NP-MRD: Showing NP-Card for Cysteoamide (NP0017802)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 02:27:22 UTC

Updated at

2021-07-15 17:26:28 UTC

NP-MRD ID

NP0017802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cysteoamide

Provided By

NPAtlas

Description

Cysteoamide is found in Streptomyces lincolnensis. Cysteoamide was first documented in 2018 (PMID: 29557172). Based on a literature review very few articles have been published on Cysteoamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107373D          

 89 90  0  0  0  0            999 V2000
    5.9381    0.7592   -3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.1842   -3.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7767    0.6667   -4.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.5151   -1.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4213   -0.0172   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    0.8501   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    2.0236   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.5431    1.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2755    1.4881    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    2.8519    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    3.6933    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    3.1913    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    1.8379    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899    1.0136    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.1133   -2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.9283   -3.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.1971   -1.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.5287   -1.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6993    0.4712   -2.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9498    2.0104   -1.3791 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.6142    1.7225   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.6711   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    3.0423   -2.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.7737   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.3735    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.3524    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.6359    1.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2038   -0.5171    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.4444    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -0.3993    1.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -1.1825    0.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6059   -0.4475   -0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3763   -0.0212   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352    0.7833   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8601    1.9178    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    1.3233   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -1.8291    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744   -1.1088    1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -3.1220    1.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -3.9901    1.9101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3849   -3.5271    3.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9694   -3.9625    2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -5.1676    2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -3.1800    3.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.0715    2.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -1.0742    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    1.8456   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.3495   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    0.3556   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.9408   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.1659   -5.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.3324   -4.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.2697   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    1.6233   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -0.9628   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.7024    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -0.5134    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    3.2913    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    4.7480    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    3.8807    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    1.3548    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -0.0752    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.7379   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.4020   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.1255   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.7141   -3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    3.9711   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.6366   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -2.6051    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    0.3048    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.0230    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -1.1526   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.4013   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4701    0.5831   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    2.1611    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    1.8239    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158    2.8728   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243    1.1459   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    2.4439   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    0.8536   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674   -3.4494    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -5.0154    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -4.1499    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -2.4924    3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -4.1528    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.4792    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.1137    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -1.5379    4.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -0.9022    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 14  9  1  0  0  0  0
 45 27  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  6  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  1  0  0  0
  5 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  6  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 23 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 30 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  6  0  0  0
 33 73  1  0  0  0  0
 34 74  1  1  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 45 86  1  6  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
    5.9381    0.7592   -3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.1842   -3.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7767    0.6667   -4.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.5151   -1.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4213   -0.0172   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    0.8501   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    2.0236   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.5431    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    1.4881    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    2.8519    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    3.6933    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    3.1913    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    1.8379    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899    1.0136    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.1133   -2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.9283   -3.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.1971   -1.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.5287   -1.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6993    0.4712   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.0104   -1.3791 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.6142    1.7225   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.6711   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    3.0423   -2.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.7737   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.3735    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.3524    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.6359    1.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2038   -0.5171    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.4444    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -0.3993    1.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -1.1825    0.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6059   -0.4475   -0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3763   -0.0212   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352    0.7833   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8601    1.9178    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    1.3233   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -1.8291    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744   -1.1088    1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -3.1220    1.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -3.9901    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -3.5271    3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -3.9625    2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -5.1676    2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -3.1800    3.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.0715    2.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -1.0742    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    1.8456   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.3495   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    0.3556   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.9408   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.1659   -5.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.3324   -4.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.2697   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    1.6233   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -0.9628   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.7024    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -0.5134    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    3.2913    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    4.7480    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    3.8807    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    1.3548    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -0.0752    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.7379   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.4020   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.1255   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.7141   -3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    3.9711   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.6366   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -2.6051    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    0.3048    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.0230    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -1.1526   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.4013   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4701    0.5831   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    2.1611    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    1.8239    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158    2.8728   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243    1.1459   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    2.4439   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    0.8536   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674   -3.4494    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -5.0154    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -4.1499    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -2.4924    3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -4.1528    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.4792    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.1137    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -1.5379    4.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -0.9022    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  6
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 31 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 14  9  1  0
 45 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  1
  5 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 19 66  1  0
 23 67  1  0
 26 68  1  0
 27 69  1  6
 30 70  1  0
 31 71  1  6
 32 72  1  6
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 45 86  1  6
 46 87  1  0
 46 88  1  0
 46 89  1  0
M  END


  Mrv1652307042107373D          

 89 90  0  0  0  0            999 V2000
    5.9381    0.7592   -3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.1842   -3.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7767    0.6667   -4.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.5151   -1.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4213   -0.0172   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    0.8501   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    2.0236   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.5431    1.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2755    1.4881    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    2.8519    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    3.6933    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    3.1913    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    1.8379    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899    1.0136    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.1133   -2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.9283   -3.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.1971   -1.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.5287   -1.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6993    0.4712   -2.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9498    2.0104   -1.3791 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.6142    1.7225   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.6711   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    3.0423   -2.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.7737   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.3735    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.3524    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.6359    1.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2038   -0.5171    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.4444    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -0.3993    1.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -1.1825    0.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6059   -0.4475   -0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3763   -0.0212   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352    0.7833   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8601    1.9178    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    1.3233   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -1.8291    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744   -1.1088    1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -3.1220    1.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -3.9901    1.9101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3849   -3.5271    3.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9694   -3.9625    2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -5.1676    2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -3.1800    3.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.0715    2.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -1.0742    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    1.8456   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.3495   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    0.3556   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.9408   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.1659   -5.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.3324   -4.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.2697   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    1.6233   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -0.9628   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.7024    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -0.5134    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    3.2913    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    4.7480    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    3.8807    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    1.3548    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -0.0752    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.7379   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.4020   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.1255   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.7141   -3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    3.9711   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.6366   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -2.6051    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    0.3048    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.0230    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -1.1526   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.4013   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4701    0.5831   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    2.1611    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    1.8239    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158    2.8728   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243    1.1459   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    2.4439   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    0.8536   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674   -3.4494    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -5.0154    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -4.1499    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -2.4924    3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -4.1528    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.4792    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.1137    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -1.5379    4.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -0.9022    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 14  9  1  0  0  0  0
 45 27  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  6  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  1  0  0  0
  5 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  6  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 23 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 30 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  6  0  0  0
 33 73  1  0  0  0  0
 34 74  1  1  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 45 86  1  6  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017802

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H43N5O11S/c1-15(2)22(32-20(35)13-18-9-7-6-8-10-18)28(40)31-19(14-46(42,43)44)26(38)33-23-17(5)45-21(36)11-12-30-27(39)24(34-29(23)41)25(37)16(3)4/h6-10,15-17,19,22-25,37H,11-14H2,1-5H3,(H,30,39)(H,31,40)(H,32,35)(H,33,38)(H,34,41)(H,42,43,44)/t17-,19-,22+,23+,24-,25-/m1/s1

> <INCHI_KEY>
QBVIHUUMLBEIRG-QFBVEMPNSA-N

> <FORMULA>
C29H43N5O11S

> <MOLECULAR_WEIGHT>
669.75

> <EXACT_MASS>
669.267978399

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.26120499573857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R,3S,6R)-6-[(1R)-1-hydroxy-2-methylpropyl]-2-methyl-4,7,11-trioxo-1-oxa-5,8-diazacycloundecan-3-yl]carbamoyl}-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-1.5610779533333339

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.348863347792674

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.983860519650972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1820917521554595

> <JCHEM_POLAR_SURFACE_AREA>
246.39999999999998

> <JCHEM_REFRACTIVITY>
160.41980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R,3S,6R)-6-[(1R)-1-hydroxy-2-methylpropyl]-2-methyl-4,7,11-trioxo-1-oxa-5,8-diazacycloundecan-3-yl]carbamoyl}-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
    5.9381    0.7592   -3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.1842   -3.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7767    0.6667   -4.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.5151   -1.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4213   -0.0172   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    0.8501   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    2.0236   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.5431    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    1.4881    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    2.8519    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    3.6933    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    3.1913    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    1.8379    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899    1.0136    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.1133   -2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.9283   -3.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.1971   -1.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.5287   -1.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6993    0.4712   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.0104   -1.3791 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.6142    1.7225   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.6711   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    3.0423   -2.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.7737   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.3735    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.3524    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.6359    1.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2038   -0.5171    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.4444    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -0.3993    1.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -1.1825    0.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6059   -0.4475   -0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3763   -0.0212   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352    0.7833   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8601    1.9178    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    1.3233   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -1.8291    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744   -1.1088    1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -3.1220    1.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -3.9901    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -3.5271    3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -3.9625    2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -5.1676    2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -3.1800    3.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.0715    2.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -1.0742    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    1.8456   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.3495   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    0.3556   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.9408   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.1659   -5.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.3324   -4.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.2697   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    1.6233   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -0.9628   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.7024    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -0.5134    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    3.2913    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    4.7480    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    3.8807    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    1.3548    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -0.0752    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.7379   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.4020   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.1255   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.7141   -3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    3.9711   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.6366   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -2.6051    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    0.3048    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.0230    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -1.1526   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.4013   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4701    0.5831   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    2.1611    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    1.8239    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158    2.8728   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243    1.1459   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    2.4439   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    0.8536   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674   -3.4494    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -5.0154    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -4.1499    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -2.4924    3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -4.1528    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.4792    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.1137    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -1.5379    4.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -0.9022    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  6
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 31 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 14  9  1  0
 45 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  1
  5 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 19 66  1  0
 23 67  1  0
 26 68  1  0
 27 69  1  6
 30 70  1  0
 31 71  1  6
 32 72  1  6
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 45 86  1  6
 46 87  1  0
 46 88  1  0
 46 89  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       5.938   0.759  -3.188  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.572   0.184  -3.196  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.777   0.667  -4.384  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.756   0.515  -1.924  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.421  -0.017  -0.752  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.329   0.850  -0.087  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.502   2.024  -0.583  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.098   0.543   1.112  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.276   1.488   1.227  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.099   2.852   1.125  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.175   3.693   1.245  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.501   3.191   1.477  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.633   1.838   1.574  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.490   1.014   1.443  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.409  -0.113  -2.066  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.283  -0.928  -3.075  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.439   0.197  -1.173  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.076  -0.529  -1.474  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.699   0.471  -2.259  0.00  0.00           C+0
HETATM   20  S   UNK     0      -0.950   2.010  -1.379  0.00  0.00           S+0
HETATM   21  O   UNK     0      -1.614   1.722  -0.080  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.402   2.671  -1.134  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.869   3.042  -2.369  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.508  -0.774  -0.129  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.267  -0.374   0.816  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.725  -1.352   0.105  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.337  -1.636   1.389  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.204  -0.517   1.775  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.695   0.444   2.444  0.00  0.00           O+0
HETATM   30  N   UNK     0      -4.584  -0.399   1.469  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.297  -1.183   0.487  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.606  -0.448  -0.747  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.376  -0.021  -1.348  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.435   0.783  -0.698  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.860   1.918   0.115  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.459   1.323  -2.140  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.401  -1.829   1.196  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.474  -1.109   1.294  0.00  0.00           O+0
HETATM   39  N   UNK     0      -6.405  -3.122   1.767  0.00  0.00           N+0
HETATM   40  C   UNK     0      -5.269  -3.990   1.910  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.385  -3.527   3.080  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.969  -3.962   2.913  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.863  -5.168   2.476  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.921  -3.180   3.192  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.367  -2.071   2.467  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.944  -1.074   3.469  0.00  0.00           C+0
HETATM   47  H   UNK     0       6.011   1.846  -3.180  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.489   0.350  -4.108  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.551   0.356  -2.350  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.627  -0.941  -3.224  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.421  -0.166  -5.047  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.442   1.332  -4.997  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.926   1.270  -4.057  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.712   1.623  -1.941  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.205  -0.963  -0.420  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.432   0.702   2.011  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.472  -0.513   1.077  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.144   3.291   0.971  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.104   4.748   1.156  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.297   3.881   1.571  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.583   1.355   1.749  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.658  -0.075   1.540  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.321   0.738  -0.337  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.348  -1.402  -2.006  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.722   0.126  -2.528  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.172   0.714  -3.216  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.643   3.971  -2.042  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.321  -1.637  -0.773  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.908  -2.605   1.189  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.183   0.305   1.995  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.570  -2.023   0.225  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.008  -1.153  -1.538  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.810   0.401  -0.684  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.470   0.583  -0.344  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.452   2.161   1.016  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.769   1.824   0.306  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.916   2.873  -0.494  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.424   1.146  -2.511  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.534   2.444  -2.102  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.188   0.854  -2.778  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.367  -3.449   2.109  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.686  -5.015   2.169  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.683  -4.150   1.003  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.526  -2.492   3.359  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.745  -4.153   3.971  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.457  -2.479   1.993  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.588  -0.114   3.141  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.077  -1.538   4.032  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.747  -0.902   4.237  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4   50                                             
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   15   54                                             
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   56   57                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13   60                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13    9   62                                                  
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   63                                                  
CONECT   18   17   19   24   64                                             
CONECT   19   18   20   65   66                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   67                                                       
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   68                                                  
CONECT   27   26   28   45   69                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   70                                                  
CONECT   31   30   32   37   71                                             
CONECT   32   31   33   34   72                                             
CONECT   33   32   73                                                       
CONECT   34   32   35   36   74                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   78   79   80                                             
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   81                                                  
CONECT   40   39   41   82   83                                             
CONECT   41   40   42   84   85                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   27   86                                             
CONECT   46   45   87   88   89                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   23                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  180    0
END

RDKit          3D

89 90  0  0  0  0  0  0  0  0999 V2000
    5.9381    0.7592   -3.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.1842   -3.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7767    0.6667   -4.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.5151   -1.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4213   -0.0172   -0.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    0.8501   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    2.0236   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    0.5431    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    1.4881    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    2.8519    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    3.6933    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    3.1913    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325    1.8379    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899    1.0136    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.1133   -2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.9283   -3.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.1971   -1.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.5287   -1.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6993    0.4712   -2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.0104   -1.3791 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.6142    1.7225   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.6711   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    3.0423   -2.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.7737   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -0.3735    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251   -1.3524    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.6359    1.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2038   -0.5171    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.4444    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836   -0.3993    1.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965   -1.1825    0.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6059   -0.4475   -0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3763   -0.0212   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352    0.7833   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8601    1.9178    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    1.3233   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -1.8291    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4744   -1.1088    1.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -3.1220    1.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -3.9901    1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -3.5271    3.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -3.9625    2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -5.1676    2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -3.1800    3.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.0715    2.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9437   -1.0742    3.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    1.8456   -3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.3495   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510    0.3556   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271   -0.9408   -3.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.1659   -5.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    1.3324   -4.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    1.2697   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    1.6233   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -0.9628   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.7024    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -0.5134    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    3.2913    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    4.7480    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2969    3.8807    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5831    1.3548    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579   -0.0752    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.7379   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -1.4020   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.1255   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.7141   -3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    3.9711   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.6366   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -2.6051    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1834    0.3048    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -2.0230    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -1.1526   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.4013   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4701    0.5831   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    2.1611    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    1.8239    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158    2.8728   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243    1.1459   -2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344    2.4439   -2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879    0.8536   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674   -3.4494    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -5.0154    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -4.1499    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -2.4924    3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -4.1528    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.4792    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.1137    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -1.5379    4.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467   -0.9022    4.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  6
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 31 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 14  9  1  0
 45 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  1
  5 55  1  0
  8 56  1  0
  8 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 18 64  1  6
 19 65  1  0
 19 66  1  0
 23 67  1  0
 26 68  1  0
 27 69  1  6
 30 70  1  0
 31 71  1  6
 32 72  1  6
 33 73  1  0
 34 74  1  1
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 39 81  1  0
 40 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 45 86  1  6
 46 87  1  0
 46 88  1  0
 46 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(1S)-1-{[(2R,3S,6R)-4,7-dihydroxy-6-[(1R)-1-hydroxy-2-methylpropyl]-2-methyl-11-oxo-1-oxa-5,8-diazacycloundeca-4,7-dien-3-yl]-C-hydroxycarbonimidoyl}-2-sulfoethyl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidate	Generator
(2S)-N-[(1S)-1-{[(2R,3S,6R)-4,7-dihydroxy-6-[(1R)-1-hydroxy-2-methylpropyl]-2-methyl-11-oxo-1-oxa-5,8-diazacycloundeca-4,7-dien-3-yl]-C-hydroxycarbonimidoyl}-2-sulphoethyl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidate	Generator
(2S)-N-[(1S)-1-{[(2R,3S,6R)-4,7-dihydroxy-6-[(1R)-1-hydroxy-2-methylpropyl]-2-methyl-11-oxo-1-oxa-5,8-diazacycloundeca-4,7-dien-3-yl]-C-hydroxycarbonimidoyl}-2-sulphoethyl]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylbutanimidic acid	Generator

Chemical Formula

C₂₉H₄₃N₅O₁₁S

Average Mass

669.7500 Da

Monoisotopic Mass

669.26798 Da

IUPAC Name

(2S)-2-{[(2R,3S,6R)-6-[(1R)-1-hydroxy-2-methylpropyl]-2-methyl-4,7,11-trioxo-1-oxa-5,8-diazacycloundecan-3-yl]carbamoyl}-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]ethane-1-sulfonic acid

Traditional Name

(2S)-2-{[(2R,3S,6R)-6-[(1R)-1-hydroxy-2-methylpropyl]-2-methyl-4,7,11-trioxo-1-oxa-5,8-diazacycloundecan-3-yl]carbamoyl}-2-[(2S)-3-methyl-2-(2-phenylacetamido)butanamido]ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@@H](NC(=O)CC2=CC=CC=C2)C(C)C)[C@@H](C)OC(=O)CCNC1=O

InChI Identifier

InChI=1S/C29H43N5O11S/c1-15(2)22(32-20(35)13-18-9-7-6-8-10-18)28(40)31-19(14-46(42,43)44)26(38)33-23-17(5)45-21(36)11-12-30-27(39)24(34-29(23)41)25(37)16(3)4/h6-10,15-17,19,22-25,37H,11-14H2,1-5H3,(H,30,39)(H,31,40)(H,32,35)(H,33,38)(H,34,41)(H,42,43,44)/t17-,19-,22+,23+,24-,25-/m1/s1

InChI Key

QBVIHUUMLBEIRG-QFBVEMPNSA-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 lincolnensis	NPAtlas	29557172

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.61	ALOGPS
logP	-1.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.42 m³·mol⁻¹	ChemAxon
Polarizability	67.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024297

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang M, Chen D, Zhao Q, Liu W: Isolation, Structure Elucidation, and Biosynthesis of a Cysteate-Containing Nonribosomal Peptide in Streptomyces lincolnensis. J Org Chem. 2018 Jul 6;83(13):7102-7108. doi: 10.1021/acs.joc.8b00044. Epub 2018 Mar 30. [PubMed:29557172 ]

Showing NP-Card for Cysteoamide (NP0017802)

MOL for NP0017802 (Cysteoamide)

3D MOL for NP0017802 (Cysteoamide)

3D SDF for NP0017802 (Cysteoamide)

3D-SDF for NP0017802 (Cysteoamide)

PDB for NP0017802 (Cysteoamide)

3D PDB for NP0017802 (Cysteoamide)

SMILES for NP0017802 (Cysteoamide)

INCHI for NP0017802 (Cysteoamide)

Structure for NP0017802 (Cysteoamide)

3D Structure for NP0017802 (Cysteoamide)