2.591   1.609  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.281   0.488  -0.192  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.930   0.420  -2.207  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.218   0.066  -2.492  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.624   2.684  -3.159  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.484   1.725  -4.136  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.798   3.788  -2.259  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.321   2.688  -3.175  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.093   2.240   1.327  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.773   3.243   2.556  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.753   3.252   1.072  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.233   4.695  -0.806  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.247   6.779  -1.527  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.455   7.901  -0.192  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.182   6.865   1.954  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.205   4.794   2.668  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.830   0.574   2.528  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.939  -2.023   0.819  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.041   0.210  -0.843  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.412  -1.042  -1.925  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.319  -3.085   0.157  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.160  -4.519  -0.942  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.890  -5.351  -1.859  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.209  -4.542  -2.753  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.247  -0.193  -0.454  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.372  -1.328   1.728  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.140  -1.741   1.429  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.644  -0.165   2.106  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.596   0.734   0.786  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.094   1.710   0.639  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.092   1.291  -0.840  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.863  -0.791  -1.547  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.713  -0.783  -0.086  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.977  -3.349  -0.292  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.281  -2.884  -1.870  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.321  -4.116  -0.373  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.827  -2.532  -0.988  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.446  -2.059   1.571  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4    5   58                                             
CONECT    4    3   59   60   61                                             
CONECT    5    3    6   51   62                                             
CONECT    6    5    7   63                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   64                                             
CONECT   10    9   11   12   65                                             
CONECT   11   10   66   67   68                                             
CONECT   12   10   13   69   70                                             
CONECT   13   12   71   72   73                                             
CONECT   14    9   15   74                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21   75                                             
CONECT   18   17   19   76   77                                             
CONECT   19   18   20   78   79                                             
CONECT   20   19   21   80   81                                             
CONECT   21   20   22   17                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32   82                                             
CONECT   25   24   26   83   84                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   85                                                  
CONECT   28   27   29   86                                                  
CONECT   29   28   30   87                                                  
CONECT   30   29   31   88                                                  
CONECT   31   30   26   89                                                  
CONECT   32   24   33   90                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47   91                                             
CONECT   36   35   37   92                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44   93                                             
CONECT   40   39   41   94                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   95   96   97                                             
CONECT   43   41                                                            
CONECT   44   39   45   46   98                                             
CONECT   45   44   99  100  101                                             
CONECT   46   44  102  103  104                                             
CONECT   47   35   48  105  106                                             
CONECT   48   47   49  107  108                                             
CONECT   49   48   50  109  110                                             
CONECT   50   49   51  111                                                  
CONECT   51   50   52    5                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  226    0
END

RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₃₈H₅₉N₇O₇

Average Mass

725.9320 Da

Monoisotopic Mass

725.44760 Da

IUPAC Name

(2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-icosahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylbutanamide

Traditional Name

(2S)-N-[(3S,6S,12S,15R,20aS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-acetamido-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCNC(=O)[C@@H](NC1=O)[C@@H](C)CC)NC(=O)[C@@H](NC(C)=O)C(C)C

InChI Identifier

InChI=1S/C38H59N7O7/c1-8-23(5)31-35(49)39-19-13-17-27(41-36(50)30(22(3)4)40-25(7)46)33(47)42-28(21-26-15-11-10-12-16-26)38(52)45-20-14-18-29(45)34(48)43-32(24(6)9-2)37(51)44-31/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,48)(H,44,51)/t23-,24-,27-,28+,29-,30-,31-,32-/m0/s1

InChI Key

SYCUFMZOQQUCHM-XYEGUOSDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Pseudallescheria	NPAtlas	20509707

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.39	ALOGPS
logP	1.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	194.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.44 m³·mol⁻¹	ChemAxon
Polarizability	78.98 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

NPAtlas ID

NPA019368

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46849015

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pavlaskova K, Nedved J, Kuzma M, Zabka M, Sulc M, Sklenar J, Novak P, Benada O, Kofronova O, Hajduch M, Derrick PJ, Lemr K, Jegorov A, Havlicek V: Characterization of pseudacyclins A-E, a suite of cyclic peptides produced by Pseudallescheria boydii. J Nat Prod. 2010 Jun 25;73(6):1027-32. doi: 10.1021/np900472c. [PubMed:20509707 ]

Showing NP-Card for Pseudacyclin D (NP0009249)

MOL for NP0009249 (Pseudacyclin D)

3D MOL for NP0009249 (Pseudacyclin D)

3D SDF for NP0009249 (Pseudacyclin D)

3D-SDF for NP0009249 (Pseudacyclin D)

PDB for NP0009249 (Pseudacyclin D)

3D PDB for NP0009249 (Pseudacyclin D)

SMILES for NP0009249 (Pseudacyclin D)

INCHI for NP0009249 (Pseudacyclin D)

Structure for NP0009249 (Pseudacyclin D)

3D Structure for NP0009249 (Pseudacyclin D)