NP-MRD: Showing NP-Card for Methyl-N-demethyl-allosamidin (NP0007999)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 05:36:53 UTC

Updated at

2021-07-15 16:59:09 UTC

NP-MRD ID

NP0007999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl-N-demethyl-allosamidin

Provided By

NPAtlas

Description

Methyl-N-demethyl-allosamidin belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Methyl-N-demethyl-allosamidin is found in Streptomyces. Methyl-N-demethyl-allosamidin was first documented in 1991 (PMID: 1880061). Based on a literature review very few articles have been published on Methyl-N-demethyl-allosamidin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 85 88  0  0  0  0            999 V2000
    9.8287    0.4840   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608    1.1385   -1.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758    0.7361   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    1.3458    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    0.3708    0.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7389    0.9357    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3732    0.9066    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.0753    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6801    0.5032   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.1011    0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9169   -0.7015   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -0.9589   -0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6998   -2.1934    0.0481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0370   -2.4711    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.2206   -0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5406   -0.1817   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.3032   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4000    1.1756   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    0.5830    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1402    1.1600    2.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4028    2.5012    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787    2.8524    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -0.9226    0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1706   -1.4089    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.4969   -0.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0218   -2.8797   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.8068   -1.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0339   -0.2035   -2.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -0.5642   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    0.0242   -5.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.4150   -4.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.1271    0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4631    1.0706    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.8326    1.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7840    0.4848    2.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.2986    3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    0.9288    4.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.3987    3.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.4825   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2269   -1.7653   -1.7004 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0266   -2.1393   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -0.6511   -0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1418   -0.3413   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7145   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533   -0.6160   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925    0.9352   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424    2.3516    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -0.0055    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    1.9487    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    0.1955    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.9170    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.9161    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.2535   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.0804    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -3.1028   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -2.8559    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.8585   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.9304   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    0.7389    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.6355    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.9736    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    2.6094    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    3.9593    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    2.3443    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -1.2108    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -1.9353    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -1.3393   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -3.1943    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -1.5231   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.5045   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -0.7113   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    0.4876   -4.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.8705   -5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    2.2132    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1440    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.8285    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4406    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.1878    4.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    1.3311    5.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.2737    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.3622   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -2.5642   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.6423   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -1.6436   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.6931   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  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
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 15 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
 36 38  2  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43  3  1  0  0  0  0
 42  5  1  0  0  0  0
 34 10  1  0  0  0  0
 27 17  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  1  0  0  0
  6 49  1  6  0  0  0
  7 50  1  0  0  0  0
  8 51  1  1  0  0  0
 10 52  1  1  0  0  0
 12 53  1  6  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 17 58  1  6  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  1  0  0  0
 24 66  1  0  0  0  0
 25 67  1  6  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  6  0  0  0
 33 75  1  0  0  0  0
 34 76  1  1  0  0  0
 35 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 39 81  1  6  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 85  1  1  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    9.8287    0.4840   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608    1.1385   -1.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758    0.7361   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    1.3458    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    0.3708    0.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7389    0.9357    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3732    0.9066    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.0753    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6801    0.5032   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.1011    0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9169   -0.7015   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -0.9589   -0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6998   -2.1934    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -2.4711    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.2206   -0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5406   -0.1817   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.3032   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4000    1.1756   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    0.5830    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1402    1.1600    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028    2.5012    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787    2.8524    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -0.9226    0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1706   -1.4089    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.4969   -0.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0218   -2.8797   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.8068   -1.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0339   -0.2035   -2.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -0.5642   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    0.0242   -5.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.4150   -4.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.1271    0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4631    1.0706    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.8326    1.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7840    0.4848    2.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.2986    3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    0.9288    4.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.3987    3.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.4825   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2269   -1.7653   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -2.1393   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -0.6511   -0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1418   -0.3413   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7145   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533   -0.6160   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925    0.9352   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424    2.3516    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -0.0055    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    1.9487    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    0.1955    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.9170    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.9161    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.2535   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.0804    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -3.1028   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -2.8559    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.8585   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.9304   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    0.7389    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.6355    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.9736    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    2.6094    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    3.9593    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    2.3443    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -1.2108    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -1.9353    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -1.3393   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -3.1943    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -1.5231   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.5045   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -0.7113   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    0.4876   -4.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.8705   -5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    2.2132    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1440    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.8285    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4406    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.1878    4.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    1.3311    5.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.2737    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.3622   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -2.5642   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.6423   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -1.6436   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.6931   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 15 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43  3  1  0
 42  5  1  0
 34 10  1  0
 27 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  1
  6 49  1  6
  7 50  1  0
  8 51  1  1
 10 52  1  1
 12 53  1  6
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  6
 17 58  1  6
 19 59  1  6
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  1
 24 66  1  0
 25 67  1  6
 26 68  1  0
 27 69  1  6
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  6
 33 75  1  0
 34 76  1  1
 35 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  6
 40 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  1
M  END


  Mrv1652307012119533D          

 85 88  0  0  0  0            999 V2000
    9.8287    0.4840   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608    1.1385   -1.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758    0.7361   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    1.3458    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    0.3708    0.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7389    0.9357    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3732    0.9066    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.0753    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6801    0.5032   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.1011    0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9169   -0.7015   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -0.9589   -0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6998   -2.1934    0.0481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0370   -2.4711    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.2206   -0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5406   -0.1817   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.3032   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4000    1.1756   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    0.5830    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1402    1.1600    2.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4028    2.5012    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787    2.8524    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -0.9226    0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1706   -1.4089    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.4969   -0.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0218   -2.8797   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.8068   -1.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0339   -0.2035   -2.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -0.5642   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    0.0242   -5.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.4150   -4.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.1271    0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4631    1.0706    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.8326    1.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7840    0.4848    2.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.2986    3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    0.9288    4.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.3987    3.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.4825   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2269   -1.7653   -1.7004 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0266   -2.1393   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -0.6511   -0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1418   -0.3413   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7145   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533   -0.6160   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925    0.9352   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424    2.3516    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -0.0055    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    1.9487    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    0.1955    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.9170    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.9161    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.2535   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.0804    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -3.1028   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -2.8559    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.8585   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.9304   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    0.7389    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.6355    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.9736    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    2.6094    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    3.9593    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    2.3443    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -1.2108    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -1.9353    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -1.3393   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -3.1943    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -1.5231   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.5045   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -0.7113   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    0.4876   -4.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.8705   -5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    2.2132    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1440    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.8285    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4406    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.1878    4.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    1.3311    5.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.2737    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.3622   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -2.5642   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.6423   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -1.6436   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.6931   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  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
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 15 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
 36 38  2  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43  3  1  0  0  0  0
 42  5  1  0  0  0  0
 34 10  1  0  0  0  0
 27 17  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  1  0  0  0
  6 49  1  6  0  0  0
  7 50  1  0  0  0  0
  8 51  1  1  0  0  0
 10 52  1  1  0  0  0
 12 53  1  6  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  6  0  0  0
 17 58  1  6  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  1  0  0  0
 24 66  1  0  0  0  0
 25 67  1  6  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  6  0  0  0
 33 75  1  0  0  0  0
 34 76  1  1  0  0  0
 35 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 39 81  1  6  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 85  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0007999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])N([H])\C(O[C@]12[H])=N\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N4O14/c1-8(32)27-14-17(35)16(34)12(7-38-4)40-23(14)42-22-11(6-31)39-24(15(19(22)37)28-9(2)33)41-21-10(5-30)20-13(18(21)36)29-25(26-3)43-20/h10-24,30-31,34-37H,5-7H2,1-4H3,(H,26,29)(H,27,32)(H,28,33)/t10-,11+,12-,13+,14-,15-,16-,17-,18+,19+,20-,21+,22-,23+,24+/m1/s1

> <INCHI_KEY>
MJUOPNSEEIKMFW-GBENVBBLSA-N

> <FORMULA>
C25H42N4O14

> <MOLECULAR_WEIGHT>
622.625

> <EXACT_MASS>
622.269752048

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.802724198009855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5S,6S)-2-{[(2Z,3aS,4S,5S,6R,6aR)-4-hydroxy-6-(hydroxymethyl)-2-(methylimino)-hexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-5.468067187000001

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.305391800267259

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.833387621926814

> <JCHEM_PKA_STRONGEST_BASIC>
6.7731064211083325

> <JCHEM_POLAR_SURFACE_AREA>
259.34999999999997

> <JCHEM_REFRACTIVITY>
138.1664

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5S,6S)-2-{[(2Z,3aS,4S,5S,6R,6aR)-4-hydroxy-6-(hydroxymethyl)-2-(methylimino)-hexahydrocyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    9.8287    0.4840   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608    1.1385   -1.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758    0.7361   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    1.3458    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    0.3708    0.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7389    0.9357    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3732    0.9066    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.0753    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6801    0.5032   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.1011    0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9169   -0.7015   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -0.9589   -0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6998   -2.1934    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -2.4711    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.2206   -0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5406   -0.1817   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.3032   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4000    1.1756   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    0.5830    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1402    1.1600    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028    2.5012    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787    2.8524    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -0.9226    0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1706   -1.4089    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.4969   -0.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0218   -2.8797   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.8068   -1.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0339   -0.2035   -2.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -0.5642   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    0.0242   -5.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.4150   -4.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.1271    0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4631    1.0706    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.8326    1.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7840    0.4848    2.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.2986    3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    0.9288    4.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.3987    3.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.4825   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2269   -1.7653   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -2.1393   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -0.6511   -0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1418   -0.3413   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7145   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533   -0.6160   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925    0.9352   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424    2.3516    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -0.0055    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    1.9487    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    0.1955    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.9170    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.9161    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.2535   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.0804    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -3.1028   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -2.8559    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.8585   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.9304   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    0.7389    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.6355    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.9736    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    2.6094    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    3.9593    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    2.3443    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -1.2108    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -1.9353    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -1.3393   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -3.1943    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -1.5231   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.5045   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -0.7113   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    0.4876   -4.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.8705   -5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    2.2132    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1440    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.8285    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4406    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.1878    4.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    1.3311    5.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.2737    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.3622   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -2.5642   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.6423   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -1.6436   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.6931   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 15 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43  3  1  0
 42  5  1  0
 34 10  1  0
 27 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  1
  6 49  1  6
  7 50  1  0
  8 51  1  1
 10 52  1  1
 12 53  1  6
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  6
 17 58  1  6
 19 59  1  6
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  1
 24 66  1  0
 25 67  1  6
 26 68  1  0
 27 69  1  6
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  6
 33 75  1  0
 34 76  1  1
 35 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  6
 40 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  1
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.829   0.484  -2.228  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.061   1.139  -1.216  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.876   0.736  -0.853  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.066   1.346   0.146  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.113   0.371   0.649  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.739   0.936   0.802  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.373   0.907   2.153  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.858  -0.075   0.101  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.680   0.503  -0.352  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.526  -0.101   0.172  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.917  -0.702  -0.891  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.411  -0.959  -0.794  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.700  -2.193   0.048  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.037  -2.471   0.160  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.254   0.221  -0.428  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.541  -0.182  -0.035  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.545   0.303  -0.835  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.400   1.176  -0.175  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.255   0.583   0.720  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.140   1.160   2.101  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.403   2.501   2.193  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.679   2.852   1.796  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.071  -0.923   0.792  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.171  -1.409   1.536  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.197  -1.497  -0.590  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.022  -2.880  -0.560  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.264  -0.807  -1.544  0.00  0.00           C+0
HETATM   28  N   UNK     0      -5.034  -0.204  -2.615  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.799  -0.564  -3.967  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.559   0.024  -5.097  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.915  -1.415  -4.234  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.651   1.127   0.588  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.463   1.071   1.750  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.748   0.833   1.002  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.784   0.485   2.434  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.337   1.299   3.429  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.363   0.929   4.861  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.836   2.399   3.096  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.727  -0.483  -1.070  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.227  -1.765  -1.700  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.027  -2.139  -2.776  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.077  -0.651  -0.440  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.142  -0.341  -1.329  0.00  0.00           O+0
HETATM   44  H   UNK     0      10.921   0.715  -2.055  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.753  -0.616  -2.228  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.592   0.935  -3.215  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.142   2.352   0.472  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.535  -0.006   1.603  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.615   1.949   0.359  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.904   0.196   2.586  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.682  -0.917   0.800  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.923  -0.916   0.851  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.744  -1.254  -1.838  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.208  -2.080   1.035  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.227  -3.103  -0.405  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.248  -2.856   1.053  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.438   0.859  -1.348  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.076   0.930  -1.650  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.296   0.739   0.367  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.828   0.636   2.803  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.113   0.974   2.478  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.919   2.609   0.751  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.790   3.959   1.925  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.464   2.344   2.414  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.170  -1.211   1.333  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.884  -1.935   2.300  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.267  -1.339  -0.914  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.243  -3.194   0.353  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.538  -1.523  -1.933  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.769   0.504  -2.389  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.791  -0.711  -5.884  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.522   0.488  -4.768  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.930   0.871  -5.491  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.755   2.213   0.278  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.665   0.144   1.974  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.296   1.829   0.981  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.357  -0.441   2.679  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.285  -0.188   4.911  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.485   1.331   5.409  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.328   1.274   5.289  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.687   0.362  -1.796  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.322  -2.564  -0.929  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.205  -1.642  -2.079  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.883  -1.644  -2.808  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.176  -1.693  -0.070  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   42   48                                             
CONECT    6    5    7    8   49                                             
CONECT    7    6   50                                                       
CONECT    8    6    9   39   51                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   34   52                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   15   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   13   56                                                       
CONECT   15   12   16   32   57                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   27   58                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   23   59                                             
CONECT   20   19   21   60   61                                             
CONECT   21   20   22                                                       
CONECT   22   21   62   63   64                                             
CONECT   23   19   24   25   65                                             
CONECT   24   23   66                                                       
CONECT   25   23   26   27   67                                             
CONECT   26   25   68                                                       
CONECT   27   25   28   17   69                                             
CONECT   28   27   29   70                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   71   72   73                                             
CONECT   31   29                                                            
CONECT   32   15   33   34   74                                             
CONECT   33   32   75                                                       
CONECT   34   32   35   10   76                                             
CONECT   35   34   36   77                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   78   79   80                                             
CONECT   38   36                                                            
CONECT   39    8   40   42   81                                             
CONECT   40   39   41   82   83                                             
CONECT   41   40   84                                                       
CONECT   42   39   43    5   85                                             
CONECT   43   42    3                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    9.8287    0.4840   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608    1.1385   -1.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758    0.7361   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    1.3458    0.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    0.3708    0.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7389    0.9357    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3732    0.9066    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.0753    0.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6801    0.5032   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.1011    0.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9169   -0.7015   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -0.9589   -0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6998   -2.1934    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -2.4711    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.2206   -0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5406   -0.1817   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.3032   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4000    1.1756   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    0.5830    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1402    1.1600    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028    2.5012    2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6787    2.8524    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -0.9226    0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1706   -1.4089    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.4969   -0.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0218   -2.8797   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.8068   -1.5442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0339   -0.2035   -2.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -0.5642   -3.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5591    0.0242   -5.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.4150   -4.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    1.1271    0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4631    1.0706    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.8326    1.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7840    0.4848    2.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.2986    3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    0.9288    4.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    2.3987    3.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272   -0.4825   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2269   -1.7653   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -2.1393   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -0.6511   -0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1418   -0.3413   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7145   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7533   -0.6160   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925    0.9352   -3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1424    2.3516    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -0.0055    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    1.9487    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039    0.1955    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.9170    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.9161    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.2535   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.0804    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -3.1028   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -2.8559    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    0.8585   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    0.9304   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    0.7389    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.6355    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.9736    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    2.6094    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    3.9593    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643    2.3443    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -1.2108    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -1.9353    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -1.3393   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2434   -3.1943    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384   -1.5231   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    0.5045   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -0.7113   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    0.4876   -4.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297    0.8705   -5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    2.2132    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.1440    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.8285    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4406    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -0.1878    4.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    1.3311    5.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.2737    5.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.3622   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -2.5642   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.6423   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829   -1.6436   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -1.6931   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 15 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
  8 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43  3  1  0
 42  5  1  0
 34 10  1  0
 27 17  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  1
  6 49  1  6
  7 50  1  0
  8 51  1  1
 10 52  1  1
 12 53  1  6
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  6
 17 58  1  6
 19 59  1  6
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  1
 24 66  1  0
 25 67  1  6
 26 68  1  0
 27 69  1  6
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  6
 33 75  1  0
 34 76  1  1
 35 77  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 39 81  1  6
 40 82  1  0
 40 83  1  0
 41 84  1  0
 42 85  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(2R,3R,4S,5S,6S)-2-{[(3as,4S,5S,6R,6ar)-4-hydroxy-6-(hydroxymethyl)-2-(methylimino)-hexahydro-2H-cyclopenta[D][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(methoxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate	Generator

Chemical Formula

C₂₅H₄₂N₄O₁₄

Average Mass

622.6250 Da

Monoisotopic Mass

622.26975 Da

IUPAC Name

N-[(2R,3R,4S,5S,6S)-2-{[(2Z,3aS,4S,5S,6R,6aR)-4-hydroxy-6-(hydroxymethyl)-2-(methylimino)-hexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Traditional Name

N-[(2R,3R,4S,5S,6S)-2-{[(2Z,3aS,4S,5S,6R,6aR)-4-hydroxy-6-(hydroxymethyl)-2-(methylimino)-hexahydrocyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

COC[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H]4NC(O[C@@H]4[C@H]3CO)=NC)[C@H](NC(C)=O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C25H42N4O14/c1-8(32)27-14-17(35)16(34)12(7-38-4)40-23(14)42-22-11(6-31)39-24(15(19(22)37)28-9(2)33)41-21-10(5-30)20-13(18(21)36)29-25(26-3)43-20/h10-24,30-31,34-37H,5-7H2,1-4H3,(H,26,29)(H,27,32)(H,28,33)/t10-,11+,12-,13+,14-,15-,16-,17-,18+,19+,20-,21+,22-,23+,24+/m1/s1

InChI Key

MJUOPNSEEIKMFW-GBENVBBLSA-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	1880061

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Oxazolidine
Cyclic alcohol
Secondary alcohol
Isourea
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Imine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-5.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	259.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.17 m³·mol⁻¹	ChemAxon
Polarizability	61.8 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

NPA021298

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nishimoto Y, Sakuda S, Takayama S, Yamada Y: Isolation and characterization of new allosamidins. J Antibiot (Tokyo). 1991 Jul;44(7):716-22. doi: 10.7164/antibiotics.44.716. [PubMed:1880061 ]

Showing NP-Card for Methyl-N-demethyl-allosamidin (NP0007999)

MOL for NP0007999 (Methyl-N-demethyl-allosamidin)

3D MOL for NP0007999 (Methyl-N-demethyl-allosamidin)

3D SDF for NP0007999 (Methyl-N-demethyl-allosamidin)

3D-SDF for NP0007999 (Methyl-N-demethyl-allosamidin)

PDB for NP0007999 (Methyl-N-demethyl-allosamidin)

3D PDB for NP0007999 (Methyl-N-demethyl-allosamidin)

SMILES for NP0007999 (Methyl-N-demethyl-allosamidin)

INCHI for NP0007999 (Methyl-N-demethyl-allosamidin)

Structure for NP0007999 (Methyl-N-demethyl-allosamidin)

3D Structure for NP0007999 (Methyl-N-demethyl-allosamidin)