NP-MRD: Showing NP-Card for MS-282a (NP0022553)

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Record Information

Version

2.0

Created at

2021-01-06 07:43:29 UTC

Updated at

2021-07-15 17:39:21 UTC

NP-MRD ID

NP0022553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MS-282a

Provided By

NPAtlas

Description

MS-282a is found in Streptomyces, Streptomyces tauricus and Streptomyces tauricus ATCC 27470. MS-282a was first documented in 1994 (PMID: 7928670). Based on a literature review very few articles have been published on 5-(1-{5-[2-(dimethylamino)heptyl]oxolan-2-yl}ethyl)-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1⁷,¹⁰]Icosane-3,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

110113  0  0  0  0            999 V2000
   -9.7172    0.7719    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    2.0323    0.9052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7077    2.1652    1.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9535    2.1204   -0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9279    0.8640   -1.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3045   -0.3091   -0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8651   -0.0549    0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9202    0.2971   -1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6668   -0.5792   -2.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1768   -0.8604   -2.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6696    0.0978   -1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6763   -0.6447   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3708   -1.7783    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.3773    0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5145    1.3330   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    1.7486   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.2356   -1.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    2.9020    0.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4891    3.4021    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    2.5547    0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5625    3.7562    1.0788 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9752    3.2353    0.9037 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7270    1.8441    0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8391    1.2730   -0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4407   -0.1367   -0.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5373   -0.7131   -1.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8640   -0.7728   -0.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6703   -1.6498    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -0.0927   -1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -1.1852   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -1.3870   -3.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -2.1818   -0.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2638   -3.2721   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -1.5543    0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6601   -2.3804    1.5349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272   -1.6823    2.4175 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5174   -1.4460    1.3797 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0984   -1.4607    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -0.1333    1.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2280   -0.1771    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.9927   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.5900   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800   -1.5650   -1.0419 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7605   -1.9760   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -2.5723   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6739    0.4647    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840   -0.1128    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0875    0.8880   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5884    2.9288    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6282    2.1476    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4942    3.1420    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3631    1.3931    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    2.9314   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    2.3699   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015    1.1074   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9071    0.6610   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -0.4492    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.8023    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -0.9225    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    1.3050   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.5260   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -0.0672   -3.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.6672   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.9357   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    0.9561   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.0351   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -1.6804    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -2.7813    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.7806    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    0.8059    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    3.7696   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    4.5091    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.9307    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    3.1240    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    1.8161    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    3.9556    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    4.6107    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    3.8641    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017    3.2304    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5799    1.1871    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621    1.8738   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    1.1717    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -0.7845    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702    0.0008   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -1.7000   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6094   -1.2494   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224    0.2305   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -2.2442    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -2.3989    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3658   -0.9988    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805   -2.6769   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -3.9482   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -2.8479   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -3.8260   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.5813    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -2.2784    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308   -3.4157    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.6993    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.3127    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -2.3289    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    0.5914    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.5447    3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.1583    3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -1.2034    3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2409   -1.2734   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3201   -2.2214   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646   -2.9438   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -2.6933   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -3.5636   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -2.3517    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 23 41  1  0  0  0  0
 11 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42  8  1  0  0  0  0
 39 14  1  0  0  0  0
 41 20  1  0  0  0  0
 38 34  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  1  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 60  1  6  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 11 65  1  6  0  0  0
 12 66  1  6  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  1  0  0  0
 18 71  1  6  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 19 74  1  0  0  0  0
 20 75  1  1  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 22 78  1  0  0  0  0
 22 79  1  0  0  0  0
 23 80  1  1  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  1  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 28 88  1  0  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 32 91  1  1  0  0  0
 33 92  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 34 95  1  1  0  0  0
 35 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  0  0  0  0
 36 99  1  0  0  0  0
 37100  1  6  0  0  0
 39101  1  1  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -9.7172    0.7719    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    2.0323    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7077    2.1652    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535    2.1204   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279    0.8640   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -0.3091   -0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8651   -0.0549    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.2971   -1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6668   -0.5792   -2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.8604   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.0978   -1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6763   -0.6447   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3708   -1.7783    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.3773    0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5145    1.3330   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    1.7486   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.2356   -1.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    2.9020    0.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4891    3.4021    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    2.5547    0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5625    3.7562    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    3.2353    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270    1.8441    0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8391    1.2730   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -0.1367   -0.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5373   -0.7131   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640   -0.7728   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6703   -1.6498    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -0.0927   -1.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -1.1852   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108083D          

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   -6.2562   -3.5636   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -2.3517    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 46  1  0  0  0  0
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 45109  1  0  0  0  0
 45110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022553

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H65NO7/c1-9-11-12-14-27(38(7)8)21-29-15-17-31(41-29)23(3)35-24(4)32-19-20-34(44-32)26(6)36(39)43-28(13-10-2)22-30-16-18-33(42-30)25(5)37(40)45-35/h23-35H,9-22H2,1-8H3/t23-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
XYDPOPJRWPLBNE-UHFFFAOYSA-N

> <FORMULA>
C37H65NO7

> <MOLECULAR_WEIGHT>
635.927

> <EXACT_MASS>
635.476103437

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
74.97808531577307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,10S,11R,14S,16R)-5-[(1S)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)heptyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
7.1761882193333335

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.000500137209833

> <JCHEM_POLAR_SURFACE_AREA>
83.53

> <JCHEM_REFRACTIVITY>
176.30319999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,10S,11R,14S,16R)-5-[(1S)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)heptyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -9.7172    0.7719    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    2.0323    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7077    2.1652    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535    2.1204   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279    0.8640   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -0.3091   -0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8651   -0.0549    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.2971   -1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6668   -0.5792   -2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.8604   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.0978   -1.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6763   -0.6447   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3708   -1.7783    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.3773    0.6806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5145    1.3330   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    1.7486   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.2356   -1.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    2.9020    0.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4891    3.4021    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    2.5547    0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5625    3.7562    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    3.2353    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270    1.8441    0.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8391    1.2730   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -0.1367   -0.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5373   -0.7131   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640   -0.7728   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6703   -1.6498    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1071   -1.3870   -3.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2638   -3.2721   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -1.5543    0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6601   -2.3804    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -1.6823    2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -1.4460    1.3797 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0984   -1.4607    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -0.1333    1.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2280   -0.1771    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    1.9927   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.5900   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800   -1.5650   -1.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605   -1.9760   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779   -2.5723   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6739    0.4647    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840   -0.1128    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0875    0.8880   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3631    1.3931    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    2.9314   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    2.3699   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015    1.1074   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9071    0.6610   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -0.4492    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.8023    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -0.9225    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    1.3050   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -1.5260   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -0.0672   -3.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.6672   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.9357   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    0.9561   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.0351   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -1.6804    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -2.7813    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -1.7806    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    0.8059    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    3.7696   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    4.5091    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.9307    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    3.1240    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    1.8161    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    3.9556    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436    4.6107    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5017    3.2304    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7172    1.1717    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -0.7845    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5910   -2.2442    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3658   -0.9988    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805   -2.6769   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757   -3.9482   -2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -2.8479   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -3.8260   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -0.5813    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -2.2784    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308   -3.4157    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.6993    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -2.3127    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -2.3289    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    0.5914    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.5447    3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    0.1583    3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -1.2034    3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2409   -1.2734   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3201   -2.2214   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646   -2.9438   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -2.6933   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -3.5636   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -2.3517    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 23 41  1  0
 11 42  1  0
  6 43  1  0
 43 44  1  0
 43 45  1  0
 42  8  1  0
 39 14  1  0
 41 20  1  0
 38 34  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  1
  7 58  1  0
  7 59  1  0
  8 60  1  6
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  6
 12 66  1  6
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  1
 18 71  1  6
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  1
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  1
 24 81  1  0
 24 82  1  0
 25 83  1  1
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 28 90  1  0
 32 91  1  1
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  1
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  6
 39101  1  1
 40102  1  0
 40103  1  0
 40104  1  0
 44105  1  0
 44106  1  0
 44107  1  0
 45108  1  0
 45109  1  0
 45110  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      -9.717   0.772   0.326  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.183   2.032   0.905  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.708   2.165   1.028  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.954   2.120  -0.232  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.928   0.864  -1.036  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.305  -0.309  -0.349  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.865  -0.055   0.030  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.920   0.297  -1.032  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.667  -0.579  -2.167  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.177  -0.860  -2.147  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.670   0.098  -1.127  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.676  -0.645  -0.246  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.371  -1.778   0.392  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.093   0.377   0.681  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.515   1.333  -0.118  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.718   1.749  -0.462  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.446   1.236  -1.389  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.365   2.902   0.223  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.489   3.402   1.342  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.743   2.555   0.696  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.563   3.756   1.079  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.975   3.235   0.904  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.727   1.844   0.403  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.839   1.273  -0.413  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.441  -0.137  -0.801  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.537  -0.713  -1.650  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.864  -0.773  -0.940  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.670  -1.650   0.286  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.269  -0.093  -1.626  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.517  -1.185  -1.948  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.107  -1.387  -3.120  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.154  -2.182  -0.909  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.264  -3.272  -1.454  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.454  -1.554   0.256  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.660  -2.380   1.535  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.627  -1.682   2.418  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.517  -1.446   1.380  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.098  -1.461   0.150  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.831  -0.133   1.713  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.228  -0.177   3.107  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.537   1.993  -0.304  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.701   0.590  -0.405  0.00  0.00           O+0
HETATM   43  N   UNK     0      -6.380  -1.565  -1.042  0.00  0.00           N+0
HETATM   44  C   UNK     0      -7.761  -1.976  -1.290  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.778  -2.572  -0.143  0.00  0.00           C+0
HETATM   46  H   UNK     0     -10.674   0.465   0.896  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.084  -0.113   0.438  0.00  0.00           H+0
HETATM   48  H   UNK     0     -10.088   0.888  -0.722  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.588   2.929   0.317  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.628   2.148   1.956  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.494   3.142   1.579  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.363   1.393   1.774  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.275   2.931  -0.950  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.856   2.370  -0.040  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.202   1.107  -1.894  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.907   0.661  -1.471  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.821  -0.449   0.622  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.882   0.802   0.766  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.571  -0.923   0.676  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.242   1.305  -1.445  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.173  -1.526  -2.265  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.825  -0.067  -3.179  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.674  -0.667  -3.111  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.963  -1.936  -1.905  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.130   0.956  -1.624  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.094  -1.035  -0.952  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.438  -1.680   1.516  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.005  -2.781   0.085  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.435  -1.781   0.076  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.979   0.806   1.255  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.491   3.770  -0.466  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.505   4.509   1.404  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.797   2.931   2.306  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.410   3.124   1.163  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.689   1.816   1.506  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.353   3.956   2.167  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.344   4.611   0.433  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.486   3.864   0.175  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.502   3.230   1.903  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.580   1.187   1.285  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.162   1.874  -1.259  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.717   1.172   0.266  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.307  -0.785   0.074  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.670   0.001  -2.514  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.255  -1.700  -2.091  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.609  -1.249  -1.611  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.222   0.231  -0.722  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.591  -2.244   0.500  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.869  -2.399   0.063  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.366  -0.999   1.114  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.080  -2.677  -0.533  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.776  -3.948  -2.154  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.365  -2.848  -1.972  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.861  -3.826  -0.578  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.956  -0.581   0.463  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.672  -2.278   1.927  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.331  -3.416   1.378  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.005  -0.699   2.704  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.279  -2.313   3.239  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.860  -2.329   1.496  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.670   0.591   1.791  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.602   0.545   3.131  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.963   0.158   3.872  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.061  -1.203   3.414  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.241  -1.273  -1.994  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.320  -2.221  -0.392  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.665  -2.944  -1.867  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.699  -2.693  -0.307  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.256  -3.564  -0.382  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.002  -2.352   0.910  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   43   57                                             
CONECT    7    6    8   58   59                                             
CONECT    8    7    9   42   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   12   42   65                                             
CONECT   12   11   13   14   66                                             
CONECT   13   12   67   68   69                                             
CONECT   14   12   15   39   70                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   71                                             
CONECT   19   18   72   73   74                                             
CONECT   20   18   21   41   75                                             
CONECT   21   20   22   76   77                                             
CONECT   22   21   23   78   79                                             
CONECT   23   22   24   41   80                                             
CONECT   24   23   25   81   82                                             
CONECT   25   24   26   29   83                                             
CONECT   26   25   27   84   85                                             
CONECT   27   26   28   86   87                                             
CONECT   28   27   88   89   90                                             
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   91                                             
CONECT   33   32   92   93   94                                             
CONECT   34   32   35   38   95                                             
CONECT   35   34   36   96   97                                             
CONECT   36   35   37   98   99                                             
CONECT   37   36   38   39  100                                             
CONECT   38   37   34                                                       
CONECT   39   37   40   14  101                                             
CONECT   40   39  102  103  104                                             
CONECT   41   23   20                                                       
CONECT   42   11    8                                                       
CONECT   43    6   44   45                                                  
CONECT   44   43  105  106  107                                             
CONECT   45   43  108  109  110                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  226    0
END

RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -9.7172    0.7719    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1833    2.0323    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7077    2.1652    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9535    2.1204   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279    0.8640   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -0.3091   -0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8651   -0.0549    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.2971   -1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6668   -0.5792   -2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.8604   -2.1473 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
MS 282a	MeSH

Chemical Formula

C₃₇H₆₅NO₇

Average Mass

635.9270 Da

Monoisotopic Mass

635.47610 Da

IUPAC Name

(1S,2S,5S,6S,7S,10S,11R,14S,16R)-5-[(1S)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)heptyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione

Traditional Name

(1S,2S,5S,6S,7S,10S,11R,14S,16R)-5-[(1S)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)heptyl]oxolan-2-yl]ethyl]-2,6,11-trimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione

CAS Registry Number

Not Available

SMILES

CCCCCC(CC1CCC(O1)C(C)C1OC(=O)C(C)C2CCC(CC(CCC)OC(=O)C(C)C3CCC(O3)C1C)O2)N(C)C

InChI Identifier

InChI=1S/C37H65NO7/c1-9-11-12-14-27(38(7)8)21-29-15-17-31(41-29)23(3)35-24(4)32-19-20-34(44-32)26(6)36(39)43-28(13-10-2)22-30-16-18-33(42-30)25(5)37(40)45-35/h23-35H,9-22H2,1-8H3

InChI Key

XYDPOPJRWPLBNE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	7928670
Streptomyces tauricus	LOTUS Database	35616633
Streptomyces tauricus ATCC 27470	Bacteria	KNApSAcK

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	6.23	ALOGPS
logP	7.18	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.3 m³·mol⁻¹	ChemAxon
Polarizability	74.98 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA003106

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8230417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10054857

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakanishi S, Kita K, Uosaki Y, Yoshida M, Saitoh Y, Mihara A, Kawamoto I, Matsuda Y: MS-282a and MS-282b, new inhibitors of calmodulin-activated myosin light chain kinase from Streptomyces tauricus ATCC 27470. J Antibiot (Tokyo). 1994 Aug;47(8):855-61. doi: 10.7164/antibiotics.47.855. [PubMed:7928670 ]

Showing NP-Card for MS-282a (NP0022553)

MOL for NP0022553 (MS-282a)

3D MOL for NP0022553 (MS-282a)

3D SDF for NP0022553 (MS-282a)

3D-SDF for NP0022553 (MS-282a)

PDB for NP0022553 (MS-282a)

3D PDB for NP0022553 (MS-282a)

SMILES for NP0022553 (MS-282a)

INCHI for NP0022553 (MS-282a)

Structure for NP0022553 (MS-282a)

3D Structure for NP0022553 (MS-282a)