NP-MRD: Showing NP-Card for Acremonpeptide A (NP0020574)

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Record Information

Version

2.0

Created at

2021-01-06 05:58:53 UTC

Updated at

2021-07-15 17:34:01 UTC

NP-MRD ID

NP0020574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acremonpeptide A

Provided By

NPAtlas

Description

Acremonpeptide A is found in Acremonium and Acremonium persicinum. Based on a literature review very few articles have been published on N-{3-[(2S,5S,8S,11S,14S,17S)-14-benzyl-3,6,9,12,15,18-hexahydroxy-5,17-bis[3-(N-hydroxyacetamido)propyl]-8-(hydroxymethyl)-11-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-N-hydroxyacetamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107523D          

122123  0  0  0  0            999 V2000
    7.4245   -7.0560    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -5.9464    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -6.2160    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -4.6106   -0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -4.2715   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -3.5085   -0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5394   -3.4095   -1.7638 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6123   -2.4014   -2.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1849   -2.4146   -1.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -1.3778   -2.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.4265   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.7206   -2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    0.9298   -1.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0188    1.4863   -1.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0474    2.8637   -0.7897 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4949    3.3628   -0.7170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4612    4.6813   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    4.7790    1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    5.8491   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    7.1994   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    5.7042   -2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.0795   -0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.7692   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    1.9003    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    2.3673   -1.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8377    3.7723   -1.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8732    4.8041   -0.4890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1225    5.1534    0.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1834    5.6960   -0.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    4.8639   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    7.0873   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    8.1162   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    7.4426   -1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    2.1049   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    1.4550   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.1641    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.0245    0.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4771   -0.6443   -0.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7214   -0.0471    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292   -0.4898    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923    0.0766    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862    1.1159    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5182    1.5779    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443    0.9904   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.1000    1.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.3341    2.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -1.4971    3.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -2.4468    2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6113   -3.7086    2.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0233   -4.0809    2.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4049   -5.3656    3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -4.4919    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -2.1607    2.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -2.8526    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.3355    2.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -3.1312    0.6162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3832   -4.5588    0.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7933   -5.0211   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -3.0621    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.3210   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.4477    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511   -7.3579   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -7.9470    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -6.8174    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   -3.4296    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879   -2.5878    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -3.8704    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -3.3253   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -4.4260   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -2.5014   -3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -1.3832   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -3.4144   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184   -1.4390   -3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.6666   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    1.6667   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.8172   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    2.7508    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    3.5769   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.4664   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652    2.7006   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    5.6028    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    7.9557   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    7.4610    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    7.3272    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    0.6157    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.7658   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    3.7926   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    4.0364   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810    5.7538   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    4.5738    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    4.3682    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    5.9914    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0648    4.8087   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    8.0688    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    9.1153   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    7.9200   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    2.4838   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -0.4844   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392   -0.6790   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -1.7010    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -1.2938    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634   -0.2757    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0099    1.5624    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9821    2.3992   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    1.4025   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.7886    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -2.5760    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -3.4867    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -4.5692    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -3.3378    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079   -5.6964    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -6.1692    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -5.1713    4.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -5.5776    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -3.8946    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315   -4.3790    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -1.3479    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -2.5105   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -4.5305    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -5.2428    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -5.3299   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -3.6465    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 34  1  0  0  0  0
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 48 53  1  0  0  0  0
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 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 59 60  1  0  0  0  0
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 60  9  1  0  0  0  0
 44 39  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  5 65  1  0  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
  7 68  1  0  0  0  0
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  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
  9 72  1  6  0  0  0
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 40101  1  0  0  0  0
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 57119  1  0  0  0  0
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 58121  1  0  0  0  0
 59122  1  0  0  0  0
M  END

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
    7.4245   -7.0560    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -5.9464    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -6.2160    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -4.6106   -0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -4.2715   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -3.5085   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -3.4095   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -2.4014   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -2.4146   -1.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -1.3778   -2.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.4265   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.7206   -2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    0.9298   -1.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0188    1.4863   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107523D          

122123  0  0  0  0            999 V2000
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    0.3832   -4.5588    0.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7933   -5.0211   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -3.0621    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.3210   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.4477    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511   -7.3579   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -7.9470    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -6.8174    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   -3.4296    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879   -2.5878    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -3.8704    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -3.3253   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -4.4260   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7833   -3.4144   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0020574

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H61N9O13/c1-23(2)20-31-37(56)44-32(21-27-12-7-6-8-13-27)38(57)42-29(15-10-18-47(60)25(4)51)35(54)40-28(14-9-17-46(59)24(3)50)34(53)41-30(16-11-19-48(61)26(5)52)36(55)45-33(22-49)39(58)43-31/h6-8,12-13,23,28-33,49,59-61H,9-11,14-22H2,1-5H3,(H,40,54)(H,41,53)(H,42,57)(H,43,58)(H,44,56)(H,45,55)/t28-,29-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
ZWTDABBYXDAIOL-FSJACQRISA-N

> <FORMULA>
C39H61N9O13

> <MOLECULAR_WEIGHT>
863.967

> <EXACT_MASS>
863.43888306

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.15768858741433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(2S,5S,8S,11S,14S,17S)-14-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-3.638000859666667

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.408070221679674

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.93268647292589

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709258838

> <JCHEM_POLAR_SURFACE_AREA>
316.45

> <JCHEM_REFRACTIVITY>
215.37950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(2S,5S,8S,11S,14S,17S)-14-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
    7.4245   -7.0560    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -5.9464    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -6.2160    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -4.6106   -0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -4.2715   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -3.5085   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -3.4095   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -2.4014   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -2.4146   -1.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -1.3778   -2.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.4265   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.7206   -2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    0.9298   -1.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0188    1.4863   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    2.8637   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    3.3628   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    4.6813   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    4.7790    1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    5.8491   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    7.1994   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    5.7042   -2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.0795   -0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    1.7692   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    1.9003    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    2.3673   -1.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8377    3.7723   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    4.8041   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    5.1534    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    5.6960   -0.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    4.8639   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    7.0873   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    8.1162   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    7.4426   -1.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    2.1049   -1.0456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    1.4550   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    2.1641    0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.0245    0.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4771   -0.6443   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -0.0471    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292   -0.4898    1.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923    0.0766    1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0862    1.1159    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5182    1.5779    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443    0.9904   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.1000    1.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       7.425  -7.056   0.189  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.457  -5.946   0.042  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.223  -6.216   0.104  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.828  -4.611  -0.162  0.00  0.00           N+0
HETATM    5  O   UNK     0       8.128  -4.271  -0.231  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.843  -3.509  -0.318  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.539  -3.410  -1.764  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.612  -2.401  -2.272  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.185  -2.415  -1.771  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.414  -1.378  -2.465  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.523  -0.427  -2.092  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.258  -0.721  -2.284  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.639   0.930  -1.499  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.019   1.486  -1.417  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.047   2.864  -0.790  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.495   3.363  -0.717  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.461   4.681  -0.113  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.558   4.779   1.220  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.327   5.849  -0.901  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.296   7.199  -0.296  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.233   5.704  -2.159  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.885   1.079  -0.283  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.335   1.769  -0.121  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.784   1.900   1.080  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.174   2.367  -1.161  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.838   3.772  -1.529  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.873   4.804  -0.489  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.123   5.153   0.201  0.00  0.00           C+0
HETATM   29  N   UNK     0      -3.183   5.696  -0.619  0.00  0.00           N+0
HETATM   30  O   UNK     0      -4.082   4.864  -1.162  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.334   7.087  -0.871  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.425   8.116  -0.310  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.302   7.443  -1.615  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.593   2.105  -1.046  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.289   1.455  -0.030  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.102   2.164   0.665  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.215   0.025   0.360  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.477  -0.644  -0.203  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.721  -0.047   0.325  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.329  -0.490   1.498  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.492   0.077   1.982  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.086   1.116   1.293  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.518   1.578   0.136  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.344   0.990  -0.334  0.00  0.00           C+0
HETATM   45  N   UNK     0      -3.175  -0.100   1.800  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.995  -1.334   2.469  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.624  -1.497   3.545  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.130  -2.447   2.009  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.611  -3.709   2.690  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.023  -4.081   2.388  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.405  -5.366   3.155  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.170  -4.492   0.914  0.00  0.00           C+0
HETATM   53  N   UNK     0      -0.746  -2.161   2.409  0.00  0.00           N+0
HETATM   54  C   UNK     0       0.389  -2.853   2.020  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.174  -3.336   2.913  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.857  -3.131   0.616  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.383  -4.559   0.346  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.793  -5.021  -0.884  0.00  0.00           O+0
HETATM   59  N   UNK     0       2.316  -3.062   0.584  0.00  0.00           N+0
HETATM   60  C   UNK     0       3.112  -2.321  -0.305  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.874  -1.448   0.243  0.00  0.00           O+0
HETATM   62  H   UNK     0       7.851  -7.358  -0.814  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.926  -7.947   0.621  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.293  -6.817   0.821  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.340  -3.430   0.215  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.288  -2.588   0.059  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.961  -3.870   0.270  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.509  -3.325  -2.329  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.152  -4.426  -2.127  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.605  -2.501  -3.406  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.082  -1.383  -2.070  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.783  -3.414  -2.136  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.618  -1.439  -3.540  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.110   1.667  -2.221  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.334   1.667  -2.497  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.771   0.817  -1.016  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.692   2.751   0.250  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.435   3.577  -1.340  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.945   3.466  -1.714  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.065   2.701  -0.058  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.056   5.603   1.488  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.502   7.956  -1.072  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.306   7.461   0.136  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.077   7.327   0.503  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.302   0.616   0.582  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.896   1.766  -2.111  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.183   3.793  -1.986  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.510   4.036  -2.395  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.481   5.754  -0.962  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.099   4.574   0.291  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.509   4.368   0.890  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.856   5.991   0.925  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.065   4.809  -2.130  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.533   8.069   0.797  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.774   9.115  -0.698  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.411   7.920  -0.668  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.143   2.484  -1.893  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.360  -0.484  -0.134  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.439  -0.679  -1.303  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.474  -1.701   0.139  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.889  -1.294   2.042  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.963  -0.276   2.904  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.010   1.562   1.680  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.982   2.399  -0.417  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.954   1.403  -1.251  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.287   0.789   2.383  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.193  -2.576   0.908  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.577  -3.487   3.800  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.947  -4.569   2.499  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.780  -3.338   2.635  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.408  -5.696   2.861  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.685  -6.169   2.906  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.359  -5.171   4.252  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.927  -5.578   0.805  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.548  -3.895   0.239  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.231  -4.379   0.614  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.613  -1.348   3.062  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.361  -2.510  -0.127  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.718  -4.531   0.451  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.779  -5.243   1.119  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.721  -5.330  -0.817  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.784  -3.647   1.344  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4   65                                                       
CONECT    6    4    7   66   67                                             
CONECT    7    6    8   68   69                                             
CONECT    8    7    9   70   71                                             
CONECT    9    8   10   60   72                                             
CONECT   10    9   11   73                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22   74                                             
CONECT   14   13   15   75   76                                             
CONECT   15   14   16   77   78                                             
CONECT   16   15   17   79   80                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   81                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   82   83   84                                             
CONECT   21   19                                                            
CONECT   22   13   23   85                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   34   86                                             
CONECT   26   25   27   87   88                                             
CONECT   27   26   28   89   90                                             
CONECT   28   27   29   91   92                                             
CONECT   29   28   30   31                                                  
CONECT   30   29   93                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31   94   95   96                                             
CONECT   33   31                                                            
CONECT   34   25   35   97                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41  101                                                  
CONECT   41   40   42  102                                                  
CONECT   42   41   43  103                                                  
CONECT   43   42   44  104                                                  
CONECT   44   43   39  105                                                  
CONECT   45   37   46  106                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53  107                                             
CONECT   49   48   50  108  109                                             
CONECT   50   49   51   52  110                                             
CONECT   51   50  111  112  113                                             
CONECT   52   50  114  115  116                                             
CONECT   53   48   54  117                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   59  118                                             
CONECT   57   56   58  119  120                                             
CONECT   58   57  121                                                       
CONECT   59   56   60  122                                                  
CONECT   60   59   61    9                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   18                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   30                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   34                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  246    0
END

RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
    7.4245   -7.0560    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -5.9464    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -6.2160    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279   -4.6106   -0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -4.2715   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -3.5085   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -3.4095   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -2.4014   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -2.4146   -1.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4142   -1.3778   -2.4646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.4265   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.7206   -2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    0.9298   -1.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0188    1.4863   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    2.8637   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    3.3628   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5578    4.7790    1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    5.8491   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5182    1.5779    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443    0.9904   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1298   -2.4468    2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6113   -3.7086    2.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4049   -5.3656    3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -4.4919    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -2.1607    2.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -2.8526    2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -3.3355    2.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -3.1312    0.6162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3832   -4.5588    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -5.0211   -0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -3.0621    0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.3210   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -1.4477    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9260   -7.9470    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933   -6.8174    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   -3.4296    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9607   -3.8704    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -3.3253   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3063    7.4610    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    7.3272    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6852   -6.1692    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3605   -2.5105   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -4.5305    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -5.2428    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -5.3299   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -3.6465    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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 37 45  1  0
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 54 56  1  0
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 57 58  1  0
 56 59  1  0
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 44 39  1  0
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 40101  1  0
 41102  1  0
 42103  1  0
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 44105  1  0
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 50110  1  1
 51111  1  0
 51112  1  0
 51113  1  0
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 57120  1  0
 58121  1  0
 59122  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₉H₆₁N₉O₁₃

Average Mass

863.9670 Da

Monoisotopic Mass

863.43888 Da

IUPAC Name

N-{3-[(2S,5S,8S,11S,14S,17S)-14-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C39H61N9O13/c1-23(2)20-31-37(56)44-32(21-27-12-7-6-8-13-27)38(57)42-29(15-10-18-47(60)25(4)51)35(54)40-28(14-9-17-46(59)24(3)50)34(53)41-30(16-11-19-48(61)26(5)52)36(55)45-33(22-49)39(58)43-31/h6-8,12-13,23,28-33,49,59-61H,9-11,14-22H2,1-5H3,(H,40,54)(H,41,53)(H,42,57)(H,43,58)(H,44,56)(H,45,55)/t28-,29-,30-,31-,32-,33-/m0/s1

InChI Key

ZWTDABBYXDAIOL-FSJACQRISA-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
Acremonium	NPAtlas	31503476
Acremonium persicinum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.19	ALOGPS
logP	-3.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	316.45 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	215.38 m³·mol⁻¹	ChemAxon
Polarizability	89.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025484

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81163326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145721238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Acremonpeptide A (NP0020574)

MOL for NP0020574 (Acremonpeptide A)

3D MOL for NP0020574 (Acremonpeptide A)

3D SDF for NP0020574 (Acremonpeptide A)

3D-SDF for NP0020574 (Acremonpeptide A)

PDB for NP0020574 (Acremonpeptide A)

3D PDB for NP0020574 (Acremonpeptide A)

SMILES for NP0020574 (Acremonpeptide A)

INCHI for NP0020574 (Acremonpeptide A)

Structure for NP0020574 (Acremonpeptide A)

3D Structure for NP0020574 (Acremonpeptide A)