NP-MRD: Showing NP-Card for AT2433-A3 (NP0014294)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 23:30:19 UTC

Updated at

2021-07-15 17:16:54 UTC

NP-MRD ID

NP0014294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AT2433-A3

Provided By

NPAtlas

Description

AT2433-A3 is found in Actinomadura and Actinomadura melliaura. AT2433-A3 was first documented in 2015 (PMID: 26091285). Based on a literature review very few articles have been published on CHEMBL3589059.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

 80 87  0  0  0  0            999 V2000
    8.7110   -0.2908   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.0508   -0.5031 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.7771   -1.0485   -0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8841   -0.6225    0.7789 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9871    0.3626    0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0940   -0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2258    0.9480   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.8422   -0.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0634    0.6070    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3220    0.6250   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    1.2696    0.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2889    1.7953    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    3.1296    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    4.2556    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    4.2162    1.2717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    5.5000    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    5.6054    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    4.4586   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    3.2258    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.9378   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    1.4739   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    0.0868   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.7877   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -2.1671   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -3.1807   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -4.5083   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -4.7917   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -3.7458   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -2.4406   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.2842    0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.2896   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.0840    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -0.1530   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7694   -1.2420   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    1.1147   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.1419   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    3.3647   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.6144    2.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8192    1.5914    3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.3021    2.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1370   -1.5603    2.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5660    1.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3211   -1.0751    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.4537    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -0.0033   -1.8645 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9780   -1.2661   -1.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0279   -2.2643   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    0.1321   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -1.3761   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1275   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    0.8883   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -1.9935   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -1.5289    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.3699    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.9432   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.7522   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.0244   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.5301    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    2.1835    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    6.3665    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    6.5904    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    4.6422   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -3.0069   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -5.2840   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -5.7965   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -3.9322    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.2849    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8229    1.2353   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.1128    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.2956    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.0787    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.8611    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -1.4392    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -2.7172    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -3.0032    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -2.7934    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    0.8624   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0505   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -1.5624   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -3.1294   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46  3  1  0  0  0  0
 42  9  1  0  0  0  0
 32 12  1  0  0  0  0
 19 13  1  0  0  0  0
 32 20  1  0  0  0  0
 36 21  1  0  0  0  0
 31 23  1  0  0  0  0
 29 24  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  1  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  6 55  1  1  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  1  0  0  0
 11 59  1  1  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 67  1  0  0  0  0
 35 68  1  0  0  0  0
 38 69  1  1  0  0  0
 39 70  1  0  0  0  0
 40 71  1  1  0  0  0
 41 72  1  0  0  0  0
 42 73  1  6  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  0  0  0  0
 45 78  1  0  0  0  0
 46 79  1  6  0  0  0
 47 80  1  0  0  0  0
M  END

     RDKit          3D

 80 87  0  0  0  0  0  0  0  0999 V2000
    8.7110   -0.2908   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.0508   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -1.0485   -0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8841   -0.6225    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    0.3626    0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0940   -0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2258    0.9480   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.8422   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.6070    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3220    0.6250   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    1.2696    0.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2889    1.7953    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    3.1296    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    4.2556    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    4.2162    1.2717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    5.5000    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    5.6054    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    4.4586   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    3.2258    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.9378   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    1.4739   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    0.0868   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.7877   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -2.1671   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -3.1807   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -4.5083   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -4.7917   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -3.7458   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -2.4406   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.2842    0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.2896   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.0840    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -0.1530   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7694   -1.2420   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    1.1147   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.1419   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    3.3647   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.6144    2.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8192    1.5914    3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.3021    2.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1370   -1.5603    2.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5660    1.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3211   -1.0751    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.4537    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -0.0033   -1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -1.2661   -1.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0279   -2.2643   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    0.1321   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -1.3761   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1275   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    0.8883   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -1.9935   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -1.5289    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.3699    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.9432   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.7522   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.0244   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.5301    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    2.1835    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    6.3665    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    6.5904    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    4.6422   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -3.0069   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -5.2840   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -5.7965   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -3.9322    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.2849    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8229    1.2353   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.1128    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.2956    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.0787    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.8611    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -1.4392    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -2.7172    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -3.0032    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -2.7934    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    0.8624   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0505   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -1.5624   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -3.1294   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 11 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
  6 45  1  0
 45 46  1  0
 46 47  1  0
 46  3  1  0
 42  9  1  0
 32 12  1  0
 19 13  1  0
 32 20  1  0
 36 21  1  0
 31 23  1  0
 29 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  6 55  1  1
  8 56  1  0
  8 57  1  0
  9 58  1  1
 11 59  1  1
 16 60  1  0
 17 61  1  0
 18 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 30 67  1  0
 35 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  1
 41 72  1  0
 42 73  1  6
 44 74  1  0
 44 75  1  0
 44 76  1  0
 45 77  1  0
 45 78  1  0
 46 79  1  6
 47 80  1  0
M  END


  Mrv1652307042107013D          

 80 87  0  0  0  0            999 V2000
    8.7110   -0.2908   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.0508   -0.5031 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.7771   -1.0485   -0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8841   -0.6225    0.7789 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9871    0.3626    0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0940   -0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2258    0.9480   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.8422   -0.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0634    0.6070    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3220    0.6250   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    1.2696    0.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2889    1.7953    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    3.1296    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    4.2556    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    4.2162    1.2717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    5.5000    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    5.6054    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    4.4586   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    3.2258    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.9378   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    1.4739   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    0.0868   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.7877   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -2.1671   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -3.1807   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -4.5083   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -4.7917   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -3.7458   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -2.4406   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.2842    0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.2896   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.0840    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -0.1530   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7694   -1.2420   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    1.1147   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.1419   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    3.3647   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.6144    2.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8192    1.5914    3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.3021    2.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1370   -1.5603    2.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5660    1.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3211   -1.0751    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.4537    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -0.0033   -1.8645 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9780   -1.2661   -1.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0279   -2.2643   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    0.1321   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -1.3761   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1275   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    0.8883   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -1.9935   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -1.5289    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.3699    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.9432   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.7522   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.0244   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.5301    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    2.1835    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    6.3665    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    6.5904    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    4.6422   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -3.0069   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -5.2840   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -5.7965   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -3.9322    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.2849    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8229    1.2353   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.1128    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.2956    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.0787    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.8611    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -1.4392    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -2.7172    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -3.0032    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -2.7934    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    0.8624   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0505   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -1.5624   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -3.1294   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46  3  1  0  0  0  0
 42  9  1  0  0  0  0
 32 12  1  0  0  0  0
 19 13  1  0  0  0  0
 32 20  1  0  0  0  0
 36 21  1  0  0  0  0
 31 23  1  0  0  0  0
 29 24  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  1  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  6 55  1  1  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  1  0  0  0
 11 59  1  1  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 67  1  0  0  0  0
 35 68  1  0  0  0  0
 38 69  1  1  0  0  0
 39 70  1  0  0  0  0
 40 71  1  1  0  0  0
 41 72  1  0  0  0  0
 42 73  1  6  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  0  0  0  0
 45 78  1  0  0  0  0
 46 79  1  6  0  0  0
 47 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(N3C4=C5N([H])C6=C([H])C([H])=C([H])C([H])=C6C5=C5C(=O)N([H])C(=O)C5=C4C4=C([H])C([H])=C([H])C(Cl)=C34)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC([H])([H])[H])OC([H])([H])[C@]1([H])N([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H33ClN4O9/c1-35-17-11-45-20(10-18(17)39)46-12-19-30(44-2)28(40)29(41)33(47-19)38-26-14(7-5-8-15(26)34)22-24-23(31(42)37-32(24)43)21-13-6-3-4-9-16(13)36-25(21)27(22)38/h3-9,17-20,28-30,33,35-36,39-41H,10-12H2,1-2H3,(H,37,42,43)/t17-,18-,19+,20-,28+,29+,30+,33+/m0/s1

> <INCHI_KEY>
ATEGCFWPRAJCNX-NVCNUFFYSA-N

> <FORMULA>
C33H33ClN4O9

> <MOLECULAR_WEIGHT>
665.1

> <EXACT_MASS>
664.1936064

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
68.85504074911319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-({[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxy}methyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
0.7148376275807393

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.433455156445667

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.017627067887586

> <JCHEM_PKA_STRONGEST_BASIC>
9.280738188401857

> <JCHEM_POLAR_SURFACE_AREA>
176.52999999999997

> <JCHEM_REFRACTIVITY>
167.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-({[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxy}methyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 87  0  0  0  0  0  0  0  0999 V2000
    8.7110   -0.2908   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.0508   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -1.0485   -0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8841   -0.6225    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    0.3626    0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0940   -0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2258    0.9480   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.8422   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.6070    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3220    0.6250   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    1.2696    0.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2889    1.7953    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    3.1296    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    4.2556    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    4.2162    1.2717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    5.5000    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    5.6054    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    4.4586   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    3.2258    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.9378   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    1.4739   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    0.0868   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.7877   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -2.1671   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -3.1807   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -4.5083   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -4.7917   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -3.7458   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -2.4406   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.2842    0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.2896   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.0840    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -0.1530   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7694   -1.2420   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    1.1147   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.1419   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    3.3647   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.6144    2.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8192    1.5914    3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.3021    2.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1370   -1.5603    2.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5660    1.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3211   -1.0751    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.4537    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -0.0033   -1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -1.2661   -1.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0279   -2.2643   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    0.1321   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -1.3761   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1275   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    0.8883   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -1.9935   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -1.5289    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.3699    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.9432   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.7522   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.0244   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.5301    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    2.1835    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    6.3665    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    6.5904    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    4.6422   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -3.0069   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -5.2840   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -5.7965   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -3.9322    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.2849    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8229    1.2353   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.1128    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.2956    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.0787    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.8611    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -1.4392    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -2.7172    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -3.0032    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -2.7934    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    0.8624   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0505   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -1.5624   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -3.1294   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 11 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
  6 45  1  0
 45 46  1  0
 46 47  1  0
 46  3  1  0
 42  9  1  0
 32 12  1  0
 19 13  1  0
 32 20  1  0
 36 21  1  0
 31 23  1  0
 29 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  6 55  1  1
  8 56  1  0
  8 57  1  0
  9 58  1  1
 11 59  1  1
 16 60  1  0
 17 61  1  0
 18 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 30 67  1  0
 35 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  1
 41 72  1  0
 42 73  1  6
 44 74  1  0
 44 75  1  0
 44 76  1  0
 45 77  1  0
 45 78  1  0
 46 79  1  6
 47 80  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       8.711  -0.291  -1.591  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.815  -0.051  -0.503  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.777  -1.048  -0.367  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.884  -0.623   0.779  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.987   0.363   0.469  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.200   0.094  -0.665  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.226   0.948  -0.879  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.931   0.842  -0.894  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.063   0.607   0.274  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.322   0.625  -0.195  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.999   1.270   0.832  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.289   1.795   0.475  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.647   3.130   0.448  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.919   4.256   0.747  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -0.243   4.216   1.272  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -2.528   5.500   0.637  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.819   5.605   0.241  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.568   4.459  -0.066  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.982   3.226   0.037  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.429   1.938  -0.183  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.669   1.474  -0.601  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.832   0.087  -0.741  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.770  -0.788  -0.464  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.638  -2.167  -0.506  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.505  -3.181  -0.841  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.044  -4.508  -0.777  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.761  -4.792  -0.391  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.912  -3.746  -0.060  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.352  -2.441  -0.118  0.00  0.00           C+0
HETATM   30  N   UNK     0      -2.689  -1.284   0.161  0.00  0.00           N+0
HETATM   31  C   UNK     0      -3.561  -0.290  -0.053  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.397   1.084   0.085  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.198  -0.153  -1.184  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.769  -1.242  -1.433  0.00  0.00           O+0
HETATM   35  N   UNK     0      -7.838   1.115  -1.303  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.911   2.142  -0.947  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.216   3.365  -0.965  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.897   0.614   2.177  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.819   1.591   3.204  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.231  -0.302   2.357  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.137  -1.560   2.830  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.108  -0.566   1.116  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.321  -1.075   1.551  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.416  -2.454   1.312  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.184  -0.003  -1.865  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.978  -1.266  -1.624  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.028  -2.264  -1.311  0.00  0.00           O+0
HETATM   48  H   UNK     0       9.718   0.132  -1.420  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.862  -1.376  -1.786  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.288   0.128  -2.528  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.402   0.888  -0.588  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.274  -1.994  -0.026  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.306  -1.529   1.062  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.479  -0.370   1.682  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.859  -0.943  -0.537  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.432   1.752  -1.431  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.605   0.024  -1.664  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.162   1.530   0.939  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.331   2.184   0.969  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.914   6.367   0.884  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.290   6.590   0.157  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.574   4.642  -0.369  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.509  -3.007  -1.146  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.757  -5.284  -1.049  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.394  -5.797  -0.337  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.887  -3.932   0.251  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.724  -1.285   0.470  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.823   1.235  -1.604  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.862   0.113   2.399  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.247   1.296   3.931  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.980   0.079   3.116  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.360  -1.861   3.609  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.591  -1.439   0.617  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.340  -2.717   0.246  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.588  -3.003   1.817  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.396  -2.793   1.686  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.847   0.862  -1.901  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.598  -0.051  -2.804  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.586  -1.562  -2.482  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.442  -3.129  -1.132  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51                                                  
CONECT    3    2    4   46   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   45   55                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   56   57                                             
CONECT    9    8   10   42   58                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   38   59                                             
CONECT   12   11   13   32                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   60                                                  
CONECT   17   16   18   61                                                  
CONECT   18   17   19   62                                                  
CONECT   19   18   20   13                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25   27   64                                                  
CONECT   27   26   28   65                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   31   67                                                  
CONECT   31   30   32   23                                                  
CONECT   32   31   12   20                                                  
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   68                                                  
CONECT   36   35   37   21                                                  
CONECT   37   36                                                            
CONECT   38   11   39   40   69                                             
CONECT   39   38   70                                                       
CONECT   40   38   41   42   71                                             
CONECT   41   40   72                                                       
CONECT   42   40   43    9   73                                             
CONECT   43   42   44                                                       
CONECT   44   43   74   75   76                                             
CONECT   45    6   46   77   78                                             
CONECT   46   45   47    3   79                                             
CONECT   47   46   80                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   11                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   35                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   44                                                            
CONECT   75   44                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
CONECT   78   45                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END

RDKit          3D

80 87  0  0  0  0  0  0  0  0999 V2000
    8.7110   -0.2908   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.0508   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -1.0485   -0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8841   -0.6225    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    0.3626    0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0940   -0.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2258    0.9480   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.8422   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.6070    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3220    0.6250   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    1.2696    0.8324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2889    1.7953    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    3.1296    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    4.2556    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    4.2162    1.2717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    5.5000    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    5.6054    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    4.4586   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    3.2258    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    1.9378   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    1.4739   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    0.0868   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.7877   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -2.1671   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -3.1807   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -4.5083   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -4.7917   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -3.7458   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522   -2.4406   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -1.2842    0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -0.2896   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    1.0840    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982   -0.1530   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7694   -1.2420   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    1.1147   -1.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9109    2.1419   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    3.3647   -0.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.6144    2.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8192    1.5914    3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.3021    2.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1370   -1.5603    2.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5660    1.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3211   -1.0751    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156   -2.4537    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -0.0033   -1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -1.2661   -1.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0279   -2.2643   -1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    0.1321   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -1.3761   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    0.1275   -2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    0.8883   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -1.9935   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -1.5289    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.3699    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.9432   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.7522   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.0244   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.5301    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    2.1835    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    6.3665    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    6.5904    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738    4.6422   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5093   -3.0069   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -5.2840   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -5.7965   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -3.9322    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -1.2849    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8229    1.2353   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617    0.1128    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.2956    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.0787    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.8611    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -1.4392    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -2.7172    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -3.0032    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -2.7934    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    0.8624   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0505   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -1.5624   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -3.1294   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 11 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
  6 45  1  0
 45 46  1  0
 46 47  1  0
 46  3  1  0
 42  9  1  0
 32 12  1  0
 19 13  1  0
 32 20  1  0
 36 21  1  0
 31 23  1  0
 29 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  1
  4 53  1  0
  4 54  1  0
  6 55  1  1
  8 56  1  0
  8 57  1  0
  9 58  1  1
 11 59  1  1
 16 60  1  0
 17 61  1  0
 18 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 30 67  1  0
 35 68  1  0
 38 69  1  1
 39 70  1  0
 40 71  1  1
 41 72  1  0
 42 73  1  6
 44 74  1  0
 44 75  1  0
 44 76  1  0
 45 77  1  0
 45 78  1  0
 46 79  1  6
 47 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₃₃ClN₄O₉

Average Mass

665.1000 Da

Monoisotopic Mass

664.19361 Da

IUPAC Name

5-chloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-({[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxy}methyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1CO[C@H](C[C@@H]1O)OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1OC)N1C2=C3NC4=CC=CC=C4C3=C3C(=O)NC(=O)C3=C2C2=CC=CC(Cl)=C12

InChI Identifier

InChI=1S/C33H33ClN4O9/c1-35-17-11-45-20(10-18(17)39)46-12-19-30(44-2)28(40)29(41)33(47-19)38-26-14(7-5-8-15(26)34)22-24-23(31(42)37-32(24)43)21-13-6-3-4-9-16(13)36-25(21)27(22)38/h3-9,17-20,28-30,33,35-36,39-41H,10-12H2,1-2H3,(H,37,42,43)/t17-,18-,19+,20-,28+,29+,30+,33+/m0/s1

InChI Key

ATEGCFWPRAJCNX-NVCNUFFYSA-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
Actinomadura	NPAtlas	26091285
Actinomadura melliaura sp.	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.03	ALOGPS
logP	0.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	167.63 m³·mol⁻¹	ChemAxon
Polarizability	68.86 Å³	ChemAxon
Number of Rings	8	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

NPA018454

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59000623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122180654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shaaban KA, Elshahawi SI, Wang X, Horn J, Kharel MK, Leggas M, Thorson JS: Cytotoxic Indolocarbazoles from Actinomadura melliaura ATCC 39691. J Nat Prod. 2015 Jul 24;78(7):1723-9. doi: 10.1021/acs.jnatprod.5b00429. Epub 2015 Jun 19. [PubMed:26091285 ]

Showing NP-Card for AT2433-A3 (NP0014294)

MOL for NP0014294 (AT2433-A3)

3D MOL for NP0014294 (AT2433-A3)

3D SDF for NP0014294 (AT2433-A3)

3D-SDF for NP0014294 (AT2433-A3)

PDB for NP0014294 (AT2433-A3)

3D PDB for NP0014294 (AT2433-A3)

SMILES for NP0014294 (AT2433-A3)

INCHI for NP0014294 (AT2433-A3)

Structure for NP0014294 (AT2433-A3)

3D Structure for NP0014294 (AT2433-A3)