NP-MRD: Showing NP-Card for Serinocyclin A (NP0007431)

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Record Information

Version

2.0

Created at

2020-12-09 04:19:06 UTC

Updated at

2021-07-15 16:57:34 UTC

NP-MRD ID

NP0007431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Serinocyclin A

Provided By

NPAtlas

Description

Serinocyclin A is found in Metarhizium acridum and Metarhizium anisopliae. Serinocyclin A was first documented in 2007 (PMID: 18044842). Based on a literature review very few articles have been published on serinocyclin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119513D          

 91 93  0  0  0  0            999 V2000
    5.1666    0.3202    3.9875 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.9268    0.4914    2.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3374   -0.2401    1.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9429    0.2567    1.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1973    0.0024    2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.4117    0.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1272   -0.1463   -1.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   -0.7072   -2.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.1529   -2.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -0.5737   -3.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -2.2175   -2.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0132   -3.5075   -2.7233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8096   -3.4658   -4.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.9682   -2.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -2.6422   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -2.9748   -2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -3.0321   -0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4342   -4.3197   -0.0878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3983   -5.1138    0.7498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4430   -4.7135    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -4.8101   -0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6133   -3.3361   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -2.4049   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -2.5954   -0.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.2048    0.8399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8854   -0.9290    1.9590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1857   -1.6375    2.2836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6609   -0.2712    0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.0664   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    1.3970   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    2.1726    0.7674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8898    2.2124    2.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4464    3.2394    2.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    3.4474    0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    4.0277   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    4.3046   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.3833   -0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2868    4.2100    0.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1583    4.8542    1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    3.7842   -1.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    3.8125   -2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    4.1672   -3.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.4815   -1.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2407    2.3930   -1.7996 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5403    2.3591   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.3129   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.5795   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.1029    4.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -0.6196    4.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    0.0689    2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    1.5681    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.3245    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0347    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    1.3684    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.6633    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -1.5158    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.0823    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876   -0.7243   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.7671   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -2.3307   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -4.4164   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -3.4630   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -4.2707   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.1605   -2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -2.2977    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -4.8582   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -4.1015    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -6.1889    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -5.3833    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -5.2103    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -5.1721   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.0909    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -1.4437    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -1.1129    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -2.6900    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -0.7235    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    2.0015    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    2.4580    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197    1.2644    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    2.8689    3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    3.9801    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    5.5194   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    3.2212    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    4.8763    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    5.8152    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    3.2399   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    4.3730   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    3.1970   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    2.5985   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    1.4553   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.1915   -0.5828 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
  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 41 43  1  0  0  0  0
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 46 47  2  0  0  0  0
 46  7  1  0  0  0  0
 22 17  1  0  0  0  0
 27 25  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  0  0  0  0
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  4 54  1  6  0  0  0
  5 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  1  0  0  0
  8 59  1  0  0  0  0
 11 60  1  1  0  0  0
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 13 63  1  0  0  0  0
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 21 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 31 77  1  1  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 37 82  1  6  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 40 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 45 91  1  0  0  0  0
M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    5.1666    0.3202    3.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    0.4914    2.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.2401    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    0.2567    1.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1973    0.0024    2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.4117    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.1463   -1.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   -0.7072   -2.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.1529   -2.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -0.5737   -3.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -2.2175   -2.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0132   -3.5075   -2.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -3.4658   -4.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.9682   -2.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -2.6422   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -2.9748   -2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -3.0321   -0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4342   -4.3197   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -5.1138    0.7498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4430   -4.7135    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -4.8101   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -3.3361   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -2.4049   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -2.5954   -0.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.2048    0.8399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8854   -0.9290    1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.6375    2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -0.2712    0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.0664   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    1.3970   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    2.1726    0.7674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8898    2.2124    2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    3.2394    2.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    3.4474    0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    4.0277   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    4.3046   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.3833   -0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2868    4.2100    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    4.8542    1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    3.7842   -1.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    3.8125   -2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    4.1672   -3.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.4815   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    2.3930   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.3591   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.3129   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.5795   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.1029    4.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -0.6196    4.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    0.0689    2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    1.5681    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.3245    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0347    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    1.3684    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.6633    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -1.5158    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.0823    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119513D          

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M  END
> <DATABASE_ID>
NP0007431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C3(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])O[H])C([H])([H])C3([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N8O12/c28-5-1-13(39)7-15-21(42)29-6-2-20(41)30-16(10-36)22(43)32-18(12-38)24(45)34-27(3-4-27)26(47)35-9-14(40)8-19(35)25(46)33-17(11-37)23(44)31-15/h13-19,36-40H,1-12,28H2,(H,29,42)(H,30,41)(H,31,44)(H,32,43)(H,33,46)(H,34,45)/t13-,14+,15+,16+,17-,18-,19-/m0/s1

> <INCHI_KEY>
RBBMDAKGTMLVAP-LPJTWDLVSA-N

> <FORMULA>
C27H44N8O12

> <MOLECULAR_WEIGHT>
672.693

> <EXACT_MASS>
672.307868889

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.98664384447022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-[(2S)-4-amino-2-hydroxybutyl]-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-docosahydro-1'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-9.890606647680825

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.581947683418559

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.175327826047424

> <JCHEM_PKA_STRONGEST_BASIC>
9.807516890661455

> <JCHEM_POLAR_SURFACE_AREA>
322.0799999999999

> <JCHEM_REFRACTIVITY>
156.57700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-[(2S)-4-amino-2-hydroxybutyl]-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-hexadecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    5.1666    0.3202    3.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    0.4914    2.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.2401    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    0.2567    1.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1973    0.0024    2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.4117    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.1463   -1.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   -0.7072   -2.3321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.1529   -2.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -0.5737   -3.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -2.2175   -2.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0132   -3.5075   -2.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -3.4658   -4.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.9682   -2.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -2.6422   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -2.9748   -2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -3.0321   -0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4342   -4.3197   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -5.1138    0.7498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4430   -4.7135    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -4.8101   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -3.3361   -0.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -2.4049   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -2.5954   -0.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -1.2048    0.8399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8854   -0.9290    1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.6375    2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -0.2712    0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134    1.0664   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    1.3970   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    2.1726    0.7674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8898    2.2124    2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464    3.2394    2.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    3.4474    0.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    4.0277   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    4.3046   -2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.3833   -0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2868    4.2100    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    4.8542    1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    3.7842   -1.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    3.8125   -2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    4.1672   -3.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.4815   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    2.3930   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.3591   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.3129   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.5795   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.1029    4.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -0.6196    4.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    0.0689    2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    1.5681    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.3245    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0347    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    1.3684    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.6633    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -1.5158    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.0823    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876   -0.7243   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.7671   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -2.3307   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -4.4164   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -3.4630   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -4.2707   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.1605   -2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -2.2977    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -4.8582   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -4.1015    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -6.1889    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -5.3833    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -5.2103    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -5.1721   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.0909    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -1.4437    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -1.1129    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -2.6900    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -0.7235    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    2.0015    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    2.4580    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197    1.2644    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    2.8689    3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    3.9801    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    5.5194   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    3.2212    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    4.8763    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    5.8152    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    3.2399   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    4.3730   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    3.1970   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    2.5985   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    1.4553   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.1915   -0.5828 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 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
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 25 23  1  6
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46  7  1  0
 22 17  1  0
 27 25  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  6
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  1
  8 59  1  0
 11 60  1  1
 12 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 17 65  1  1
 18 66  1  0
 18 67  1  0
 19 68  1  1
 20 69  1  0
 21 70  1  0
 21 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 31 77  1  1
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 45 91  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  N   UNK     0       5.167   0.320   3.987  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.927   0.491   2.774  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.337  -0.240   1.587  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.943   0.257   1.303  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.197   0.002   2.474  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.302  -0.412   0.113  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.127  -0.146  -1.096  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.636  -0.707  -2.332  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.381  -1.153  -2.692  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.822  -0.574  -3.703  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.535  -2.217  -2.099  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.013  -3.507  -2.723  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.810  -3.466  -4.085  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.126  -1.968  -2.333  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.980  -2.642  -1.821  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.905  -2.975  -2.610  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.207  -3.032  -0.386  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.434  -4.320  -0.088  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.398  -5.114   0.750  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.443  -4.713   2.062  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.672  -4.810  -0.018  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.613  -3.336  -0.131  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.655  -2.405  -0.029  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.684  -2.595  -0.777  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.740  -1.205   0.840  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.885  -0.929   1.959  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.186  -1.638   2.284  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.661  -0.271   0.263  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.513   1.066  -0.089  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.840   1.397  -1.295  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.018   2.173   0.767  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.890   2.212   2.030  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.446   3.239   2.837  0.00  0.00           O+0
HETATM   34  N   UNK     0      -4.155   3.447   0.088  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.306   4.028  -0.858  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.821   4.305  -2.003  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.870   4.383  -0.741  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.287   4.210   0.611  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.158   4.854   1.524  0.00  0.00           O+0
HETATM   40  N   UNK     0      -1.132   3.784  -1.827  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.239   3.813  -2.101  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.604   4.167  -3.283  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.365   3.482  -1.204  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.241   2.393  -1.800  0.00  0.00           C+0
HETATM   45  N   UNK     0       3.540   2.359  -1.163  0.00  0.00           N+0
HETATM   46  C   UNK     0       4.460   1.313  -1.269  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.671   1.579  -1.529  0.00  0.00           O+0
HETATM   48  H   UNK     0       4.472   1.103   4.104  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.759  -0.620   4.089  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.940   0.069   2.942  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.078   1.568   2.532  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.389  -1.325   1.708  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.983   0.035   0.713  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.022   1.368   1.162  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.475   0.663   2.600  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.390  -1.516   0.314  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.262  -0.082   0.065  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.088  -0.724  -0.904  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.392  -0.767  -3.093  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.636  -2.331  -1.008  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.726  -4.416  -2.209  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.142  -3.463  -2.606  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.272  -4.271  -4.343  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.068  -1.161  -2.982  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.822  -2.298   0.313  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.285  -4.858  -1.046  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.519  -4.101   0.432  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.172  -6.189   0.603  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.853  -5.383   2.647  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.504  -5.210   0.524  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.550  -5.172  -1.055  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.879   0.091   2.391  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.933  -1.444   2.199  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.023  -1.113   2.733  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.079  -2.690   2.551  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.619  -0.724   0.075  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.962   2.002   1.029  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.946   2.458   1.742  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.920   1.264   2.564  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.224   2.869   3.724  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.046   3.980   0.371  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.781   5.519  -0.935  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.989   3.221   0.923  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.372   4.876   0.662  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.155   5.815   1.242  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.761   3.240  -2.515  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.020   4.373  -1.104  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.077   3.197  -0.177  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.297   2.599  -2.886  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.665   1.455  -1.676  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.796   3.192  -0.583  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    1    3   50   51                                             
CONECT    3    2    4   52   53                                             
CONECT    4    3    5    6   54                                             
CONECT    5    4   55                                                       
CONECT    6    4    7   56   57                                             
CONECT    7    6    8   46   58                                             
CONECT    8    7    9   59                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   12   63                                                       
CONECT   14   11   15   64                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   65                                             
CONECT   18   17   19   66   67                                             
CONECT   19   18   20   21   68                                             
CONECT   20   19   69                                                       
CONECT   21   19   22   70   71                                             
CONECT   22   21   23   17                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28   27                                             
CONECT   26   25   27   72   73                                             
CONECT   27   26   25   74   75                                             
CONECT   28   25   29   76                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   32   80                                                       
CONECT   34   31   35   81                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40   82                                             
CONECT   38   37   39   83   84                                             
CONECT   39   38   85                                                       
CONECT   40   37   41   86                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   87   88                                             
CONECT   44   43   45   89   90                                             
CONECT   45   44   46   91                                                  
CONECT   46   45   47    7                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

RDKit          3D

91 93  0  0  0  0  0  0  0  0999 V2000
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    3.9429    0.2567    1.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1973    0.0024    2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.4117    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.1463   -1.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2394    3.8125   -2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    4.1672   -3.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.4815   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    2.3930   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.3591   -1.1627 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.3129   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.5795   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7590   -0.6196    4.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2619   -0.0823    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876   -0.7243   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.7671   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -2.3307   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -4.4164   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -3.4630   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -4.2707   -4.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -1.1605   -2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -2.2977    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -4.8582   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -4.1015    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -6.1889    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -5.3833    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -5.2103    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -5.1721   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.0909    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -1.4437    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9622    2.0015    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9888    3.2212    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7612    3.2399   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6653    1.4553   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 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
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 25 23  1  6
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 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
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 44 45  1  0
 45 46  1  0
 46 47  2  0
 46  7  1  0
 22 17  1  0
 27 25  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  6
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  1
  8 59  1  0
 11 60  1  1
 12 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 17 65  1  1
 18 66  1  0
 18 67  1  0
 19 68  1  1
 20 69  1  0
 21 70  1  0
 21 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 31 77  1  1
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 45 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄N₈O₁₂

Average Mass

672.6930 Da

Monoisotopic Mass

672.30787 Da

IUPAC Name

(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-[(2S)-4-amino-2-hydroxybutyl]-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-docosahydro-1'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

Traditional Name

(3'S,6'R,13'R,16'S,23'R,24'aS)-6'-[(2S)-4-amino-2-hydroxybutyl]-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-hexadecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

CAS Registry Number

Not Available

SMILES

NCC[C@H](O)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(CC2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)CCNC1=O

InChI Identifier

InChI=1S/C27H44N8O12/c28-5-1-13(39)7-15-21(42)29-6-2-20(41)30-16(10-36)22(43)32-18(12-38)24(45)34-27(3-4-27)26(47)35-9-14(40)8-19(35)25(46)33-17(11-37)23(44)31-15/h13-19,36-40H,1-12,28H2,(H,29,42)(H,30,41)(H,31,44)(H,32,43)(H,33,46)(H,34,45)/t13-,14+,15+,16+,17-,18-,19-/m0/s1

InChI Key

RBBMDAKGTMLVAP-LPJTWDLVSA-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
Metarhizium acridum	LOTUS Database	35616633
Metarhizium anisopliae	NPAtlas	18044842

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	-3.3	ALOGPS
logP	-9.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.18	ChemAxon
pKa (Strongest Basic)	9.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	322.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	156.58 m³·mol⁻¹	ChemAxon
Polarizability	64.99 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

NPA015502

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040280

Chemspider ID

23311321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762344

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Krasnoff SB, Keresztes I, Gillilan RE, Szebenyi DM, Donzelli BG, Churchill AC, Gibson DM: Serinocyclins A and B, cyclic heptapeptides from Metarhizium anisopliae. J Nat Prod. 2007 Dec;70(12):1919-24. doi: 10.1021/np070407i. Epub 2007 Nov 29. [PubMed:18044842 ]

Showing NP-Card for Serinocyclin A (NP0007431)

MOL for NP0007431 (Serinocyclin A)

3D MOL for NP0007431 (Serinocyclin A)

3D SDF for NP0007431 (Serinocyclin A)

3D-SDF for NP0007431 (Serinocyclin A)

PDB for NP0007431 (Serinocyclin A)

3D PDB for NP0007431 (Serinocyclin A)

SMILES for NP0007431 (Serinocyclin A)

INCHI for NP0007431 (Serinocyclin A)

Structure for NP0007431 (Serinocyclin A)

3D Structure for NP0007431 (Serinocyclin A)