NP-MRD: Showing NP-Card for Bagougeramine B (NP0021229)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:30:24 UTC

Updated at

2021-07-15 17:35:47 UTC

NP-MRD ID

NP0021229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bagougeramine B

Provided By

NPAtlas

Description

Bagougeramine B is found in Bacillus and Bacillus circulans TB-2125. Bagougeramine B was first documented in 1986 (PMID: 3759654). Based on a literature review very few articles have been published on (2R,3S,4S,5R,6R)-N-{3-[(4-aminobutyl)amino]propyl}-3-{[(2R)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxane-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

 87 88  0  0  0  0            999 V2000
   -3.5655    0.9336   -6.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.8789   -5.8603 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3497    2.6362   -4.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3875    1.7996   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.5533   -3.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    2.3229   -2.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    1.3838   -1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5778    1.7479   -0.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6183    3.0475    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620    3.8475    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585    5.2299    0.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    3.5890    2.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    1.5560   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    2.7383   -0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.6107    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    0.9287    1.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8421    0.7520    3.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9425    2.0005    3.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.0383    3.7570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9573   -0.0991    5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.2799    3.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3570   -2.1285    3.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.6016    4.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.3664    5.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.7362    5.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -4.5785    5.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -4.2485    4.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -3.4763    3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -4.0372    3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -1.0582    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.1661    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1708    0.2064   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    1.2133   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.8796   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.8385   -2.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9200   -2.1023   -2.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1879   -2.1253   -1.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9240   -0.9118   -2.0928 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.1568   -0.7742   -1.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1804   -1.8070   -1.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4558   -1.6560   -1.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1415   -0.3256   -1.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4849   -0.1063   -2.6025 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7349   -0.0805   -5.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.3319   -5.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.7033   -7.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    1.4328   -5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    3.0390   -4.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    3.5070   -4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    3.3380   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.3553   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.9631    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    1.5082   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    5.7826    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    5.6108    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    3.5081    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981    3.4767    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.3420    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    2.0312    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.1706    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    1.9992    4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.6681    3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.0381    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -1.7688    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.5289    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.8981    5.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -5.3875    6.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -4.3655    5.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.7964    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.7168   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.0317   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.7651   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -2.0319   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.9960   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.1582   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -3.0221   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.9611   -3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.2343   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -0.7920   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -2.8204   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -1.6845   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -2.4474   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.8228    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.5361   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -0.3711   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -0.9579   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -0.1111   -3.1764 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  2  0  0  0  0
  4  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  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 16  1  0  0  0  0
 28 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  6  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  1  0  0  0
 17 60  1  6  0  0  0
 18 61  1  0  0  0  0
 19 62  1  1  0  0  0
 20 63  1  0  0  0  0
 21 64  1  6  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 31 69  1  1  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
M  END

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
   -3.5655    0.9336   -6.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.8789   -5.8603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    2.6362   -4.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    1.7996   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.5533   -3.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    2.3229   -2.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    1.3838   -1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5778    1.7479   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    3.0475    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620    3.8475    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585    5.2299    0.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    3.5890    2.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    1.5560   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    2.7383   -0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.6107    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    0.9287    1.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8421    0.7520    3.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9425    2.0005    3.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.0383    3.7570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9573   -0.0991    5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.2799    3.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3570   -2.1285    3.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.6016    4.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.3664    5.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.7362    5.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -4.5785    5.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -4.2485    4.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -3.4763    3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -4.0372    3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -1.0582    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.1661    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1708    0.2064   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    1.2133   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.8796   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.8385   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -2.1023   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -2.1253   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -0.9118   -2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -0.7742   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804   -1.8070   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -1.6560   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -0.3256   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   -0.1063   -2.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -0.0805   -5.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.3319   -5.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.7033   -7.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    1.4328   -5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    3.0390   -4.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    3.5070   -4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    3.3380   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.3553   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.9631    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    1.5082   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    5.7826    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    5.6108    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    3.5081    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981    3.4767    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.3420    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    2.0312    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.1706    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    1.9992    4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.6681    3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.0381    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -1.7688    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.5289    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.8981    5.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -5.3875    6.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -4.3655    5.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.7964    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.7168   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.0317   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.7651   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -2.0319   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.9960   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.1582   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -3.0221   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.9611   -3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.2343   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -0.7920   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -2.8204   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -1.6845   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -2.4474   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.8228    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.5361   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -0.3711   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -0.9579   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -0.1111   -3.1764 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 31 16  1  0
 28 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  6 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 15 58  1  0
 16 59  1  1
 17 60  1  6
 18 61  1  0
 19 62  1  1
 20 63  1  0
 21 64  1  6
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  1
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
M  END


  Mrv1652307042107583D          

 87 88  0  0  0  0            999 V2000
   -3.5655    0.9336   -6.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.8789   -5.8603 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3497    2.6362   -4.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3875    1.7996   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.5533   -3.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    2.3229   -2.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    1.3838   -1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5778    1.7479   -0.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6183    3.0475    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620    3.8475    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585    5.2299    0.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    3.5890    2.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    1.5560   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    2.7383   -0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.6107    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    0.9287    1.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8421    0.7520    3.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9425    2.0005    3.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.0383    3.7570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9573   -0.0991    5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.2799    3.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3570   -2.1285    3.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.6016    4.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.3664    5.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.7362    5.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -4.5785    5.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -4.2485    4.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -3.4763    3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -4.0372    3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -1.0582    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.1661    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1708    0.2064   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    1.2133   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.8796   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.8385   -2.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9200   -2.1023   -2.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1879   -2.1253   -1.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9240   -0.9118   -2.0928 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.1568   -0.7742   -1.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1804   -1.8070   -1.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4558   -1.6560   -1.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1415   -0.3256   -1.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4849   -0.1063   -2.6025 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7349   -0.0805   -5.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.3319   -5.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.7033   -7.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    1.4328   -5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    3.0390   -4.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    3.5070   -4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    3.3380   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.3553   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.9631    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    1.5082   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    5.7826    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    5.6108    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    3.5081    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981    3.4767    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.3420    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    2.0312    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.1706    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    1.9992    4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.6681    3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.0381    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -1.7688    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.5289    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.8981    5.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -5.3875    6.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -4.3655    5.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.7964    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.7168   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.0317   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.7651   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -2.0319   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.9960   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.1582   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -3.0221   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.9611   -3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.2343   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -0.7920   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -2.8204   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -1.6845   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -2.4474   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.8228    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.5361   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -0.3711   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -0.9579   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -0.1111   -3.1764 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  2  0  0  0  0
  4  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  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 16  1  0  0  0  0
 28 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  6  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  1  0  0  0
 17 60  1  6  0  0  0
 18 61  1  0  0  0  0
 19 62  1  1  0  0  0
 20 63  1  0  0  0  0
 21 64  1  6  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 31 69  1  1  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C([H])([H])[H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]1([H])O[H])N1C([H])=C([H])C(=NC1=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H44N12O7/c1-29-12-15(37)33-13(11-32-23(27)28)20(40)35-16-17(38)18(39)22(36-10-5-14(26)34-24(36)42)43-19(16)21(41)31-9-4-8-30-7-3-2-6-25/h5,10,13,16-19,22,29-30,38-39H,2-4,6-9,11-12,25H2,1H3,(H,31,41)(H,33,37)(H,35,40)(H2,26,34,42)(H4,27,28,32)/t13-,16+,17+,18-,19-,22-/m1/s1

> <INCHI_KEY>
LCASODQCASDDLN-MBVCZAKJSA-N

> <FORMULA>
C24H44N12O7

> <MOLECULAR_WEIGHT>
612.693

> <EXACT_MASS>
612.345591805

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.25386742543037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{3-[(4-aminobutyl)amino]propyl}-3-[(2R)-3-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]propanamido]-4,5-dihydroxyoxane-2-carboxamide

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-7.578755172471757

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.455163482702819

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90212142805996

> <JCHEM_PKA_STRONGEST_BASIC>
11.2303467633986

> <JCHEM_POLAR_SURFACE_AREA>
310.1599999999999

> <JCHEM_REFRACTIVITY>
152.29919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-N-{3-[(4-aminobutyl)amino]propyl}-3-[(2R)-3-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]propanamido]-4,5-dihydroxyoxane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 88  0  0  0  0  0  0  0  0999 V2000
   -3.5655    0.9336   -6.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.8789   -5.8603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    2.6362   -4.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    1.7996   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.5533   -3.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    2.3229   -2.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    1.3838   -1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5778    1.7479   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    3.0475    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620    3.8475    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585    5.2299    0.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    3.5890    2.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    1.5560   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    2.7383   -0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.6107    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    0.9287    1.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8421    0.7520    3.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9425    2.0005    3.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.0383    3.7570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9573   -0.0991    5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.2799    3.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3570   -2.1285    3.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.6016    4.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.3664    5.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.7362    5.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -4.5785    5.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -4.2485    4.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -3.4763    3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -4.0372    3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -1.0582    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.1661    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1708    0.2064   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    1.2133   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.8796   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.8385   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -2.1023   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -2.1253   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -0.9118   -2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -0.7742   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804   -1.8070   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -1.6560   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -0.3256   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   -0.1063   -2.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -0.0805   -5.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.3319   -5.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.7033   -7.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    1.4328   -5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    3.0390   -4.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    3.5070   -4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    3.3380   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.3553   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.9631    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    1.5082   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    5.7826    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    5.6108    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    3.5081    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981    3.4767    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.3420    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    2.0312    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.1706    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    1.9992    4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.6681    3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.0381    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -1.7688    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.5289    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.8981    5.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -5.3875    6.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -4.3655    5.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.7964    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.7168   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.0317   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.7651   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -2.0319   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.9960   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.1582   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -3.0221   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.9611   -3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.2343   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -0.7920   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -2.8204   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -1.6845   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -2.4474   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.8228    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.5361   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -0.3711   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -0.9579   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -0.1111   -3.1764 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 31 16  1  0
 28 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  6 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 15 58  1  0
 16 59  1  1
 17 60  1  6
 18 61  1  0
 19 62  1  1
 20 63  1  0
 21 64  1  6
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  1
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  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      -3.566   0.934  -6.199  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.595   1.879  -5.860  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.350   2.636  -4.657  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.388   1.800  -3.418  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.589   0.553  -3.640  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.219   2.323  -2.125  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.264   1.384  -1.001  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.578   1.748  -0.280  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.618   3.047   0.158  0.00  0.00           N+0
HETATM   10  C   UNK     0      -6.062   3.848   0.961  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.659   5.230   0.858  0.00  0.00           N+0
HETATM   12  N   UNK     0      -6.976   3.589   2.051  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.116   1.556  -0.095  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.589   2.738  -0.142  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.557   0.611   0.769  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.418   0.929   1.601  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.842   0.752   3.020  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.942   2.001   3.625  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.694   0.038   3.757  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.957  -0.099   5.113  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.549  -1.280   3.038  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.357  -2.128   3.776  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.350  -1.602   4.554  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.243  -2.366   5.260  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.163  -3.736   5.204  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.071  -4.579   5.923  0.00  0.00           N+0
HETATM   27  N   UNK     0       1.185  -4.248   4.439  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.328  -3.476   3.761  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.560  -4.037   3.069  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.018  -1.058   1.801  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.195   0.166   1.230  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.171   0.206  -0.204  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.100   1.213  -0.874  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.822  -0.880  -0.806  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.174  -0.839  -2.199  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.920  -2.102  -2.612  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.188  -2.125  -1.766  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.924  -0.912  -2.093  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.157  -0.774  -1.368  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.180  -1.807  -1.775  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.456  -1.656  -1.016  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.142  -0.326  -1.205  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.485  -0.106  -2.603  0.00  0.00           N+0
HETATM   44  H   UNK     0      -3.735  -0.081  -5.713  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.590   1.332  -5.859  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.538   0.703  -7.290  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.515   1.433  -5.930  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.289   3.039  -4.794  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.002   3.507  -4.617  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.074   3.338  -1.988  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.328   0.355  -1.357  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.720   0.963   0.509  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.398   1.508  -1.025  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.952   5.783   0.061  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.077   5.611   1.615  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.631   3.508   3.033  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.998   3.477   1.891  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.958  -0.342   0.826  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.177   2.031   1.450  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.782   0.171   3.127  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.741   1.999   4.244  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.205   0.668   3.579  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.256  -1.038   5.259  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.569  -1.769   2.978  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.454  -0.529   4.626  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.000  -1.898   5.855  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.751  -5.388   6.483  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.080  -4.365   5.874  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.662   0.796   1.694  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.056  -1.717  -0.248  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.851   0.032  -2.325  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.290  -0.765  -2.882  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.241  -2.032  -3.669  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.337  -2.996  -2.379  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.986  -2.158  -0.693  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.771  -3.022  -2.055  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.173  -0.961  -3.113  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.570   0.234  -1.659  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.051  -0.792  -0.273  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.772  -2.820  -1.548  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.375  -1.685  -2.865  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.166  -2.447  -1.367  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.321  -1.823   0.073  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.561   0.536  -0.872  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.081  -0.371  -0.610  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.044  -0.958  -2.900  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.620  -0.111  -3.176  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47                                                  
CONECT    3    2    4   48   49                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   50                                                  
CONECT    7    6    8   13   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   54   55                                                  
CONECT   12   10   56   57                                                  
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   58                                                  
CONECT   16   15   17   31   59                                             
CONECT   17   16   18   19   60                                             
CONECT   18   17   61                                                       
CONECT   19   17   20   21   62                                             
CONECT   20   19   63                                                       
CONECT   21   19   22   30   64                                             
CONECT   22   21   23   28                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   25   66                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   67   68                                                  
CONECT   27   25   28                                                       
CONECT   28   27   29   22                                                  
CONECT   29   28                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   16   69                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   70                                                  
CONECT   35   34   36   71   72                                             
CONECT   36   35   37   73   74                                             
CONECT   37   36   38   75   76                                             
CONECT   38   37   39   77                                                  
CONECT   39   38   40   78   79                                             
CONECT   40   39   41   80   81                                             
CONECT   41   40   42   82   83                                             
CONECT   42   41   43   84   85                                             
CONECT   43   42   86   87                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   31                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  176    0
END

RDKit          3D

87 88  0  0  0  0  0  0  0  0999 V2000
   -3.5655    0.9336   -6.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.8789   -5.8603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    2.6362   -4.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    1.7996   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.5533   -3.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186    2.3229   -2.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    1.3838   -1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5778    1.7479   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    3.0475    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620    3.8475    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6585    5.2299    0.8583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9756    3.5890    2.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    1.5560   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    2.7383   -0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.6107    0.7694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184    0.9287    1.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8421    0.7520    3.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9425    2.0005    3.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    0.0383    3.7570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9573   -0.0991    5.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.2799    3.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3570   -2.1285    3.7764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.6016    4.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.3664    5.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.7362    5.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -4.5785    5.9226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -4.2485    4.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -3.4763    3.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -4.0372    3.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175   -1.0582    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.1661    1.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1708    0.2064   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    1.2133   -0.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -0.8796   -0.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.8385   -2.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -2.1023   -2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -2.1253   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -0.9118   -2.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568   -0.7742   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804   -1.8070   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -1.6560   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415   -0.3256   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   -0.1063   -2.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -0.0805   -5.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.3319   -5.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.7033   -7.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    1.4328   -5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    3.0390   -4.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    3.5070   -4.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    3.3380   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.3553   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    0.9631    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    1.5082   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    5.7826    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    5.6108    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306    3.5081    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981    3.4767    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.3420    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    2.0312    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    0.1706    3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    1.9992    4.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.6681    3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.0381    5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -1.7688    2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -0.5289    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.8981    5.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -5.3875    6.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -4.3655    5.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.7964    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.7168   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.0317   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.7651   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -2.0319   -3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.9960   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -2.1582   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -3.0221   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.9611   -3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.2343   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   -0.7920   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -2.8204   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -1.6845   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1657   -2.4474   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.8228    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.5361   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811   -0.3711   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -0.9579   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -0.1111   -3.1764 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 31 16  1  0
 28 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  6 50  1  0
  7 51  1  6
  8 52  1  0
  8 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 15 58  1  0
 16 59  1  1
 17 60  1  6
 18 61  1  0
 19 62  1  1
 20 63  1  0
 21 64  1  6
 23 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 31 69  1  1
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S,4S,5R,6R)-N-{3-[(4-aminobutyl)amino]propyl}-3-{[(2R)-3-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}propylidene]amino}-4,5-dihydroxy-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxane-2-carboximidate	Generator

Chemical Formula

C₂₄H₄₄N₁₂O₇

Average Mass

612.6930 Da

Monoisotopic Mass

612.34559 Da

IUPAC Name

(2R,3S,4S,5R,6R)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{3-[(4-aminobutyl)amino]propyl}-3-[(2R)-3-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]propanamido]-4,5-dihydroxyoxane-2-carboxamide

Traditional Name

(2R,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-N-{3-[(4-aminobutyl)amino]propyl}-3-[(2R)-3-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]propanamido]-4,5-dihydroxyoxane-2-carboxamide

CAS Registry Number

Not Available

SMILES

CNCC(=O)N[C@H](CN=C(N)N)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1C(=O)NCCCNCCCCN)N1C=CC(N)=NC1=O

InChI Identifier

InChI=1S/C24H44N12O7/c1-29-12-15(37)33-13(11-32-23(27)28)20(40)35-16-17(38)18(39)22(36-10-5-14(26)34-24(36)42)43-19(16)21(41)31-9-4-8-30-7-3-2-6-25/h5,10,13,16-19,22,29-30,38-39H,2-4,6-9,11-12,25H2,1H3,(H,31,41)(H,33,37)(H,35,40)(H2,26,34,42)(H4,27,28,32)/t13-,16+,17+,18-,19-,22-/m1/s1

InChI Key

LCASODQCASDDLN-MBVCZAKJSA-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
Bacillus	NPAtlas	3759654
Bacillus circulans TB-2125	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-7.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	11.23	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.16 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	152.3 m³·mol⁻¹	ChemAxon
Polarizability	63.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020844

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takahashi A, Ikeda D, Naganawa H, Okami Y, Umezawa H: Bagougeramines A and B, new nucleoside antibiotics produced by a strain of Bacillus circulans. II. Physico-chemical properties and structure determination. J Antibiot (Tokyo). 1986 Aug;39(8):1041-6. doi: 10.7164/antibiotics.39.1041. [PubMed:3759654 ]

Showing NP-Card for Bagougeramine B (NP0021229)

MOL for NP0021229 (Bagougeramine B)

3D MOL for NP0021229 (Bagougeramine B)

3D SDF for NP0021229 (Bagougeramine B)

3D-SDF for NP0021229 (Bagougeramine B)

PDB for NP0021229 (Bagougeramine B)

3D PDB for NP0021229 (Bagougeramine B)

SMILES for NP0021229 (Bagougeramine B)

INCHI for NP0021229 (Bagougeramine B)

Structure for NP0021229 (Bagougeramine B)

3D Structure for NP0021229 (Bagougeramine B)