NP-MRD: Showing NP-Card for Klebsidin (NP0016088)

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Record Information

Version

1.0

Created at

2021-01-06 01:09:56 UTC

Updated at

2021-07-15 17:21:44 UTC

NP-MRD ID

NP0016088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Klebsidin

Provided By

NPAtlas

Description

Klebsidin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Klebsidin is found in Klebsiella. It was first documented in 2017 (PMID: 28106375). Based on a literature review very few articles have been published on Klebsidin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107133D          

273279  0  0  0  0            999 V2000
   -8.8103   -3.0868    4.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4853   -3.7986    2.7707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0485   -3.4651    1.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4154   -4.5940    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9318   -2.2071    0.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6351   -2.2954   -0.5511 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9536   -2.2049   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2715   -1.9999   -2.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2287   -2.2914   -0.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9317   -3.4866   -0.6536 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2427   -3.7572    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0472   -4.7365   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7903   -5.8973   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8811   -1.0166   -0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1660   -0.5836   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4488   -0.3177   -1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3191   -0.3556    0.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.1713   -0.8989    1.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.3722   -1.7662    1.9738 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2391   -1.6041    0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.6042   -0.6924   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1053   -0.1612   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7299   -0.9321   -2.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9547    1.2477   -1.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.1426    2.0322   -1.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3099    2.6053   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4065    2.3801    0.4631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3223    3.4564    0.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.0238    4.5257    1.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.8629    5.3994    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0590    5.1002   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4379    6.5464    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3983    4.1123   -0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0042    4.1804   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3624    3.9865   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2118    4.4435    0.9884 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5237    3.1876    1.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8545    3.4579    2.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3181    5.5321    0.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0251    5.5200    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1024    6.0547    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5965    4.9560   -1.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1707    5.1889   -1.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2176    4.2141   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0197    4.5105   -0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6992    2.9307   -0.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9782    1.8624   -1.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1212    0.6033   -0.7330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7087    1.0408   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975    1.7909   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    0.5909   -2.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488    1.0903   -2.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9862    0.7215   -3.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7372   -0.6984   -3.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -1.2313   -3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -2.5490   -3.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -3.3538   -4.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -2.8348   -4.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523   -1.4968   -4.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    0.9660   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.1193   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    2.0473   -0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    2.3736    0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2779    2.4540    1.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7180    1.2148    2.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255    0.8644    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -0.3251    3.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -1.2173    3.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -0.8929    3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    0.2907    2.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    1.4063    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.1968    0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    1.9478    0.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    1.2384    0.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9229    1.9939   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6884    2.3000   -1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    1.7343   -2.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    3.0699   -2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.1305   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -0.2900   -1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -1.2494    0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -2.5951   -0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8984   -3.4440    0.9060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1020   -2.5943    2.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8878   -1.1715    1.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2323   -0.5038    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.4969    2.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337   -1.0692    0.7761 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -0.5532    0.6755 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1679    0.2166    1.7552 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3330   -0.3191    3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.5497    4.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -1.4360    3.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319   -1.3803   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582   -1.1149   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453   -2.6045    0.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8322   -3.4148   -0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1563   -2.7090   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0408   -3.1315   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -1.6047    0.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -0.8191    0.5950 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3251   -0.6799   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7304   -0.8260   -0.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4887   -0.6088   -1.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3329   -2.9896   -1.7644 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3937   -4.5569   -2.7203 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4255   -4.2911   -4.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6115    1.7443   -1.9095 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3550    3.1989   -1.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.9833    4.4648   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0107    5.2941   -0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2001    5.4376   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2877    4.6958   -2.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3133    1.2301   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7765    1.0557    0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7178    0.8951   -0.8575 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4275    0.3099    0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.1173   -0.8949    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

273279  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107133D          

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    7.4398   -3.6211   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9085   -4.4180    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095   -1.3003    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043    0.2505    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277   -1.0845    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9525    0.0624   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0984   -1.7906   -3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5780   -2.3088   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8213   -3.1814   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3789   -2.7324   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4436   -4.6335   -3.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0231   -4.8900   -5.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4301   -3.1963   -4.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7102    1.5969   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2577    1.4135   -2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6442    3.3133   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8045    3.6023   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5303    4.0979    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5535    5.7506    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9694    6.0541   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1775    1.0782   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9440    0.4708    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3865    0.0712   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3045    0.0020    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1250    2.0549    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8428    4.3746    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7683    6.4593   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2981    4.5361   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5833    2.2351   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4286   -1.8788    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6439   -3.7382    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1479   -3.7236   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7722   -6.2181    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2066   -0.5529    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0340    0.0336    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074   -1.1148    3.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6584   -1.7734    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   -3.0361    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471   -2.7835    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001   -3.2854    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0036    0.9783    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0016088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C93H129N23O27S/c1-8-49(5)77-91(141)103-56(28-29-70(121)97-42-71(122)102-65(46-117)87(137)109-63(40-74(125)126)81(131)99-44-73(124)115-31-16-22-66(115)89(139)113-78(50(6)9-2)92(142)114-77)82(132)106-59(34-51-18-12-10-13-19-51)84(134)107-60(35-52-20-14-11-15-21-52)85(135)111-64(39-69(95)120)93(143)116-32-17-23-67(116)88(138)110-62(38-68(94)119)80(130)98-43-72(123)112-76(48(3)4)90(140)104-57(30-33-144-7)83(133)108-61(37-54-41-96-47-101-54)86(136)105-58(79(129)100-45-75(127)128)36-53-24-26-55(118)27-25-53/h10-15,18-21,24-27,41,47-50,56-67,76-78,117-118H,8-9,16-17,22-23,28-40,42-46H2,1-7H3,(H2,94,119)(H2,95,120)(H,96,101)(H,97,121)(H,98,130)(H,99,131)(H,100,129)(H,102,122)(H,103,141)(H,104,140)(H,105,136)(H,106,132)(H,107,134)(H,108,133)(H,109,137)(H,110,138)(H,111,135)(H,112,123)(H,113,139)(H,114,142)(H,125,126)(H,127,128)/t49-,50+,56-,57+,58+,59+,60-,61-,62-,63-,64+,65+,66-,67-,76-,77+,78-/m0/s1

> <INCHI_KEY>
XNBIEFNBLNDRGW-UHFFFAOYSA-N

> <FORMULA>
C93H129N23O27S

> <MOLECULAR_WEIGHT>
2033.25

> <EXACT_MASS>
2031.91489716

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
273

> <JCHEM_AVERAGE_POLARIZABILITY>
208.0777822807774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-{[(3S,6R,9S,17R,20S,28aS)-3-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-20-(carboxymethyl)-17-(hydroxymethyl)-1,4,7,12,15,18,21,24-octaoxo-octacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)acetamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetic acid

> <JCHEM_LOGP>
-9.869543099435614

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.072964335651215

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4346772325047032

> <JCHEM_PKA_STRONGEST_BASIC>
6.535055473467935

> <JCHEM_POLAR_SURFACE_AREA>
765.2399999999999

> <JCHEM_REFRACTIVITY>
506.24930000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-{[(3S,6R,9S,17R,20S,28aS)-3-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-20-(carboxymethyl)-17-(hydroxymethyl)-1,4,7,12,15,18,21,24-octaoxo-icosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)acetamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

273279  0  0  0  0  0  0  0  0999 V2000
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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      -8.810  -3.087   4.022  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.485  -3.799   2.771  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.049  -3.465   1.481  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.415  -4.594   0.532  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.932  -2.207   0.752  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.635  -2.295  -0.551  0.00  0.00           N+0
HETATM    7  C   UNK     0     -10.954  -2.205  -0.874  0.00  0.00           C+0
HETATM    8  O   UNK     0     -11.271  -2.000  -2.120  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.229  -2.291  -0.060  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.932  -3.487  -0.654  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.243  -3.757   0.037  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.047  -4.737  -0.531  0.00  0.00           C+0
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HETATM   14  N   UNK     0     -12.881  -1.017  -0.256  0.00  0.00           N+0
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HETATM   24  C   UNK     0     -16.955   1.248  -1.813  0.00  0.00           C+0
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HETATM   27  O   UNK     0     -19.407   2.380   0.463  0.00  0.00           O+0
HETATM   28  C   UNK     0     -17.322   3.456   0.545  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.024   4.526   1.357  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.863   5.399   0.529  0.00  0.00           C+0
HETATM   31  O   UNK     0     -19.059   5.100  -0.671  0.00  0.00           O+0
HETATM   32  O   UNK     0     -19.438   6.546   1.042  0.00  0.00           O+0
HETATM   33  N   UNK     0     -16.398   4.112  -0.335  0.00  0.00           N+0
HETATM   34  C   UNK     0     -15.004   4.180  -0.221  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.362   3.986  -1.314  0.00  0.00           O+0
HETATM   36  C   UNK     0     -14.212   4.444   0.988  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.524   3.188   1.520  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.854   3.458   2.709  0.00  0.00           O+0
HETATM   39  N   UNK     0     -13.318   5.532   0.751  0.00  0.00           N+0
HETATM   40  C   UNK     0     -12.025   5.520   0.231  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.102   6.055   0.950  0.00  0.00           O+0
HETATM   42  C   UNK     0     -11.597   4.956  -1.068  0.00  0.00           C+0
HETATM   43  N   UNK     0     -10.171   5.189  -1.253  0.00  0.00           N+0
HETATM   44  C   UNK     0      -9.218   4.214  -0.780  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.020   4.511  -0.903  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.699   2.931  -0.180  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.978   1.862  -1.169  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.121   0.603  -0.733  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.709   1.041  -0.889  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.098   1.791  -0.116  0.00  0.00           O+0
HETATM   51  N   UNK     0      -6.952   0.591  -2.034  0.00  0.00           N+0
HETATM   52  C   UNK     0      -5.649   1.090  -2.279  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.986   0.722  -3.544  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.737  -0.698  -3.777  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.541  -1.231  -3.360  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.281  -2.549  -3.575  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.195  -3.354  -4.202  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.404  -2.835  -4.626  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.652  -1.497  -4.401  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.689   0.966  -1.079  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.662  -0.119  -0.462  0.00  0.00           O+0
HETATM   62  N   UNK     0      -3.909   2.047  -0.739  0.00  0.00           N+0
HETATM   63  C   UNK     0      -2.952   2.374   0.184  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.278   2.454   1.659  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.718   1.215   2.309  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.026   0.864   2.511  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.364  -0.325   3.104  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.386  -1.217   3.519  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.081  -0.893   3.332  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.746   0.291   2.744  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.758   1.406   0.141  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.973   0.197   0.097  0.00  0.00           O+0
HETATM   73  N   UNK     0      -0.459   1.948   0.163  0.00  0.00           N+0
HETATM   74  C   UNK     0       0.782   1.238   0.228  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.923   1.994  -0.337  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.688   2.300  -1.782  0.00  0.00           C+0
HETATM   77  N   UNK     0       2.508   1.734  -2.793  0.00  0.00           N+0
HETATM   78  O   UNK     0       0.749   3.070  -2.068  0.00  0.00           O+0
HETATM   79  C   UNK     0       0.701  -0.131  -0.390  0.00  0.00           C+0
HETATM   80  O   UNK     0       0.148  -0.290  -1.457  0.00  0.00           O+0
HETATM   81  N   UNK     0       1.288  -1.249   0.315  0.00  0.00           N+0
HETATM   82  C   UNK     0       1.299  -2.595  -0.183  0.00  0.00           C+0
HETATM   83  C   UNK     0       1.898  -3.444   0.906  0.00  0.00           C+0
HETATM   84  C   UNK     0       2.102  -2.594   2.100  0.00  0.00           C+0
HETATM   85  C   UNK     0       1.888  -1.172   1.619  0.00  0.00           C+0
HETATM   86  C   UNK     0       3.232  -0.504   1.605  0.00  0.00           C+0
HETATM   87  O   UNK     0       3.491   0.497   2.286  0.00  0.00           O+0
HETATM   88  N   UNK     0       4.234  -1.069   0.776  0.00  0.00           N+0
HETATM   89  C   UNK     0       5.559  -0.553   0.676  0.00  0.00           C+0
HETATM   90  C   UNK     0       6.168   0.217   1.755  0.00  0.00           C+0
HETATM   91  C   UNK     0       6.333  -0.319   3.090  0.00  0.00           C+0
HETATM   92  N   UNK     0       6.988   0.550   4.048  0.00  0.00           N+0
HETATM   93  O   UNK     0       5.969  -1.436   3.483  0.00  0.00           O+0
HETATM   94  C   UNK     0       6.432  -1.380  -0.160  0.00  0.00           C+0
HETATM   95  O   UNK     0       6.758  -1.115  -1.345  0.00  0.00           O+0
HETATM   96  N   UNK     0       6.945  -2.604   0.400  0.00  0.00           N+0
HETATM   97  C   UNK     0       7.832  -3.415  -0.403  0.00  0.00           C+0
HETATM   98  C   UNK     0       9.156  -2.709  -0.423  0.00  0.00           C+0
HETATM   99  O   UNK     0      10.041  -3.131  -1.166  0.00  0.00           O+0
HETATM  100  N   UNK     0       9.328  -1.605   0.434  0.00  0.00           N+0
HETATM  101  C   UNK     0      10.514  -0.819   0.595  0.00  0.00           C+0
HETATM  102  C   UNK     0      11.325  -0.680  -0.625  0.00  0.00           C+0
HETATM  103  O   UNK     0      10.756  -0.418  -1.712  0.00  0.00           O+0
HETATM  104  N   UNK     0      12.730  -0.826  -0.618  0.00  0.00           N+0
HETATM  105  C   UNK     0      13.489  -0.609  -1.860  0.00  0.00           C+0
HETATM  106  C   UNK     0      13.618  -1.938  -2.571  0.00  0.00           C+0
HETATM  107  C   UNK     0      14.333  -2.990  -1.764  0.00  0.00           C+0
HETATM  108  S   UNK     0      14.394  -4.557  -2.720  0.00  0.00           S+0
HETATM  109  C   UNK     0      15.425  -4.291  -4.209  0.00  0.00           C+0
HETATM  110  C   UNK     0      14.834  -0.041  -1.522  0.00  0.00           C+0
HETATM  111  O   UNK     0      15.459  -0.699  -0.638  0.00  0.00           O+0
HETATM  112  N   UNK     0      15.319   1.107  -2.130  0.00  0.00           N+0
HETATM  113  C   UNK     0      16.611   1.744  -1.910  0.00  0.00           C+0
HETATM  114  C   UNK     0      16.355   3.199  -1.791  0.00  0.00           C+0
HETATM  115  C   UNK     0      17.500   4.067  -1.549  0.00  0.00           C+0
HETATM  116  C   UNK     0      17.983   4.465  -0.285  0.00  0.00           C+0
HETATM  117  N   UNK     0      19.011   5.294  -0.480  0.00  0.00           N+0
HETATM  118  C   UNK     0      19.200   5.438  -1.795  0.00  0.00           C+0
HETATM  119  N   UNK     0      18.288   4.696  -2.439  0.00  0.00           N+0
HETATM  120  C   UNK     0      17.313   1.230  -0.710  0.00  0.00           C+0
HETATM  121  O   UNK     0      16.776   1.056   0.385  0.00  0.00           O+0
HETATM  122  N   UNK     0      18.718   0.895  -0.858  0.00  0.00           N+0
HETATM  123  C   UNK     0      19.427   0.310   0.262  0.00  0.00           C+0
HETATM  124  C   UNK     0      20.885   0.563   0.309  0.00  0.00           C+0
HETATM  125  C   UNK     0      21.297   1.969   0.396  0.00  0.00           C+0
HETATM  126  C   UNK     0      21.384   2.603   1.601  0.00  0.00           C+0
HETATM  127  C   UNK     0      21.785   3.899   1.723  0.00  0.00           C+0
HETATM  128  C   UNK     0      22.115   4.598   0.578  0.00  0.00           C+0
HETATM  129  O   UNK     0      22.517   5.906   0.715  0.00  0.00           O+0
HETATM  130  C   UNK     0      22.031   3.975  -0.622  0.00  0.00           C+0
HETATM  131  C   UNK     0      21.629   2.669  -0.754  0.00  0.00           C+0
HETATM  132  C   UNK     0      19.317  -1.205  -0.005  0.00  0.00           C+0
HETATM  133  O   UNK     0      18.681  -1.564  -1.020  0.00  0.00           O+0
HETATM  134  N   UNK     0      19.908  -2.145   0.860  0.00  0.00           N+0
HETATM  135  C   UNK     0      19.746  -3.558   0.523  0.00  0.00           C+0
HETATM  136  C   UNK     0      20.420  -4.391   1.517  0.00  0.00           C+0
HETATM  137  O   UNK     0      21.010  -3.934   2.493  0.00  0.00           O+0
HETATM  138  O   UNK     0      20.374  -5.786   1.322  0.00  0.00           O+0
HETATM  139  C   UNK     0      11.296  -1.180   1.812  0.00  0.00           C+0
HETATM  140  C   UNK     0      10.450  -0.985   3.076  0.00  0.00           C+0
HETATM  141  C   UNK     0      11.707  -2.633   1.826  0.00  0.00           C+0
HETATM  142  N   UNK     0      -9.436   0.287   0.597  0.00  0.00           N+0
HETATM  143  C   UNK     0      -9.117  -0.895   1.356  0.00  0.00           C+0
HETATM  144  O   UNK     0      -8.995  -0.767   2.607  0.00  0.00           O+0
HETATM  145  H   UNK     0      -8.029  -2.383   4.412  0.00  0.00           H+0
HETATM  146  H   UNK     0      -9.838  -2.686   4.106  0.00  0.00           H+0
HETATM  147  H   UNK     0      -8.821  -3.851   4.913  0.00  0.00           H+0
HETATM  148  H   UNK     0      -7.340  -3.984   2.712  0.00  0.00           H+0
HETATM  149  H   UNK     0      -8.802  -4.894   2.963  0.00  0.00           H+0
HETATM  150  H   UNK     0     -10.125  -3.784   1.462  0.00  0.00           H+0
HETATM  151  H   UNK     0      -8.673  -4.237  -0.474  0.00  0.00           H+0
HETATM  152  H   UNK     0      -7.344  -4.603   0.687  0.00  0.00           H+0
HETATM  153  H   UNK     0      -8.963  -5.526   0.693  0.00  0.00           H+0
HETATM  154  H   UNK     0      -7.794  -2.171   0.473  0.00  0.00           H+0
HETATM  155  H   UNK     0      -8.945  -2.464  -1.378  0.00  0.00           H+0
HETATM  156  H   UNK     0     -11.999  -2.472   1.007  0.00  0.00           H+0
HETATM  157  H   UNK     0     -13.032  -3.346  -1.758  0.00  0.00           H+0
HETATM  158  H   UNK     0     -14.525  -4.847  -0.066  0.00  0.00           H+0
HETATM  159  H   UNK     0     -14.123  -3.594   1.125  0.00  0.00           H+0
HETATM  160  H   UNK     0     -15.051  -3.110  -0.326  0.00  0.00           H+0
HETATM  161  H   UNK     0     -11.947  -4.955   0.575  0.00  0.00           H+0
HETATM  162  H   UNK     0     -11.043  -4.577  -0.933  0.00  0.00           H+0
HETATM  163  H   UNK     0     -13.637  -5.554  -1.777  0.00  0.00           H+0
HETATM  164  H   UNK     0     -12.107  -6.439  -1.865  0.00  0.00           H+0
HETATM  165  H   UNK     0     -13.175  -6.577  -0.375  0.00  0.00           H+0
HETATM  166  H   UNK     0     -12.118  -0.213  -0.168  0.00  0.00           H+0
HETATM  167  H   UNK     0     -15.381   0.792   0.517  0.00  0.00           H+0
HETATM  168  H   UNK     0     -14.204  -1.391   1.943  0.00  0.00           H+0
HETATM  169  H   UNK     0     -15.213  -0.085   2.537  0.00  0.00           H+0
HETATM  170  H   UNK     0     -16.981  -1.418   2.865  0.00  0.00           H+0
HETATM  171  H   UNK     0     -16.112  -2.842   2.152  0.00  0.00           H+0
HETATM  172  H   UNK     0     -18.284  -1.319   1.044  0.00  0.00           H+0
HETATM  173  H   UNK     0     -17.295  -2.606   0.258  0.00  0.00           H+0
HETATM  174  H   UNK     0     -16.856   1.242  -2.920  0.00  0.00           H+0
HETATM  175  H   UNK     0     -16.109   1.784  -1.397  0.00  0.00           H+0
HETATM  176  H   UNK     0     -18.907   2.176  -2.141  0.00  0.00           H+0
HETATM  177  H   UNK     0     -16.816   2.794   1.281  0.00  0.00           H+0
HETATM  178  H   UNK     0     -17.291   5.083   1.963  0.00  0.00           H+0
HETATM  179  H   UNK     0     -18.692   3.984   2.085  0.00  0.00           H+0
HETATM  180  H   UNK     0     -20.376   6.552   1.428  0.00  0.00           H+0
HETATM  181  H   UNK     0     -16.822   4.606  -1.177  0.00  0.00           H+0
HETATM  182  H   UNK     0     -14.936   4.713   1.793  0.00  0.00           H+0
HETATM  183  H   UNK     0     -14.320   2.434   1.826  0.00  0.00           H+0
HETATM  184  H   UNK     0     -12.935   2.655   0.764  0.00  0.00           H+0
HETATM  185  H   UNK     0     -11.986   2.947   2.648  0.00  0.00           H+0
HETATM  186  H   UNK     0     -13.709   6.505   1.031  0.00  0.00           H+0
HETATM  187  H   UNK     0     -12.143   5.397  -1.919  0.00  0.00           H+0
HETATM  188  H   UNK     0     -11.712   3.854  -1.144  0.00  0.00           H+0
HETATM  189  H   UNK     0      -9.861   6.053  -1.728  0.00  0.00           H+0
HETATM  190  H   UNK     0      -8.999   2.593   0.592  0.00  0.00           H+0
HETATM  191  H   UNK     0     -10.658   3.114   0.379  0.00  0.00           H+0
HETATM  192  H   UNK     0      -9.569   2.151  -2.163  0.00  0.00           H+0
HETATM  193  H   UNK     0     -11.005   1.485  -1.214  0.00  0.00           H+0
HETATM  194  H   UNK     0      -9.309  -0.113  -1.522  0.00  0.00           H+0
HETATM  195  H   UNK     0      -7.419  -0.106  -2.652  0.00  0.00           H+0
HETATM  196  H   UNK     0      -5.774   2.243  -2.272  0.00  0.00           H+0
HETATM  197  H   UNK     0      -3.991   1.264  -3.568  0.00  0.00           H+0
HETATM  198  H   UNK     0      -5.552   1.200  -4.380  0.00  0.00           H+0
HETATM  199  H   UNK     0      -2.784  -0.626  -2.858  0.00  0.00           H+0
HETATM  200  H   UNK     0      -2.347  -3.003  -3.255  0.00  0.00           H+0
HETATM  201  H   UNK     0      -3.989  -4.420  -4.373  0.00  0.00           H+0
HETATM  202  H   UNK     0      -6.133  -3.445  -5.115  0.00  0.00           H+0
HETATM  203  H   UNK     0      -6.615  -1.125  -4.743  0.00  0.00           H+0
HETATM  204  H   UNK     0      -4.134   2.919  -1.438  0.00  0.00           H+0
HETATM  205  H   UNK     0      -2.413   3.361  -0.088  0.00  0.00           H+0
HETATM  206  H   UNK     0      -2.423   2.864   2.232  0.00  0.00           H+0
HETATM  207  H   UNK     0      -4.093   3.221   1.797  0.00  0.00           H+0
HETATM  208  H   UNK     0      -5.814   1.545   2.213  0.00  0.00           H+0
HETATM  209  H   UNK     0      -6.377  -0.619   3.280  0.00  0.00           H+0
HETATM  210  H   UNK     0      -4.642  -2.159   3.997  0.00  0.00           H+0
HETATM  211  H   UNK     0      -2.318  -1.608   3.659  0.00  0.00           H+0
HETATM  212  H   UNK     0      -1.704   0.535   2.635  0.00  0.00           H+0
HETATM  213  H   UNK     0      -0.378   3.012   0.124  0.00  0.00           H+0
HETATM  214  H   UNK     0       0.994   0.983   1.315  0.00  0.00           H+0
HETATM  215  H   UNK     0       2.090   2.943   0.238  0.00  0.00           H+0
HETATM  216  H   UNK     0       2.856   1.437  -0.276  0.00  0.00           H+0
HETATM  217  H   UNK     0       2.451   1.951  -3.789  0.00  0.00           H+0
HETATM  218  H   UNK     0       3.240   1.031  -2.479  0.00  0.00           H+0
HETATM  219  H   UNK     0       1.909  -2.722  -1.105  0.00  0.00           H+0
HETATM  220  H   UNK     0       0.226  -2.882  -0.355  0.00  0.00           H+0
HETATM  221  H   UNK     0       1.215  -4.307   1.142  0.00  0.00           H+0
HETATM  222  H   UNK     0       2.857  -3.939   0.592  0.00  0.00           H+0
HETATM  223  H   UNK     0       3.175  -2.716   2.435  0.00  0.00           H+0
HETATM  224  H   UNK     0       1.414  -2.859   2.940  0.00  0.00           H+0
HETATM  225  H   UNK     0       1.230  -0.648   2.322  0.00  0.00           H+0
HETATM  226  H   UNK     0       3.984  -1.932   0.179  0.00  0.00           H+0
HETATM  227  H   UNK     0       5.318   0.374  -0.119  0.00  0.00           H+0
HETATM  228  H   UNK     0       5.602   1.217   1.879  0.00  0.00           H+0
HETATM  229  H   UNK     0       7.191   0.643   1.425  0.00  0.00           H+0
HETATM  230  H   UNK     0       6.617   0.657   4.994  0.00  0.00           H+0
HETATM  231  H   UNK     0       7.832   1.048   3.720  0.00  0.00           H+0
HETATM  232  H   UNK     0       6.666  -2.879   1.348  0.00  0.00           H+0
HETATM  233  H   UNK     0       7.440  -3.621  -1.411  0.00  0.00           H+0
HETATM  234  H   UNK     0       7.909  -4.418   0.106  0.00  0.00           H+0
HETATM  235  H   UNK     0       8.509  -1.300   1.054  0.00  0.00           H+0
HETATM  236  H   UNK     0      10.104   0.251   0.831  0.00  0.00           H+0
HETATM  237  H   UNK     0      13.228  -1.085   0.236  0.00  0.00           H+0
HETATM  238  H   UNK     0      12.953   0.062  -2.548  0.00  0.00           H+0
HETATM  239  H   UNK     0      14.098  -1.791  -3.554  0.00  0.00           H+0
HETATM  240  H   UNK     0      12.578  -2.309  -2.735  0.00  0.00           H+0
HETATM  241  H   UNK     0      13.821  -3.181  -0.802  0.00  0.00           H+0
HETATM  242  H   UNK     0      15.379  -2.732  -1.548  0.00  0.00           H+0
HETATM  243  H   UNK     0      16.444  -4.633  -3.976  0.00  0.00           H+0
HETATM  244  H   UNK     0      15.023  -4.890  -5.051  0.00  0.00           H+0
HETATM  245  H   UNK     0      15.430  -3.196  -4.411  0.00  0.00           H+0
HETATM  246  H   UNK     0      14.710   1.597  -2.843  0.00  0.00           H+0
HETATM  247  H   UNK     0      17.258   1.414  -2.767  0.00  0.00           H+0
HETATM  248  H   UNK     0      15.644   3.313  -0.899  0.00  0.00           H+0
HETATM  249  H   UNK     0      15.805   3.602  -2.698  0.00  0.00           H+0
HETATM  250  H   UNK     0      17.530   4.098   0.639  0.00  0.00           H+0
HETATM  251  H   UNK     0      19.553   5.751   0.261  0.00  0.00           H+0
HETATM  252  H   UNK     0      19.969   6.054  -2.241  0.00  0.00           H+0
HETATM  253  H   UNK     0      19.177   1.078  -1.734  0.00  0.00           H+0
HETATM  254  H   UNK     0      18.944   0.471   1.234  0.00  0.00           H+0
HETATM  255  H   UNK     0      21.387   0.071  -0.586  0.00  0.00           H+0
HETATM  256  H   UNK     0      21.305   0.002   1.190  0.00  0.00           H+0
HETATM  257  H   UNK     0      21.125   2.055   2.499  0.00  0.00           H+0
HETATM  258  H   UNK     0      21.843   4.375   2.708  0.00  0.00           H+0
HETATM  259  H   UNK     0      22.768   6.459  -0.100  0.00  0.00           H+0
HETATM  260  H   UNK     0      22.298   4.536  -1.531  0.00  0.00           H+0
HETATM  261  H   UNK     0      21.583   2.235  -1.749  0.00  0.00           H+0
HETATM  262  H   UNK     0      20.429  -1.879   1.704  0.00  0.00           H+0
HETATM  263  H   UNK     0      18.644  -3.738   0.484  0.00  0.00           H+0
HETATM  264  H   UNK     0      20.148  -3.724  -0.520  0.00  0.00           H+0
HETATM  265  H   UNK     0      20.772  -6.218   0.501  0.00  0.00           H+0
HETATM  266  H   UNK     0      12.207  -0.553   1.944  0.00  0.00           H+0
HETATM  267  H   UNK     0      10.034   0.034   3.008  0.00  0.00           H+0
HETATM  268  H   UNK     0      11.107  -1.115   3.936  0.00  0.00           H+0
HETATM  269  H   UNK     0       9.658  -1.773   3.072  0.00  0.00           H+0
HETATM  270  H   UNK     0      11.916  -3.036   0.828  0.00  0.00           H+0
HETATM  271  H   UNK     0      12.647  -2.784   2.420  0.00  0.00           H+0
HETATM  272  H   UNK     0      10.900  -3.285   2.276  0.00  0.00           H+0
HETATM  273  H   UNK     0     -10.004   0.978   1.175  0.00  0.00           H+0
CONECT    1    2  145  146  147                                             
CONECT    2    1    3  148  149                                             
CONECT    3    2    4    5  150                                             
CONECT    4    3  151  152  153                                             
CONECT    5    3    6  143  154                                             
CONECT    6    5    7  155                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14  156                                             
CONECT   10    9   11   12  157                                             
CONECT   11   10  158  159  160                                             
CONECT   12   10   13  161  162                                             
CONECT   13   12  163  164  165                                             
CONECT   14    9   15  166                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21  167                                             
CONECT   18   17   19  168  169                                             
CONECT   19   18   20  170  171                                             
CONECT   20   19   21  172  173                                             
CONECT   21   20   22   17                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25  174  175                                             
CONECT   25   24   26  176                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33  177                                             
CONECT   29   28   30  178  179                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30  180                                                       
CONECT   33   28   34  181                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39  182                                             
CONECT   37   36   38  183  184                                             
CONECT   38   37  185                                                       
CONECT   39   36   40  186                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  187  188                                             
CONECT   43   42   44  189                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  190  191                                             
CONECT   47   46   48  192  193                                             
CONECT   48   47   49  142  194                                             
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  195                                                  
CONECT   52   51   53   60  196                                             
CONECT   53   52   54  197  198                                             
CONECT   54   53   55   59                                                  
CONECT   55   54   56  199                                                  
CONECT   56   55   57  200                                                  
CONECT   57   56   58  201                                                  
CONECT   58   57   59  202                                                  
CONECT   59   58   54  203                                                  
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  204                                                  
CONECT   63   62   64   71  205                                             
CONECT   64   63   65  206  207                                             
CONECT   65   64   66   70                                                  
CONECT   66   65   67  208                                                  
CONECT   67   66   68  209                                                  
CONECT   68   67   69  210                                                  
CONECT   69   68   70  211                                                  
CONECT   70   69   65  212                                                  
CONECT   71   63   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74  213                                                  
CONECT   74   73   75   79  214                                             
CONECT   75   74   76  215  216                                             
CONECT   76   75   77   78                                                  
CONECT   77   76  217  218                                                  
CONECT   78   76                                                            
CONECT   79   74   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   85                                                  
CONECT   82   81   83  219  220                                             
CONECT   83   82   84  221  222                                             
CONECT   84   83   85  223  224                                             
CONECT   85   84   86   81  225                                             
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89  226                                                  
CONECT   89   88   90   94  227                                             
CONECT   90   89   91  228  229                                             
CONECT   91   90   92   93                                                  
CONECT   92   91  230  231                                                  
CONECT   93   91                                                            
CONECT   94   89   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   97  232                                                  
CONECT   97   96   98  233  234                                             
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  235                                                  
CONECT  101  100  102  139  236                                             
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102  105  237                                                  
CONECT  105  104  106  110  238                                             
CONECT  106  105  107  239  240                                             
CONECT  107  106  108  241  242                                             
CONECT  108  107  109                                                       
CONECT  109  108  243  244  245                                             
CONECT  110  105  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113  246                                                  
CONECT  113  112  114  120  247                                             
CONECT  114  113  115  248  249                                             
CONECT  115  114  116  119                                                  
CONECT  116  115  117  250                                                  
CONECT  117  116  118  251                                                  
CONECT  118  117  119  252                                                  
CONECT  119  118  115                                                       
CONECT  120  113  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120  123  253                                                  
CONECT  123  122  124  132  254                                             
CONECT  124  123  125  255  256                                             
CONECT  125  124  126  131                                                  
CONECT  126  125  127  257                                                  
CONECT  127  126  128  258                                                  
CONECT  128  127  129  130                                                  
CONECT  129  128  259                                                       
CONECT  130  128  131  260                                                  
CONECT  131  130  125  261                                                  
CONECT  132  123  133  134                                                  
CONECT  133  132                                                            
CONECT  134  132  135  262                                                  
CONECT  135  134  136  263  264                                             
CONECT  136  135  137  138                                                  
CONECT  137  136                                                            
CONECT  138  136  265                                                       
CONECT  139  101  140  141  266                                             
CONECT  140  139  267  268  269                                             
CONECT  141  139  270  271  272                                             
CONECT  142   48  143  273                                                  
CONECT  143  142  144    5                                                  
CONECT  144  143                                                            
CONECT  145    1                                                            
CONECT  146    1                                                            
CONECT  147    1                                                            
CONECT  148    2                                                            
CONECT  149    2                                                            
CONECT  150    3                                                            
CONECT  151    4                                                            
CONECT  152    4                                                            
CONECT  153    4                                                            
CONECT  154    5                                                            
CONECT  155    6                                                            
CONECT  156    9                                                            
CONECT  157   10                                                            
CONECT  158   11                                                            
CONECT  159   11                                                            
CONECT  160   11                                                            
CONECT  161   12                                                            
CONECT  162   12                                                            
CONECT  163   13                                                            
CONECT  164   13                                                            
CONECT  165   13                                                            
CONECT  166   14                                                            
CONECT  167   17                                                            
CONECT  168   18                                                            
CONECT  169   18                                                            
CONECT  170   19                                                            
CONECT  171   19                                                            
CONECT  172   20                                                            
CONECT  173   20                                                            
CONECT  174   24                                                            
CONECT  175   24                                                            
CONECT  176   25                                                            
CONECT  177   28                                                            
CONECT  178   29                                                            
CONECT  179   29                                                            
CONECT  180   32                                                            
CONECT  181   33                                                            
CONECT  182   36                                                            
CONECT  183   37                                                            
CONECT  184   37                                                            
CONECT  185   38                                                            
CONECT  186   39                                                            
CONECT  187   42                                                            
CONECT  188   42                                                            
CONECT  189   43                                                            
CONECT  190   46                                                            
CONECT  191   46                                                            
CONECT  192   47                                                            
CONECT  193   47                                                            
CONECT  194   48                                                            
CONECT  195   51                                                            
CONECT  196   52                                                            
CONECT  197   53                                                            
CONECT  198   53                                                            
CONECT  199   55                                                            
CONECT  200   56                                                            
CONECT  201   57                                                            
CONECT  202   58                                                            
CONECT  203   59                                                            
CONECT  204   62                                                            
CONECT  205   63                                                            
CONECT  206   64                                                            
CONECT  207   64                                                            
CONECT  208   66                                                            
CONECT  209   67                                                            
CONECT  210   68                                                            
CONECT  211   69                                                            
CONECT  212   70                                                            
CONECT  213   73                                                            
CONECT  214   74                                                            
CONECT  215   75                                                            
CONECT  216   75                                                            
CONECT  217   77                                                            
CONECT  218   77                                                            
CONECT  219   82                                                            
CONECT  220   82                                                            
CONECT  221   83                                                            
CONECT  222   83                                                            
CONECT  223   84                                                            
CONECT  224   84                                                            
CONECT  225   85                                                            
CONECT  226   88                                                            
CONECT  227   89                                                            
CONECT  228   90                                                            
CONECT  229   90                                                            
CONECT  230   92                                                            
CONECT  231   92                                                            
CONECT  232   96                                                            
CONECT  233   97                                                            
CONECT  234   97                                                            
CONECT  235  100                                                            
CONECT  236  101                                                            
CONECT  237  104                                                            
CONECT  238  105                                                            
CONECT  239  106                                                            
CONECT  240  106                                                            
CONECT  241  107                                                            
CONECT  242  107                                                            
CONECT  243  109                                                            
CONECT  244  109                                                            
CONECT  245  109                                                            
CONECT  246  112                                                            
CONECT  247  113                                                            
CONECT  248  114                                                            
CONECT  249  114                                                            
CONECT  250  116                                                            
CONECT  251  117                                                            
CONECT  252  118                                                            
CONECT  253  122                                                            
CONECT  254  123                                                            
CONECT  255  124                                                            
CONECT  256  124                                                            
CONECT  257  126                                                            
CONECT  258  127                                                            
CONECT  259  129                                                            
CONECT  260  130                                                            
CONECT  261  131                                                            
CONECT  262  134                                                            
CONECT  263  135                                                            
CONECT  264  135                                                            
CONECT  265  138                                                            
CONECT  266  139                                                            
CONECT  267  140                                                            
CONECT  268  140                                                            
CONECT  269  140                                                            
CONECT  270  141                                                            
CONECT  271  141                                                            
CONECT  272  141                                                            
CONECT  273  142                                                            
MASTER        0    0    0    0    0    0    0    0  273    0  558    0
END

RDKit          3D

273279  0  0  0  0  0  0  0  0999 V2000
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   -8.4853   -3.7986    2.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0485   -3.4651    1.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4154   -4.5940    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9318   -2.2071    0.7524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6351   -2.2954   -0.5511 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9536   -2.2049   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8811   -1.0166   -0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.0590    5.1002   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.3983    4.1123   -0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0042    4.1804   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3624    3.9865   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5237    3.1876    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8545    3.4579    2.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3181    5.5321    0.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0251    5.5200    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1024    6.0547    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5965    4.9560   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1707    5.1889   -1.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2176    4.2141   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0197    4.5105   -0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6992    2.9307   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    1.8624   -1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1212    0.6033   -0.7330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7087    1.0408   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975    1.7909   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515    0.5909   -2.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488    1.0903   -2.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9862    0.7215   -3.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -0.6984   -3.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -1.2313   -3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -2.5490   -3.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -3.3538   -4.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -2.8348   -4.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523   -1.4968   -4.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    0.9660   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.1193   -0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    2.0473   -0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    2.3736    0.1842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2779    2.4540    1.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    1.2148    2.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255    0.8644    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -0.3251    3.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -1.2173    3.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1250    2.0549    2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8428    4.3746    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7683    6.4593   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2981    4.5361   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5833    2.2351   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4286   -1.8788    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6439   -3.7382    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6584   -1.7734    3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   -3.0361    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9001   -3.2854    2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0036    0.9783    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[2-({2-[(2-{[2-({2-[(2-{[(1-{2-[(2-{[2-({[3,6-bis(butan-2-yl)-20-(carboxymethyl)-1,4,7,12,15,18,21-heptahydroxy-17-(hydroxymethyl)-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28ah-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetate	Generator
2-{[2-({2-[(2-{[2-({2-[(2-{[(1-{2-[(2-{[2-({[3,6-bis(butan-2-yl)-20-(carboxymethyl)-1,4,7,12,15,18,21-heptahydroxy-17-(hydroxymethyl)-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28ah-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetate	Generator
2-{[2-({2-[(2-{[2-({2-[(2-{[(1-{2-[(2-{[2-({[3,6-bis(butan-2-yl)-20-(carboxymethyl)-1,4,7,12,15,18,21-heptahydroxy-17-(hydroxymethyl)-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28ah-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid	Generator

Chemical Formula

C₉₃H₁₂₉N₂₃O₂₇S

Average Mass

2033.2500 Da

Monoisotopic Mass

2031.91490 Da

IUPAC Name

2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-{[(3S,6R,9S,17R,20S,28aS)-3-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-20-(carboxymethyl)-17-(hydroxymethyl)-1,4,7,12,15,18,21,24-octaoxo-octacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)acetamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetic acid

Traditional Name

[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-{[(3S,6R,9S,17R,20S,28aS)-3-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-20-(carboxymethyl)-17-(hydroxymethyl)-1,4,7,12,15,18,21,24-octaoxo-icosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido)acetamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-4-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)CNC(=O)CCC(NC(=O)C(NC1=O)C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C93H129N23O27S/c1-8-49(5)77-91(141)103-56(28-29-70(121)97-42-71(122)102-65(46-117)87(137)109-63(40-74(125)126)81(131)99-44-73(124)115-31-16-22-66(115)89(139)113-78(50(6)9-2)92(142)114-77)82(132)106-59(34-51-18-12-10-13-19-51)84(134)107-60(35-52-20-14-11-15-21-52)85(135)111-64(39-69(95)120)93(143)116-32-17-23-67(116)88(138)110-62(38-68(94)119)80(130)98-43-72(123)112-76(48(3)4)90(140)104-57(30-33-144-7)83(133)108-61(37-54-41-96-47-101-54)86(136)105-58(79(129)100-45-75(127)128)36-53-24-26-55(118)27-25-53/h10-15,18-21,24-27,41,47-50,56-67,76-78,117-118H,8-9,16-17,22-23,28-40,42-46H2,1-7H3,(H2,94,119)(H2,95,120)(H,96,101)(H,97,121)(H,98,130)(H,99,131)(H,100,129)(H,102,122)(H,103,141)(H,104,140)(H,105,136)(H,106,132)(H,107,134)(H,108,133)(H,109,137)(H,110,138)(H,111,135)(H,112,123)(H,113,139)(H,114,142)(H,125,126)(H,127,128)

InChI Key

XNBIEFNBLNDRGW-UHFFFAOYSA-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
Klebsiella	NPAtlas	28106375

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
Imidazolyl carboxylic acid derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Imidazole
Azole
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-9.9	ChemAxon
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	765.24 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	506.25 m³·mol⁻¹	ChemAxon
Polarizability	208.08 Å³	ChemAxon
Number of Rings	7	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

NPA028370

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Metelev M, Arseniev A, Bushin LB, Kuznedelov K, Artamonova TO, Kondratenko R, Khodorkovskii M, Seyedsayamdost MR, Severinov K: Acinetodin and Klebsidin, RNA Polymerase Targeting Lasso Peptides Produced by Human Isolates of Acinetobacter gyllenbergii and Klebsiella pneumoniae. ACS Chem Biol. 2017 Mar 17;12(3):814-824. doi: 10.1021/acschembio.6b01154. Epub 2017 Feb 3. [PubMed:28106375 ]

Showing NP-Card for Klebsidin (NP0016088)

MOL for NP0016088 (Klebsidin)

3D MOL for NP0016088 (Klebsidin)

3D SDF for NP0016088 (Klebsidin)

3D-SDF for NP0016088 (Klebsidin)

PDB for NP0016088 (Klebsidin)

3D PDB for NP0016088 (Klebsidin)

SMILES for NP0016088 (Klebsidin)

INCHI for NP0016088 (Klebsidin)

Structure for NP0016088 (Klebsidin)

3D Structure for NP0016088 (Klebsidin)