NP-MRD: Showing NP-Card for 20-hydroxyrifamycin S (NP0019172)

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Record Information

Version

2.0

Created at

2021-01-06 04:45:16 UTC

Updated at

2021-07-15 17:30:15 UTC

NP-MRD ID

NP0019172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-hydroxyrifamycin S

Provided By

NPAtlas

Description

20-hydroxyrifamycin S is found in Amycolatopsis mediterranei S699. Based on a literature review very few articles have been published on (7S,9Z,11S,12R,13S,14R,15R,16S,17R,18R,19Z,21Z)-2,15,17,18,23-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107443D          

 96 99  0  0  0  0            999 V2000
   -0.4839   -4.7601    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -3.9660   -0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.6376   -0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6959   -1.8398   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.2622   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -3.5451   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -4.0772    0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8217   -5.5166    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -3.8518    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4217    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -1.5446   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.0057   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.2162   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    0.7218   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.2646    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.6286    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.9696    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -3.1904    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -3.7056    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.0471    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.4761    3.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.5071    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.3724    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    3.8271    2.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    4.6525    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    5.7748    1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    4.3196   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    5.2558   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    3.1923   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    2.5431    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    3.2242    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    4.0525   -0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9043    5.3676    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    4.3819   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    3.3264   -0.4445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9210    4.2560   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    2.0750    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4650    2.3171    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.8444   -0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9513    1.0292   -1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.3916    0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1813   -0.6289    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.5313   -0.8908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8009   -2.4376   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -2.6945   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -3.7094   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -2.0583   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.1838   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8964   -3.3782   -2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    1.7407    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    2.3352    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -5.7974    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -4.7607    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -4.4253    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -2.5770    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.8885    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -1.5293   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -6.0865    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -5.9828   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -5.7248    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170   -1.5470   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -3.1016   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.7146   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.3601   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    1.7166    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    4.4535    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    5.1588   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    5.0148   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    6.2842   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    2.7319   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    1.4567    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    3.2217    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    5.1938    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    6.0247    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    5.9427    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    3.8826   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    3.0259   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    4.6328    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    1.9275    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    3.0007    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    2.7188    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    1.3728    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391    0.5556   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    1.2412   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.1096    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.3514    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -0.8660    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    0.3258    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.0930   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026   -4.5243   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -4.1433    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -3.2808   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.5432   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -3.0613   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -4.2282   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -3.7070   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  2  0  0  0  0
 48  3  1  0  0  0  0
 18  7  1  0  0  0  0
 17 10  1  0  0  0  0
 50 15  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  3 55  1  1  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 14 64  1  0  0  0  0
 22 65  1  0  0  0  0
 24 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  6  0  0  0
 36 78  1  0  0  0  0
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 38 80  1  0  0  0  0
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 48 93  1  6  0  0  0
 49 94  1  0  0  0  0
 49 95  1  0  0  0  0
 49 96  1  0  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   -0.4839   -4.7601    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -3.9660   -0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.6376   -0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6959   -1.8398   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.2622   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -3.5451   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -4.0772    0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8217   -5.5166    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -3.8518    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4217    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -1.5446   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.0057   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.2162   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    0.7218   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.2646    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.6286    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.9696    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -3.1904    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -3.7056    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.0471    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.4761    3.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.5071    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.3724    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    3.8271    2.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    4.6525    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    5.7748    1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1399    5.2558   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    3.1923   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    2.5431    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    3.2242    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    4.0525   -0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9043    5.3676    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    4.3819   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    3.3264   -0.4445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9210    4.2560   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    2.0750    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4650    2.3171    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.8444   -0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9513    1.0292   -1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.3916    0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1813   -0.6289    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.5313   -0.8908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8009   -2.4376   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -2.6945   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -3.7094   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -2.0583   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.1838   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107443D          

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 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  6  0  0  0
 36 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 39 83  1  6  0  0  0
 40 84  1  0  0  0  0
 41 85  1  1  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  6  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 46 92  1  0  0  0  0
 48 93  1  6  0  0  0
 49 94  1  0  0  0  0
 49 95  1  0  0  0  0
 49 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C(=O)C2=C2C(O[C@](O\C([H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](O[H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)N3[H])C([H])([H])[H])C([H])([H])[H])(C2=O)C([H])([H])[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO13/c1-16-11-10-13-36(7,47)33(44)20(5)28(41)18(3)31(50-21(6)39)17(2)24(48-9)12-14-49-37(8)34(45)27-25-23(40)15-22(38-35(16)46)30(43)26(25)29(42)19(4)32(27)51-37/h10-15,17-18,20,24,28,31,33,41-42,44,47H,1-9H3,(H,38,46)/b13-10-,14-12-,16-11-/t17-,18-,20+,24+,28+,31-,33-,36-,37+/m1/s1

> <INCHI_KEY>
JNENPBGVIMPKJY-DOKRCRSASA-N

> <FORMULA>
C37H45NO13

> <MOLECULAR_WEIGHT>
711.761

> <EXACT_MASS>
711.289090513

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.9006868795197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16S,17R,18R,19Z,21Z)-2,15,17,18-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.3849751213333326

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.391729563940082

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.832690237741866

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9987375991382885

> <JCHEM_POLAR_SURFACE_AREA>
215.21999999999994

> <JCHEM_REFRACTIVITY>
187.09120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16S,17R,18R,19Z,21Z)-2,15,17,18-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   -0.4839   -4.7601    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -3.9660   -0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.6376   -0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6959   -1.8398   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.2622   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -3.5451   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -4.0772    0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8217   -5.5166    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -3.8518    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4217    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -1.5446   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.0057   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.2162   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    0.7218   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.2646    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.6286    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.9696    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -3.1904    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -3.7056    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.0471    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.4761    3.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.5071    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.3724    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    3.8271    2.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    4.6525    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    5.7748    1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    4.3196   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    5.2558   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    3.1923   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    2.5431    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    3.2242    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    4.0525   -0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9043    5.3676    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    4.3819   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    3.3264   -0.4445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9210    4.2560   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    2.0750    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4650    2.3171    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.8444   -0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9513    1.0292   -1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.3916    0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1813   -0.6289    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.5313   -0.8908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8009   -2.4376   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -2.6945   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -3.7094   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -2.0583   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.1838   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8964   -3.3782   -2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    1.7407    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    2.3352    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5880   -4.7607    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9604   -2.5770    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.8885    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -1.5293   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -6.0865    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -5.9828   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -5.7248    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170   -1.5470   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -3.1016   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.7146   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.3601   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    1.7166    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    4.4535    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    5.1588   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    5.0148   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    6.2842   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    2.7319   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    1.4567    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    3.2217    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    5.1938    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    6.0247    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    5.9427    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    3.8826   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    3.0259   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    4.6328    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    1.9275    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    3.0007    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0680    1.3728    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5795   -0.1096    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.3514    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -0.8660    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    0.3258    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.0930   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026   -4.5243   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -4.1433    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -3.2808   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.5432   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -3.0613   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -4.2282   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -3.7070   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  6
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 48 49  1  0
 23 50  1  0
 50 51  2  0
 48  3  1  0
 18  7  1  0
 17 10  1  0
 50 15  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  1
  4 56  1  0
  5 57  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 22 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  6
 36 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  6
 40 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  6
 46 90  1  0
 46 91  1  0
 46 92  1  0
 48 93  1  6
 49 94  1  0
 49 95  1  0
 49 96  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      -0.484  -4.760   0.639  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.207  -3.966  -0.487  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.564  -2.638  -0.265  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.696  -1.840  -0.275  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.777  -2.262  -0.932  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.164  -3.545  -0.709  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.966  -4.077   0.311  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.822  -5.517   0.581  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.384  -3.852   0.045  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.465  -2.422   0.117  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.238  -1.545  -0.572  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.216  -2.006  -1.602  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.112  -0.216  -0.308  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.893   0.722  -0.999  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.204   0.265   0.657  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.409  -0.629   1.368  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.560  -1.970   1.079  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.966  -3.190   1.552  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.489  -3.706   2.592  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.535   0.047   2.301  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.654  -0.476   3.132  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.497   1.507   2.472  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.258   2.372   1.795  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.165   3.827   2.004  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.306   4.652   1.175  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.866   5.775   1.637  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.881   4.320  -0.179  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.140   5.256  -1.346  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.252   3.192  -0.491  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.253   2.543   0.334  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.765   3.224   0.834  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.621   4.053  -0.069  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.904   5.368   0.651  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.988   4.382  -1.249  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.889   3.326  -0.445  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.921   4.256  -0.333  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.150   2.075   0.351  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.465   2.317   1.109  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.360   0.844  -0.468  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.951   1.029  -1.806  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.642  -0.392   0.046  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.181  -0.629   1.428  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.770  -1.531  -0.891  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.801  -2.438  -0.589  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.939  -2.695  -1.275  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.932  -3.709  -0.790  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.124  -2.058  -2.317  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.495  -2.184  -1.331  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.896  -3.378  -2.206  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.161   1.741   0.835  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.032   2.335   0.017  0.00  0.00           O+0
HETATM   52  H   UNK     0      -0.187  -5.797   0.426  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.588  -4.761   0.839  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.057  -4.425   1.544  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.960  -2.577   0.759  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.684  -0.889   0.283  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.266  -1.529  -1.606  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.791  -6.087   0.621  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.269  -5.983  -0.284  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.303  -5.725   1.543  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.217  -1.547  -1.392  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.324  -3.102  -1.480  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.849  -1.715  -2.601  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.535   0.360  -1.685  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.686   1.717   3.254  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.680   4.454   2.753  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.460   5.159  -2.168  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.162   5.015  -1.725  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.119   6.284  -0.882  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.545   2.732  -1.443  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.327   1.457   0.563  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.034   3.222   1.906  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.301   5.194   1.658  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.557   6.025   0.046  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.935   5.943   0.729  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.340   3.883  -2.041  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.895   3.026  -1.533  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.936   4.633   0.583  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.307   1.928   1.020  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.137   3.001   0.510  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.265   2.719   2.116  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.068   1.373   1.172  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.439   0.556  -0.545  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.716   1.241  -2.397  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.579  -0.110   0.151  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.585  -1.351   2.020  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.267  -0.866   1.445  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.075   0.326   1.984  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.158  -1.093  -1.845  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.003  -4.524  -1.546  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.619  -4.143   0.172  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.927  -3.281  -0.665  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.902  -1.543  -2.019  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.607  -3.061  -2.996  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.230  -4.228  -1.616  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.966  -3.707  -2.756  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48   55                                             
CONECT    4    3    5   56                                                  
CONECT    5    4    6   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   18                                             
CONECT    8    7   58   59   60                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   61   62   63                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   64                                                       
CONECT   15   13   16   50                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19    7                                                  
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   65                                                  
CONECT   23   22   24   50                                                  
CONECT   24   23   25   66                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   67   68   69                                             
CONECT   29   27   30   70                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32   73   74   75                                             
CONECT   34   32   76                                                       
CONECT   35   32   36   37   77                                             
CONECT   36   35   78                                                       
CONECT   37   35   38   39   79                                             
CONECT   38   37   80   81   82                                             
CONECT   39   37   40   41   83                                             
CONECT   40   39   84                                                       
CONECT   41   39   42   43   85                                             
CONECT   42   41   86   87   88                                             
CONECT   43   41   44   48   89                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   90   91   92                                             
CONECT   47   45                                                            
CONECT   48   43   49    3   93                                             
CONECT   49   48   94   95   96                                             
CONECT   50   23   51   15                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
CONECT   93   48                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
CONECT   96   49                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  198    0
END

RDKit          3D

96 99  0  0  0  0  0  0  0  0999 V2000
   -0.4839   -4.7601    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -3.9660   -0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.6376   -0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6959   -1.8398   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.2622   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -3.5451   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -4.0772    0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8217   -5.5166    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -3.8518    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4217    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -1.5446   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.0057   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.2162   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    0.7218   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.2646    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.6286    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.9696    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -3.1904    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -3.7056    2.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.0471    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.4761    3.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.5071    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    2.3724    1.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    3.8271    2.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    4.6525    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    5.7748    1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    4.3196   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    5.2558   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    3.1923   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    2.5431    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    3.2242    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    4.0525   -0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9043    5.3676    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    4.3819   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    3.3264   -0.4445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9210    4.2560   -0.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    2.0750    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4650    2.3171    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.8444   -0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9513    1.0292   -1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.3916    0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1813   -0.6289    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.5313   -0.8908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8009   -2.4376   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -2.6945   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -3.7094   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -2.0583   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -2.1838   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8964   -3.3782   -2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    1.7407    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    2.3352    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -5.7974    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -4.7607    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -4.4253    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -2.5770    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.8885    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -1.5293   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -6.0865    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -5.9828   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -5.7248    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170   -1.5470   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -3.1016   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.7146   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5346    0.3601   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    1.7166    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    4.4535    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    5.1588   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    5.0148   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    6.2842   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    2.7319   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269    1.4567    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    3.2217    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    5.1938    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    6.0247    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    5.9427    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    3.8826   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    3.0259   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    4.6328    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    1.9275    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    3.0007    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    2.7188    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    1.3728    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391    0.5556   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    1.2412   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.1096    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.3514    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -0.8660    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    0.3258    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.0930   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026   -4.5243   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -4.1433    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -3.2808   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.5432   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -3.0613   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -4.2282   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -3.7070   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  6
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 48 49  1  0
 23 50  1  0
 50 51  2  0
 48  3  1  0
 18  7  1  0
 17 10  1  0
 50 15  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  1
  4 56  1  0
  5 57  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 22 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  6
 36 78  1  0
 37 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  6
 40 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  6
 46 90  1  0
 46 91  1  0
 46 92  1  0
 48 93  1  6
 49 94  1  0
 49 95  1  0
 49 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7S,9Z,11S,12R,13S,14R,15R,16S,17R,18R,19Z,21Z)-2,15,17,18,23-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1,.0,]triaconta-1(28),2,4,9,19,21,23,25-octaen-13-yl acetic acid	Generator

Chemical Formula

C₃₇H₄₅NO₁₃

Average Mass

711.7610 Da

Monoisotopic Mass

711.28909 Da

IUPAC Name

(7S,9Z,11S,12R,13S,14R,15R,16S,17R,18R,19Z,21Z)-2,15,17,18-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)\C(C)=C/C=C\[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC(=O)C4=C3C2=O

InChI Identifier

InChI=1S/C37H45NO13/c1-16-11-10-13-36(7,47)33(44)20(5)28(41)18(3)31(50-21(6)39)17(2)24(48-9)12-14-49-37(8)34(45)27-25-23(40)15-22(38-35(16)46)30(43)26(25)29(42)19(4)32(27)51-37/h10-15,17-18,20,24,28,31,33,41-42,44,47H,1-9H3,(H,38,46)/b13-10-,14-12-,16-11-/t17-,18-,20+,24+,28+,31-,33-,36-,37+/m1/s1

InChI Key

JNENPBGVIMPKJY-DOKRCRSASA-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
Amycolatopsis mediterranei S699	NPAtlas	30714736

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	2.55	ALOGPS
logP	2.38	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	187.09 m³·mol⁻¹	ChemAxon
Polarizability	71.9 Å³	ChemAxon
Number of Rings	4	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

NPA026728

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 20-hydroxyrifamycin S (NP0019172)

MOL for NP0019172 (20-hydroxyrifamycin S)

3D MOL for NP0019172 (20-hydroxyrifamycin S)

3D SDF for NP0019172 (20-hydroxyrifamycin S)

3D-SDF for NP0019172 (20-hydroxyrifamycin S)

PDB for NP0019172 (20-hydroxyrifamycin S)

3D PDB for NP0019172 (20-hydroxyrifamycin S)

SMILES for NP0019172 (20-hydroxyrifamycin S)

INCHI for NP0019172 (20-hydroxyrifamycin S)

Structure for NP0019172 (20-hydroxyrifamycin S)

3D Structure for NP0019172 (20-hydroxyrifamycin S)