NP-MRD: Showing NP-Card for Sansanmycin (NP0006990)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 03:54:23 UTC

Updated at

2021-07-15 16:56:21 UTC

NP-MRD ID

NP0006990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sansanmycin

Provided By

NPAtlas

Description

Sansanmycin belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Sansanmycin is found in Streptomyces sp. It was first documented in 2007 (PMID: 17420567). Based on a literature review very few articles have been published on Sansanmycin (PMID: 31341273) (PMID: 32897546) (PMID: 29885606) (PMID: 30496665).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

110114  0  0  0  0            999 V2000
    2.2090   -1.6889   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.5534   -1.4924 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -3.7963   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1009   -3.4384    0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0239   -2.4672    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6612   -2.6509    2.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.7160    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.5639    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.9374    4.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.9939    4.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9874   -4.3399    5.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8320   -5.3965    4.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -6.3674    3.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -7.1711    2.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -6.7101    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -7.2215    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -6.5661    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -5.4695    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -5.0042    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -5.6218    3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -1.9298    5.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.1296    5.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -1.8426    5.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -1.0259    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.6710    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.0500    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.3059    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3845    1.7507   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.5944   -1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.4985   -1.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    2.1843   -2.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    2.0420   -3.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    1.1426   -2.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9961    0.8891   -4.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9689   -0.4954   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.5773   -5.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5087    2.0045   -6.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.6762   -7.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.1692   -8.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.0653   -9.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    3.5165  -10.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.3666   -8.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    2.8771   -7.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.2334   -6.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    2.6791   -4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.1926    0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7165    3.5674    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.6788    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    1.0062   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.5696    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.8567    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    1.1057    2.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9277    0.3389    3.2555 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7817    2.3022    2.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7645    3.3325    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    3.3958    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    4.4242   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    5.4394   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    5.3743    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    6.3826    0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    4.3551    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.9727   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.1359   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.6134   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -4.6939   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -4.2907   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -3.2843    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.4417    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.6283    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.7250    3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -3.0786    4.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -2.8155    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -4.2206    5.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -4.5509    5.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -6.5020    4.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -7.9977    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -8.0792    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -6.9488   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -5.0149    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -4.1497    3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -1.1338    6.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.2081   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.3786    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.8591   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    2.9184   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    1.7094   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.1850   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.2948   -4.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.7451   -5.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.9168   -5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    0.9970   -6.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    1.8591   -9.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    4.0379   -8.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.1341   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.2499   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    4.0447    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    3.6574    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.1590   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.0634   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.4357   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    0.4789    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.4119    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.1254    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.6267    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    1.8543    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    2.6313    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    4.4915   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    6.2486   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    6.3568    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    4.3539    2.2632 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  2  0  0  0  0
  7  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 45  1  0  0  0  0
 27 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 20 12  1  0  0  0  0
 45 32  1  0  0  0  0
 61 55  1  0  0  0  0
 20 15  1  0  0  0  0
 43 37  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  4 67  1  0  0  0  0
  4 68  1  0  0  0  0
  5 69  1  6  0  0  0
  6 70  1  0  0  0  0
  9 71  1  0  0  0  0
 10 72  1  6  0  0  0
 11 73  1  0  0  0  0
 11 74  1  0  0  0  0
 13 75  1  0  0  0  0
 14 76  1  0  0  0  0
 16 77  1  0  0  0  0
 17 78  1  0  0  0  0
 18 79  1  0  0  0  0
 19 80  1  0  0  0  0
 23 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  1  0  0  0
 30 84  1  0  0  0  0
 31 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  1  0  0  0
 35 89  1  0  0  0  0
 36 90  1  6  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 42 93  1  0  0  0  0
 46 94  1  6  0  0  0
 47 95  1  0  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
 49 98  1  0  0  0  0
 49 99  1  0  0  0  0
 49100  1  0  0  0  0
 52101  1  6  0  0  0
 53102  1  0  0  0  0
 53103  1  0  0  0  0
 54104  1  0  0  0  0
 54105  1  0  0  0  0
 56106  1  0  0  0  0
 57107  1  0  0  0  0
 58108  1  0  0  0  0
 60109  1  0  0  0  0
 61110  1  0  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
    2.2090   -1.6889   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.5534   -1.4924 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -3.7963   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -3.4384    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -2.4672    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6612   -2.6509    2.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.7160    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.5639    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.9374    4.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.9939    4.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9874   -4.3399    5.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -5.3965    4.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -6.3674    3.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -7.1711    2.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -6.7101    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -7.2215    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -6.5661    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -5.4695    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -5.0042    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -5.6218    3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -1.9298    5.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.1296    5.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -1.8426    5.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -1.0259    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.6710    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.0500    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.3059    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3845    1.7507   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.5944   -1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.4985   -1.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    2.1843   -2.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    2.0420   -3.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    1.1426   -2.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    0.8891   -4.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9689   -0.4954   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.5773   -5.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5087    2.0045   -6.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.6762   -7.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.1692   -8.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.0653   -9.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    3.5165  -10.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.3666   -8.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    2.8771   -7.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.2334   -6.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    2.6791   -4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.1926    0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7165    3.5674    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.6788    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    1.0062   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.5696    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.8567    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    1.1057    2.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9277    0.3389    3.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    2.3022    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    3.3325    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    3.3958    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    4.4242   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    5.4394   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    5.3743    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    6.3826    0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    4.3551    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.9727   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.1359   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.6134   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -4.6939   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -4.2907   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -3.2843    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.4417    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.6283    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.7250    3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -3.0786    4.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -2.8155    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -4.2206    5.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -4.5509    5.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -6.5020    4.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -7.9977    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -8.0792    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -6.9488   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -5.0149    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -4.1497    3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -1.1338    6.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.2081   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.3786    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.8591   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    2.9184   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    1.7094   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.1850   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.2948   -4.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.7451   -5.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.9168   -5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    0.9970   -6.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    1.8591   -9.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    4.0379   -8.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.1341   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.2499   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    4.0447    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    3.6574    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.1590   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.0634   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.4357   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    0.4789    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.4119    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.1254    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.6267    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    1.8543    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    2.6313    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    4.4915   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    6.2486   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    6.3568    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    4.3539    2.2632 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 36 45  1  0
 27 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 20 12  1  0
 45 32  1  0
 61 55  1  0
 20 15  1  0
 43 37  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  6
  6 70  1  0
  9 71  1  0
 10 72  1  6
 11 73  1  0
 11 74  1  0
 13 75  1  0
 14 76  1  0
 16 77  1  0
 17 78  1  0
 18 79  1  0
 19 80  1  0
 23 81  1  0
 26 82  1  0
 27 83  1  1
 30 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  0
 36 90  1  6
 38 91  1  0
 39 92  1  0
 42 93  1  0
 46 94  1  6
 47 95  1  0
 47 96  1  0
 47 97  1  0
 49 98  1  0
 49 99  1  0
 49100  1  0
 52101  1  6
 53102  1  0
 53103  1  0
 54104  1  0
 54105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 60109  1  0
 61110  1  0
M  END


  Mrv1652307012119083D          

110114  0  0  0  0            999 V2000
    2.2090   -1.6889   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.5534   -1.4924 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -3.7963   -0.4612 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1009   -3.4384    0.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0239   -2.4672    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6612   -2.6509    2.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.7160    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.5639    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.9374    4.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.9939    4.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9874   -4.3399    5.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8320   -5.3965    4.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -6.3674    3.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -7.1711    2.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -6.7101    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -7.2215    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -6.5661    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -5.4695    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -5.0042    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -5.6218    3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -1.9298    5.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.1296    5.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -1.8426    5.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -1.0259    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.6710    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.0500    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.3059    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3845    1.7507   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.5944   -1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.4985   -1.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    2.1843   -2.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    2.0420   -3.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    1.1426   -2.9147 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9961    0.8891   -4.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9689   -0.4954   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.5773   -5.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5087    2.0045   -6.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.6762   -7.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.1692   -8.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.0653   -9.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    3.5165  -10.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.3666   -8.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    2.8771   -7.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.2334   -6.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    2.6791   -4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.1926    0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7165    3.5674    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.6788    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    1.0062   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.5696    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.8567    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    1.1057    2.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9277    0.3389    3.2555 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7817    2.3022    2.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7645    3.3325    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    3.3958    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    4.4242   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    5.4394   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    5.3743    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    6.3826    0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    4.3551    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.9727   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.1359   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.6134   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -4.6939   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -4.2907   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -3.2843    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.4417    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.6283    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.7250    3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -3.0786    4.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -2.8155    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -4.2206    5.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -4.5509    5.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -6.5020    4.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -7.9977    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -8.0792    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -6.9488   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -5.0149    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -4.1497    3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -1.1338    6.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.2081   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.3786    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.8591   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    2.9184   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    1.7094   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.1850   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.2948   -4.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.7451   -5.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.9168   -5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    0.9970   -6.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    1.8591   -9.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    4.0379   -8.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.1341   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.2499   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    4.0447    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    3.6574    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.1590   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.0634   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.4357   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    0.4789    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.4119    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.1254    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.6267    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    1.8543    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    2.6313    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    4.4915   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    6.2486   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    6.3568    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    4.3539    2.2632 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  2  0  0  0  0
  7  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 45  1  0  0  0  0
 27 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 20 12  1  0  0  0  0
 45 32  1  0  0  0  0
 61 55  1  0  0  0  0
 20 15  1  0  0  0  0
 43 37  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  4 67  1  0  0  0  0
  4 68  1  0  0  0  0
  5 69  1  6  0  0  0
  6 70  1  0  0  0  0
  9 71  1  0  0  0  0
 10 72  1  6  0  0  0
 11 73  1  0  0  0  0
 11 74  1  0  0  0  0
 13 75  1  0  0  0  0
 14 76  1  0  0  0  0
 16 77  1  0  0  0  0
 17 78  1  0  0  0  0
 18 79  1  0  0  0  0
 19 80  1  0  0  0  0
 23 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  1  0  0  0
 30 84  1  0  0  0  0
 31 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 88  1  1  0  0  0
 35 89  1  0  0  0  0
 36 90  1  6  0  0  0
 38 91  1  0  0  0  0
 39 92  1  0  0  0  0
 42 93  1  0  0  0  0
 46 94  1  6  0  0  0
 47 95  1  0  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
 49 98  1  0  0  0  0
 49 99  1  0  0  0  0
 49100  1  0  0  0  0
 52101  1  6  0  0  0
 53102  1  0  0  0  0
 53103  1  0  0  0  0
 54104  1  0  0  0  0
 54105  1  0  0  0  0
 56106  1  0  0  0  0
 57107  1  0  0  0  0
 58108  1  0  0  0  0
 60109  1  0  0  0  0
 61110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(\[H])=C1\O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])C1([H])[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C(O[H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C40H49N9O11S/c1-21(48(2)36(55)27(41)16-22-7-6-8-24(50)15-22)33(35(54)43-20-25-18-31(51)37(60-25)49-13-11-32(52)46-40(49)59)47-34(53)29(12-14-61-3)44-39(58)45-30(38(56)57)17-23-19-42-28-10-5-4-9-26(23)28/h4-11,13,15,19-21,27,29-31,33,37,42,50-51H,12,14,16-18,41H2,1-3H3,(H,43,54)(H,47,53)(H,56,57)(H2,44,45,58)(H,46,52,59)/b25-20+/t21-,27-,29+,30-,31+,33+,37+/m0/s1

> <INCHI_KEY>
JTNZPPUDLUHMKK-OXOXDDDLSA-N

> <FORMULA>
C40H49N9O11S

> <MOLECULAR_WEIGHT>
863.94

> <EXACT_MASS>
863.327224608

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.63956914686726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-{[(1R)-2-[(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2E,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-2.9756370288989262

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.279214153886048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5171245102419366

> <JCHEM_PKA_STRONGEST_BASIC>
7.95976130946983

> <JCHEM_POLAR_SURFACE_AREA>
297.85

> <JCHEM_REFRACTIVITY>
221.30260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1R)-1-{[(1R)-2-[(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2E,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
    2.2090   -1.6889   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.5534   -1.4924 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -3.7963   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -3.4384    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -2.4672    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6612   -2.6509    2.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.7160    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.5639    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.9374    4.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.9939    4.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9874   -4.3399    5.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -5.3965    4.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -6.3674    3.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -7.1711    2.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -6.7101    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -7.2215    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -6.5661    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -5.4695    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -5.0042    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -5.6218    3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -1.9298    5.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.1296    5.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -1.8426    5.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -1.0259    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.6710    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.0500    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.3059    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3845    1.7507   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.5944   -1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.4985   -1.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    2.1843   -2.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    2.0420   -3.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    1.1426   -2.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    0.8891   -4.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9689   -0.4954   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.5773   -5.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5087    2.0045   -6.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.6762   -7.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.1692   -8.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.0653   -9.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    3.5165  -10.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.3666   -8.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    2.8771   -7.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.2334   -6.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    2.6791   -4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.1926    0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7165    3.5674    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.6788    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    1.0062   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.5696    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.8567    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    1.1057    2.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9277    0.3389    3.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    2.3022    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    3.3325    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    3.3958    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    4.4242   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    5.4394   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    5.3743    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    6.3826    0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    4.3551    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.9727   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.1359   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.6134   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -4.6939   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -4.2907   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -3.2843    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.4417    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.6283    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.7250    3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -3.0786    4.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -2.8155    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -4.2206    5.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -4.5509    5.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -6.5020    4.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -7.9977    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -8.0792    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -6.9488   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -5.0149    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -4.1497    3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -1.1338    6.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.2081   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.3786    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.8591   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    2.9184   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    1.7094   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.1850   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.2948   -4.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.7451   -5.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.9168   -5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    0.9970   -6.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    1.8591   -9.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    4.0379   -8.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.1341   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.2499   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    4.0447    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    3.6574    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.1590   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.0634   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.4357   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    0.4789    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.4119    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.1254    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.6267    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    1.8543    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    2.6313    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    4.4915   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    6.2486   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    6.3568    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    4.3539    2.2632 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 36 45  1  0
 27 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 20 12  1  0
 45 32  1  0
 61 55  1  0
 20 15  1  0
 43 37  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  6
  6 70  1  0
  9 71  1  0
 10 72  1  6
 11 73  1  0
 11 74  1  0
 13 75  1  0
 14 76  1  0
 16 77  1  0
 17 78  1  0
 18 79  1  0
 19 80  1  0
 23 81  1  0
 26 82  1  0
 27 83  1  1
 30 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  0
 36 90  1  6
 38 91  1  0
 39 92  1  0
 42 93  1  0
 46 94  1  6
 47 95  1  0
 47 96  1  0
 47 97  1  0
 49 98  1  0
 49 99  1  0
 49100  1  0
 52101  1  6
 53102  1  0
 53103  1  0
 54104  1  0
 54105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 60109  1  0
 61110  1  0
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       2.209  -1.689  -2.518  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.420  -2.553  -1.492  0.00  0.00           S+0
HETATM    3  C   UNK     0       2.719  -3.796  -0.461  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.101  -3.438   0.804  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.024  -2.467   1.027  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.661  -2.651   2.513  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.704  -2.716   2.873  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.584  -2.564   1.958  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.147  -2.937   4.179  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.530  -2.994   4.544  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.987  -4.340   5.057  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.832  -5.396   4.085  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.868  -6.367   3.971  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.140  -7.171   2.898  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.263  -6.710   2.342  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.934  -7.221   1.229  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.095  -6.566   0.857  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.593  -5.470   1.522  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.888  -5.004   2.620  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.733  -5.622   3.029  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.925  -1.930   5.498  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.089  -1.130   5.934  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.236  -1.843   5.895  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.418  -1.026   0.965  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.137  -0.671   1.983  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.127  -0.050   0.021  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.646   1.306   0.269  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.385   1.751  -0.909  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.707   2.594  -1.748  0.00  0.00           O+0
HETATM   30  N   UNK     0       3.656   1.498  -1.400  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.034   2.184  -2.611  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.154   2.042  -3.253  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.302   1.143  -2.915  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.996   0.889  -4.293  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.969  -0.495  -4.469  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.119   1.577  -5.229  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.509   2.005  -6.503  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.593   1.676  -7.220  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.848   2.169  -8.496  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.920   3.065  -9.080  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.134   3.517 -10.227  0.00  0.00           O+0
HETATM   42  N   UNK     0       5.858   3.367  -8.338  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.642   2.877  -7.119  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.581   3.233  -6.491  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.594   2.679  -4.421  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.363   2.193   0.236  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.717   3.567   0.501  0.00  0.00           C+0
HETATM   48  N   UNK     0      -0.851   1.679   0.588  0.00  0.00           N+0
HETATM   49  C   UNK     0      -1.717   1.006  -0.474  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.428   1.570   1.875  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.768   1.857   2.874  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.849   1.106   2.019  0.00  0.00           C+0
HETATM   53  N   UNK     0      -2.928   0.339   3.256  0.00  0.00           N+0
HETATM   54  C   UNK     0      -3.782   2.302   2.301  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.765   3.333   1.271  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.585   3.396   0.162  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.460   4.424  -0.754  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.510   5.439  -0.606  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.694   5.374   0.502  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.727   6.383   0.682  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.816   4.355   1.410  0.00  0.00           C+0
HETATM   62  H   UNK     0       1.167  -1.973  -2.230  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.334  -2.136  -3.563  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.355  -0.613  -2.529  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.428  -4.694  -0.334  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.871  -4.291  -1.096  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.931  -3.284   1.620  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.679  -4.442   1.232  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.131  -2.628   0.482  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.442  -2.725   3.146  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.410  -3.079   4.931  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.118  -2.816   3.603  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.032  -4.221   5.424  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.325  -4.551   5.942  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.018  -6.502   4.622  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.547  -7.998   2.605  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.584  -8.079   0.664  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.626  -6.949  -0.008  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.502  -5.015   1.171  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.273  -4.150   3.143  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.534  -1.134   6.566  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.565  -0.208  -0.805  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.162   1.379   1.176  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.312   0.859  -0.957  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.311   2.918  -3.042  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.981   1.709  -2.243  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.957   0.185  -2.476  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.002   1.295  -4.157  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.705  -0.745  -5.411  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.209   0.917  -5.390  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.286   0.997  -6.768  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.739   1.859  -9.009  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.111   4.038  -8.716  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.248   2.134  -0.995  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.598   4.250  -0.400  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.234   4.045   1.386  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.837   3.657   0.690  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.278   1.159  -1.455  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.814  -0.063  -0.193  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.703   1.436  -0.480  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.196   0.479   1.205  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.672  -0.412   3.163  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.992  -0.125   3.447  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.606   2.627   3.324  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.822   1.854   2.296  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.318   2.631   0.038  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.097   4.492  -1.646  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.387   6.249  -1.317  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.116   6.357   1.490  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.149   4.354   2.263  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   24   69                                             
CONECT    6    5    7   70                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   71                                                  
CONECT   10    9   11   21   72                                             
CONECT   11   10   12   73   74                                             
CONECT   12   11   13   20                                                  
CONECT   13   12   14   75                                                  
CONECT   14   13   15   76                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   77                                                  
CONECT   17   16   18   78                                                  
CONECT   18   17   19   79                                                  
CONECT   19   18   20   80                                                  
CONECT   20   19   12   15                                                  
CONECT   21   10   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   81                                                       
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   82                                                  
CONECT   27   26   28   46   83                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   84                                                  
CONECT   31   30   32   85                                                  
CONECT   32   31   33   45                                                  
CONECT   33   32   34   86   87                                             
CONECT   34   33   35   36   88                                             
CONECT   35   34   89                                                       
CONECT   36   34   37   45   90                                             
CONECT   37   36   38   43                                                  
CONECT   38   37   39   91                                                  
CONECT   39   38   40   92                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   93                                                  
CONECT   43   42   44   37                                                  
CONECT   44   43                                                            
CONECT   45   36   32                                                       
CONECT   46   27   47   48   94                                             
CONECT   47   46   95   96   97                                             
CONECT   48   46   49   50                                                  
CONECT   49   48   98   99  100                                             
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54  101                                             
CONECT   53   52  102  103                                                  
CONECT   54   52   55  104  105                                             
CONECT   55   54   56   61                                                  
CONECT   56   55   57  106                                                  
CONECT   57   56   58  107                                                  
CONECT   58   57   59  108                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59  109                                                       
CONECT   61   59   55  110                                                  
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   23                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   42                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
CONECT  100   49                                                            
CONECT  101   52                                                            
CONECT  102   53                                                            
CONECT  103   53                                                            
CONECT  104   54                                                            
CONECT  105   54                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
CONECT  108   58                                                            
CONECT  109   60                                                            
CONECT  110   61                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  228    0
END

RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
    2.2090   -1.6889   -2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.5534   -1.4924 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -3.7963   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -3.4384    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -2.4672    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6612   -2.6509    2.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -2.7160    2.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.5639    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.9374    4.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -2.9939    4.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9874   -4.3399    5.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -5.3965    4.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -6.3674    3.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -7.1711    2.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628   -6.7101    2.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -7.2215    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -6.5661    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -5.4695    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -5.0042    2.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -5.6218    3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -1.9298    5.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -1.1296    5.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357   -1.8426    5.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -1.0259    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.6710    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.0500    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.3059    0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3845    1.7507   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.5944   -1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.4985   -1.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    2.1843   -2.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    2.0420   -3.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    1.1426   -2.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    0.8891   -4.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9689   -0.4954   -4.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    1.5773   -5.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5087    2.0045   -6.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.6762   -7.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8476    2.1692   -8.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.0653   -9.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    3.5165  -10.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.3666   -8.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    2.8771   -7.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    3.2334   -6.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    2.6791   -4.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.1926    0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7165    3.5674    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513    1.6788    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    1.0062   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.5696    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.8567    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    1.1057    2.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9277    0.3389    3.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    2.3022    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    3.3325    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    3.3958    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    4.4242   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    5.4394   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941    5.3743    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    6.3826    0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    4.3551    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.9727   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.1359   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -0.6134   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -4.6939   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -4.2907   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -3.2843    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -4.4417    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.6283    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.7250    3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -3.0786    4.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -2.8155    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -4.2206    5.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -4.5509    5.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -6.5020    4.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -7.9977    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -8.0792    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264   -6.9488   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -5.0149    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -4.1497    3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -1.1338    6.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.2081   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.3786    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.8591   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    2.9184   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    1.7094   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.1850   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.2948   -4.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.7451   -5.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.9168   -5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    0.9970   -6.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    1.8591   -9.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    4.0379   -8.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.1341   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    4.2499   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    4.0447    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    3.6574    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.1590   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -0.0634   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.4357   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    0.4789    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -0.4119    3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.1254    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    2.6267    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218    1.8543    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181    2.6313    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    4.4915   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    6.2486   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    6.3568    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    4.3539    2.2632 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 36 45  1  0
 27 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 20 12  1  0
 45 32  1  0
 61 55  1  0
 20 15  1  0
 43 37  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  4 68  1  0
  5 69  1  6
  6 70  1  0
  9 71  1  0
 10 72  1  6
 11 73  1  0
 11 74  1  0
 13 75  1  0
 14 76  1  0
 16 77  1  0
 17 78  1  0
 18 79  1  0
 19 80  1  0
 23 81  1  0
 26 82  1  0
 27 83  1  1
 30 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  0
 36 90  1  6
 38 91  1  0
 39 92  1  0
 42 93  1  0
 46 94  1  6
 47 95  1  0
 47 96  1  0
 47 97  1  0
 49 98  1  0
 49 99  1  0
 49100  1  0
 52101  1  6
 53102  1  0
 53103  1  0
 54104  1  0
 54105  1  0
 56106  1  0
 57107  1  0
 58108  1  0
 60109  1  0
 61110  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({[1-({2-[2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2E,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoate	Generator
2-({[1-({2-[2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2E,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoate	Generator
2-({[1-({2-[2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2E,4R,5R)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene]methyl}-C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}amino)-3-(1H-indol-3-yl)propanoic acid	Generator

Chemical Formula

C₄₀H₄₉N₉O₁₁S

Average Mass

863.9400 Da

Monoisotopic Mass

863.32722 Da

IUPAC Name

(2S)-2-({[(1R)-1-{[(1R)-2-[(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2E,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-({[(1R)-1-{[(1R)-2-[(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamido]-1-({[(2E,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl}carbamoyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}amino)-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(=O)NC(C(C)N(C)C(=O)C(N)CC1=CC(O)=CC=C1)C(=O)N\C=C1/C[C@@H](O)[C@@H](O1)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C40H49N9O11S/c1-21(48(2)36(55)27(41)16-22-7-6-8-24(50)15-22)33(35(54)43-20-25-18-31(51)37(60-25)49-13-11-32(52)46-40(49)59)47-34(53)29(12-14-61-3)44-39(58)45-30(38(56)57)17-23-19-42-28-10-5-4-9-26(23)28/h4-11,13,15,19-21,27,29-31,33,37,42,50-51H,12,14,16-18,41H2,1-3H3,(H,43,54)(H,47,53)(H,56,57)(H2,44,45,58)(H,46,52,59)/b25-20+/t21?,27?,29?,30?,31-,33?,37-/m1/s1

InChI Key

JTNZPPUDLUHMKK-OXOXDDDLSA-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 sp.	NPAtlas	17420567

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
Indolyl carboxylic acid derivative
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyrimidone
Aralkylamine
Benzenoid
Hydropyrimidine
Fatty amide
N-acyl-amine
Monocyclic benzene moiety
Pyrimidine
Fatty acyl
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Tertiary carboxylic acid amide
Pyrrole
Amino acid or derivatives
Carbonic acid derivative
Carboxamide group
Urea
Amino acid
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Sulfenyl compound
Dialkylthioether
Thioether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Alcohol
Primary amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.96	ALOGPS
logP	-3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	297.85 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	221.3 m³·mol⁻¹	ChemAxon
Polarizability	87.64 Å³	ChemAxon
Number of Rings	5	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

NPA001954

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28482389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57395472

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xie Y, Chen R, Si S, Sun C, Xu H: A new nucleosidyl-peptide antibiotic, sansanmycin. J Antibiot (Tokyo). 2007 Feb;60(2):158-61. doi: 10.1038/ja.2007.16. [PubMed:17420567 ]
Shi Y, Wang X, He N, Xie Y, Hong B: Rescrutiny of the sansanmycin biosynthetic gene cluster leads to the discovery of a novel sansanmycin analogue with more potency against Mycobacterium tuberculosis. J Antibiot (Tokyo). 2019 Oct;72(10):769-774. doi: 10.1038/s41429-019-0210-z. Epub 2019 Jul 24. [PubMed:31341273 ]
Niro G, Weck SC, Ducho C: Merging Natural Products: Muraymycin-Sansanmycin Hybrid Structures as Novel Scaffolds for Potential Antibacterial Agents. Chemistry. 2020 Dec 15;26(70):16875-16887. doi: 10.1002/chem.202003387. Epub 2020 Nov 16. [PubMed:32897546 ]
Jiang ZB, Ren WC, Shi YY, Li XX, Lei X, Fan JH, Zhang C, Gu RJ, Wang LF, Xie YY, Hong B: Structure-based manual screening and automatic networking for systematically exploring sansanmycin analogues using high performance liquid chromatography tandem mass spectroscopy. J Pharm Biomed Anal. 2018 Sep 5;158:94-105. doi: 10.1016/j.jpba.2018.05.024. Epub 2018 May 18. [PubMed:29885606 ]
Wang SS, Zhang NN, He N, Guo WQ, Lei X, Cai Q, Hong B, Xie YY: Exploiting Substrate Diversity of NRPS Led to the Generation of New Sansanmycin Analogs. Nat Prod Commun. 2017 May;12(5):781-783. [PubMed:30496665 ]

Showing NP-Card for Sansanmycin (NP0006990)

MOL for NP0006990 (Sansanmycin)

3D MOL for NP0006990 (Sansanmycin)

3D SDF for NP0006990 (Sansanmycin)

3D-SDF for NP0006990 (Sansanmycin)

PDB for NP0006990 (Sansanmycin)

3D PDB for NP0006990 (Sansanmycin)

SMILES for NP0006990 (Sansanmycin)

INCHI for NP0006990 (Sansanmycin)

Structure for NP0006990 (Sansanmycin)

3D Structure for NP0006990 (Sansanmycin)