NP-MRD: Showing NP-Card for RPI-856 C/D (NP0022640)

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Record Information

Version

2.0

Created at

2021-01-06 07:50:06 UTC

Updated at

2021-07-15 17:39:35 UTC

NP-MRD ID

NP0022640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

RPI-856 C/D

Provided By

NPAtlas

Description

RPI-856 C/D is found in Streptomyces. RPI-856 C/D was first documented in 1994 (PMID: 8040053). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-(3-{[(2S)-2-[(2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-2-(3,5-dihydroxyphenyl)-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-2-oxo-4-phenylbutanamido)-1-hydroxy-3-methylbutylidene]amino}-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108093D          

111112  0  0  0  0            999 V2000
   -2.9975    3.9965   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    3.8559    0.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9637    3.8288    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    2.8357    0.8334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0353    1.3938    0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2758    0.9326    1.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8139    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.1291   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    0.3375    0.8818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8514    0.4437   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    0.9171    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1079    1.2126    1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3288    1.1063   -0.1890 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4030    1.2407    0.8119 N   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3154    2.5195   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5809    2.7242   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1264    2.7309   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -1.1251    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -2.0279    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -3.4036    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -4.2905   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -3.8368    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -2.9238    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -3.3030    3.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -1.5497    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.6251    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.4417    2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.1184    0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -0.5729    1.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9624   -2.0722    1.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8963   -2.7282   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -3.2560   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -3.8737   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -3.9810   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -3.4489   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -2.8313   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -0.3442    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.2281   -0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.7637    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.2474    2.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -0.6113    0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854   -0.9249    0.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1738    0.1553    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    1.1635   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806    0.0845    0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3933    1.1870   -0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2079    0.6532   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1310   -0.5258   -1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0707    1.5240   -2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885    1.6683    0.7996 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1941    0.5394    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0324    2.8757    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143   -2.2386    0.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0367   -3.4438    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844   -2.2881   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    3.1870   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    4.0267   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    4.9553   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    4.8547    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    3.6342    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    2.9781    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    4.7344    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    3.0479    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    2.8365    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.3102   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    0.6713    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    0.8827    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283    0.1944   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5758    0.3315   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3002    0.8384    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1638    0.6024    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691    3.2509    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7744    3.8273   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4508    2.2817   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4505    2.2370   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687    1.8724   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969    2.9326   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3088    3.6006   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -1.7291   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376   -4.6473   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -4.8917    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -3.4954    4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -0.8989    3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.2552   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -0.1935    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -2.5814    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -2.1734    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -3.2311   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -4.2950   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -4.4544   -3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -3.5233   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.4362   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -0.1937   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -1.0344    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381   -0.7014    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074    1.9563   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7395    2.0566   -2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    1.9045    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407   -0.0911    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769   -0.1066    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752    0.9094    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819    3.5205    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829    3.5011   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9347    2.6154   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8543   -2.3303    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -3.2642    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -3.8675   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -4.2826    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8844   -2.6726   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -1.3237   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -3.0588   -1.8901 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 25 18  1  0  0  0  0
 36 31  1  0  0  0  0
  1 56  1  0  0  0  0
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  9 67  1  1  0  0  0
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 55110  1  0  0  0  0
 55111  1  0  0  0  0
M  END

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
   -2.9975    3.9965   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    3.8559    0.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9637    3.8288    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    2.8357    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    1.3938    0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2758    0.9326    1.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8139    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.1291   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    0.3375    0.8818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8514    0.4437   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    0.9171    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1079    1.2126    1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3288    1.1063   -0.1890 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4030    1.2407    0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3154    2.5195   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.5521   -1.1251    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -2.0279    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -3.4036    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -4.2905   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -3.8368    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -2.9238    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -3.3030    3.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -1.5497    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.6251    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.4417    2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.1184    0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -0.5729    1.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108093D          

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   10.3829    3.5011   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9347    2.6154   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8543   -2.3303    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3890   -3.8675   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -4.2826    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8844   -2.6726   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -1.3237   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -3.0588   -1.8901 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
  2  4  1  0  0  0  0
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 25 18  1  0  0  0  0
 36 31  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  1  0  0  0
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  3 62  1  0  0  0  0
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  5 65  1  6  0  0  0
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  9 67  1  1  0  0  0
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 54107  1  0  0  0  0
 54108  1  0  0  0  0
 55109  1  0  0  0  0
 55110  1  0  0  0  0
 55111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022640

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H56N6O10/c1-19(2)14-28(42-37(52)32(45-35(50)29(40)20(3)4)24-16-25(46)18-26(47)17-24)34(49)41-27(15-23-12-10-9-11-13-23)33(48)38(53)43-30(21(5)6)36(51)44-31(22(7)8)39(54)55/h9-13,16-22,27-32,46-47H,14-15,40H2,1-8H3,(H,41,49)(H,42,52)(H,43,53)(H,44,51)(H,45,50)(H,54,55)/t27-,28-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
VRJLRNCZYOXNGS-BHBQUVKGSA-N

> <FORMULA>
C39H56N6O10

> <MOLECULAR_WEIGHT>
768.909

> <EXACT_MASS>
768.405792027

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.5490772146984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-2-(3,5-dihydroxyphenyl)acetamido]-4-methylpentanamido]-2-oxo-4-phenylbutanamido]-3-methylbutanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
1.0963094616322457

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.153847340302047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4470956145039557

> <JCHEM_PKA_STRONGEST_BASIC>
8.160493921370541

> <JCHEM_POLAR_SURFACE_AREA>
266.34999999999997

> <JCHEM_REFRACTIVITY>
201.43550000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-2-(3,5-dihydroxyphenyl)acetamido]-4-methylpentanamido]-2-oxo-4-phenylbutanamido]-3-methylbutanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
   -2.9975    3.9965   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    3.8559    0.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9637    3.8288    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    2.8357    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    1.3938    0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2758    0.9326    1.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8139    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    1.1291   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    0.3375    0.8818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8514    0.4437   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    0.9171    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1079    1.2126    1.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3288    1.1063   -0.1890 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4030    1.2407    0.8119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3154    2.5195   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5809    2.7242   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1264    2.7309   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -1.1251    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -2.0279    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -3.4036    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -4.2905   -0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -3.8368    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -2.9238    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587   -3.3030    3.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -1.5497    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    0.6251    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.4417    2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.1184    0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -0.5729    1.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9624   -2.0722    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963   -2.7282   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -3.2560   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -3.8737   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -3.9810   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -3.4489   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -2.8313   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -0.3442    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.2281   -0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -0.7637    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.2474    2.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -0.6113    0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854   -0.9249    0.5402 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1738    0.1553    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    1.1635   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806    0.0845    0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3933    1.1870   -0.3201 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2079    0.6532   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1310   -0.5258   -1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0707    1.5240   -2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885    1.6683    0.7996 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1941    0.5394    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0324    2.8757    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143   -2.2386    0.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0367   -3.4438    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844   -2.2881   -1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    3.1870   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    4.0267   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    4.9553   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    4.8547    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    3.6342    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    2.9781    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    4.7344    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    3.0479    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    2.8365    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.3102   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    0.6713    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9022    0.8827    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283    0.1944   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5758    0.3315   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3002    0.8384    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1638    0.6024    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2691    3.2509    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7744    3.8273   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4508    2.2817   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4505    2.2370   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687    1.8724   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969    2.9326   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3088    3.6006   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -1.7291   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376   -4.6473   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -4.8917    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -3.4954    4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -0.8989    3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.2552   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -0.1935    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -2.5814    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -2.1734    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -3.2311   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -4.2950   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -4.4544   -3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -3.5233   -2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.4362   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -0.1937   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -1.0344    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381   -0.7014    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074    1.9563   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7395    2.0566   -2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    1.9045    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407   -0.0911    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769   -0.1066    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1752    0.9094    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819    3.5205    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3829    3.5011   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9347    2.6154   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8543   -2.3303    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -3.2642    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -3.8675   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464   -4.2826    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8844   -2.6726   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -1.3237   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -3.0588   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
  9 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 25 18  1  0
 36 31  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  1
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  6
  6 66  1  0
  9 67  1  1
 10 68  1  0
 13 69  1  6
 14 70  1  0
 14 71  1  0
 15 72  1  1
 16 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 17 78  1  0
 19 79  1  0
 21 80  1  0
 22 81  1  0
 24 82  1  0
 25 83  1  0
 28 84  1  0
 29 85  1  1
 30 86  1  0
 30 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 41 93  1  0
 42 94  1  1
 45 95  1  0
 46 96  1  6
 49 97  1  0
 50 98  1  1
 51 99  1  0
 51100  1  0
 51101  1  0
 52102  1  0
 52103  1  0
 52104  1  0
 53105  1  1
 54106  1  0
 54107  1  0
 54108  1  0
 55109  1  0
 55110  1  0
 55111  1  0
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      -2.998   3.997  -1.010  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.724   3.856   0.460  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.964   3.829   1.318  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.734   2.836   0.833  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.035   1.394   0.431  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.276   0.933   1.022  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.472   0.814   0.265  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.454   1.129  -0.951  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.702   0.338   0.882  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.851   0.444  -0.006  0.00  0.00           N+0
HETATM   11  C   UNK     0      -8.069   0.917   0.561  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.108   1.213   1.816  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.329   1.106  -0.189  0.00  0.00           C+0
HETATM   14  N   UNK     0     -10.403   1.241   0.812  0.00  0.00           N+0
HETATM   15  C   UNK     0      -9.315   2.519  -0.841  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.581   2.724  -1.603  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.126   2.731  -1.705  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.552  -1.125   1.145  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.686  -2.028   0.124  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.545  -3.404   0.370  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.689  -4.290  -0.684  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.271  -3.837   1.641  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.136  -2.924   2.666  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.859  -3.303   3.968  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.278  -1.550   2.418  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.931   0.625   1.046  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.028   0.442   2.299  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.178   0.118   0.318  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.226  -0.573   1.045  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.962  -2.072   1.079  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.896  -2.728  -0.209  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.019  -3.256  -0.788  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.942  -3.874  -2.021  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.763  -3.981  -2.700  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.388  -3.449  -2.124  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.300  -2.831  -0.887  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.477  -0.344   0.324  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.479   0.228  -0.831  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.756  -0.764   0.911  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.720  -1.247   2.071  0.00  0.00           O+0
HETATM   41  N   UNK     0       4.952  -0.611   0.170  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.285  -0.925   0.540  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.174   0.155   0.036  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.665   1.163  -0.567  0.00  0.00           O+0
HETATM   45  N   UNK     0       8.581   0.085   0.208  0.00  0.00           N+0
HETATM   46  C   UNK     0       9.393   1.187  -0.320  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.208   0.653  -1.462  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.131  -0.526  -1.817  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.071   1.524  -2.130  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.289   1.668   0.800  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.194   0.539   1.243  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.032   2.876   0.323  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.814  -2.239   0.009  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.037  -3.444   0.482  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.884  -2.288  -1.490  0.00  0.00           C+0
HETATM   56  H   UNK     0      -2.619   3.187  -1.642  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.125   4.027  -1.111  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.644   4.955  -1.430  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.232   4.855   0.737  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.878   3.634   0.735  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.858   2.978   2.043  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.043   4.734   1.956  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.739   3.048   0.380  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.619   2.837   1.932  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.981   1.310  -0.648  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.307   0.671   2.029  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.902   0.883   1.806  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.828   0.194  -1.022  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.576   0.332  -0.908  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.300   0.838   0.409  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.164   0.602   1.615  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.269   3.251   0.014  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.774   3.827  -1.683  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.451   2.282  -2.621  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.450   2.237  -1.082  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.969   1.872  -2.389  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.197   2.933  -1.108  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.309   3.601  -2.360  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.904  -1.729  -0.902  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.638  -4.647  -0.870  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.165  -4.892   1.820  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.652  -3.495   4.591  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.162  -0.899   3.271  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.205   0.255  -0.702  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.210  -0.194   2.085  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.756  -2.581   1.701  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.020  -2.173   1.694  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.007  -3.231  -0.340  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.833  -4.295  -2.487  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.644  -4.454  -3.672  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.346  -3.523  -2.653  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.227  -2.436  -0.482  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.837  -0.194  -0.808  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.350  -1.034   1.667  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.038  -0.701   0.685  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.707   1.956  -0.698  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.739   2.057  -2.953  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.602   1.905   1.645  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.441  -0.091   0.334  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.677  -0.107   1.968  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.175   0.909   1.592  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.282   3.521   1.208  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.383   3.501  -0.335  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.935   2.615  -0.252  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.854  -2.330   0.434  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.413  -3.264   1.363  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.389  -3.868  -0.313  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.746  -4.283   0.765  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.884  -2.673  -1.827  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.710  -1.324  -1.992  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.161  -3.059  -1.890  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3    4   59                                             
CONECT    3    2   60   61   62                                             
CONECT    4    2    5   63   64                                             
CONECT    5    4    6   26   65                                             
CONECT    6    5    7   66                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18   67                                             
CONECT   10    9   11   68                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   69                                             
CONECT   14   13   70   71                                                  
CONECT   15   13   16   17   72                                             
CONECT   16   15   73   74   75                                             
CONECT   17   15   76   77   78                                             
CONECT   18    9   19   25                                                  
CONECT   19   18   20   79                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   80                                                       
CONECT   22   20   23   81                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   82                                                       
CONECT   25   23   18   83                                                  
CONECT   26    5   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   84                                                  
CONECT   29   28   30   37   85                                             
CONECT   30   29   31   86   87                                             
CONECT   31   30   32   36                                                  
CONECT   32   31   33   88                                                  
CONECT   33   32   34   89                                                  
CONECT   34   33   35   90                                                  
CONECT   35   34   36   91                                                  
CONECT   36   35   31   92                                                  
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   93                                                  
CONECT   42   41   43   53   94                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   95                                                  
CONECT   46   45   47   50   96                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   97                                                       
CONECT   50   46   51   52   98                                             
CONECT   51   50   99  100  101                                             
CONECT   52   50  102  103  104                                             
CONECT   53   42   54   55  105                                             
CONECT   54   53  106  107  108                                             
CONECT   55   53  109  110  111                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   19                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   51                                                            
CONECT  101   51                                                            
CONECT  102   52                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   54                                                            
CONECT  107   54                                                            
CONECT  108   54                                                            
CONECT  109   55                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  224    0
END

RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
   -2.9975    3.9965   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    3.8559    0.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9637    3.8288    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    2.8357    0.8334 C   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
(2S)-2-{[(2S)-2-(3-{[(2S)-2-[(2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-2-(3,5-dihydroxyphenyl)-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-2-oxo-4-phenylbutanamido)-1-hydroxy-3-methylbutylidene]amino}-3-methylbutanoate	Generator
Valyl-adpaa-leucyl-aopba--valyl-valine	MeSH
RPI 856 D	MeSH
RPI-856 D	MeSH
RPI-856 C	MeSH
Valyl-(2-amino-2-(3,5-dihydroxyphenyl)-acetic acid)-leucyl-(3-amino-2-oxo-4-phenylbutyric acid)-valyl-valine	MeSH
Val-adpaa-leu-aopba-val-val	MeSH
RPI 856 C	MeSH

Chemical Formula

C₃₉H₅₆N₆O₁₀

Average Mass

768.9090 Da

Monoisotopic Mass

768.40579 Da

IUPAC Name

(2S)-2-[(2S)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-2-(3,5-dihydroxyphenyl)acetamido]-4-methylpentanamido]-2-oxo-4-phenylbutanamido]-3-methylbutanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-2-(3,5-dihydroxyphenyl)acetamido]-4-methylpentanamido]-2-oxo-4-phenylbutanamido]-3-methylbutanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)C(NC(=O)[C@@H](N)C(C)C)C1=CC(O)=CC(O)=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O

InChI Identifier

InChI=1S/C39H56N6O10/c1-19(2)14-28(42-37(52)32(45-35(50)29(40)20(3)4)24-16-25(46)18-26(47)17-24)34(49)41-27(15-23-12-10-9-11-13-23)33(48)38(53)43-30(21(5)6)36(51)44-31(22(7)8)39(54)55/h9-13,16-22,27-32,46-47H,14-15,40H2,1-8H3,(H,41,49)(H,42,52)(H,43,53)(H,44,51)(H,45,50)(H,54,55)/t27?,28-,29-,30-,31-,32?/m0/s1

InChI Key

VRJLRNCZYOXNGS-BHBQUVKGSA-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
Streptomyces	NPAtlas	8040053

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.49	ALOGPS
logP	1.1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	8.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	266.35 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	201.44 m³·mol⁻¹	ChemAxon
Polarizability	82.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016801

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

401230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

455665

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asano T, Matsuoka K, Hida T, Kobayashi M, Kitamura Y, Hayakawa T, Iinuma S, Kakinuma A, Kato K: Novel retrovirus protease inhibitors, RPI-856 A, B, C and D, produced by Streptomyces sp. AL-322. J Antibiot (Tokyo). 1994 May;47(5):557-65. doi: 10.7164/antibiotics.47.557. [PubMed:8040053 ]

Showing NP-Card for RPI-856 C/D (NP0022640)

MOL for NP0022640 (RPI-856 C/D)

3D MOL for NP0022640 (RPI-856 C/D)

3D SDF for NP0022640 (RPI-856 C/D)

3D-SDF for NP0022640 (RPI-856 C/D)

PDB for NP0022640 (RPI-856 C/D)

3D PDB for NP0022640 (RPI-856 C/D)

SMILES for NP0022640 (RPI-856 C/D)

INCHI for NP0022640 (RPI-856 C/D)

Structure for NP0022640 (RPI-856 C/D)

3D Structure for NP0022640 (RPI-856 C/D)