NP-MRD: Showing NP-Card for Guadinomine D (NP0007788)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:34:24 UTC

Updated at

2021-07-15 16:58:33 UTC

NP-MRD ID

NP0007788

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guadinomine D

Provided By

NPAtlas

Description

Guadinomine D is found in Streptomyces sp. K01-0509. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-({3-amino-1,6,7-trihydroxy-8-[1-(C-hydroxycarbonimidoyl)-2-iminoimidazolidin-4-yl]-2-[(1-hydroxyethylidene)amino]octylidene}amino)-1-hydroxypropylidene]amino}-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 78 78  0  0  0  0            999 V2000
    0.7882   -6.5874   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -5.1320   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -4.6577   -2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -4.3146   -0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -2.8641   -1.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5169   -2.6010   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.3087   -2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.6822   -1.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.5159   -1.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8336   -2.1616   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.0592   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.7728   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    0.2984   -2.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.7087   -2.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740    2.4512   -3.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.8354   -3.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    3.8147   -3.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    2.1738   -1.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0242    1.3059   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    3.6163   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.0334    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4468   -2.4331    0.7318 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3285   -0.6053   -0.3641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5925    0.4218    0.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8291    0.3479    1.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7133    1.4756    2.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.6555    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3181   -0.2969   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.6470    1.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3207    1.6468    2.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    1.4733    3.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4921    2.3507    2.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.2152    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281    1.1170    2.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    3.0390    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    3.4070    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    4.6848    1.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    3.0054    2.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -7.0678   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -6.8789   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -6.9502   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -4.7691   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -2.6387   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.0977   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -2.0299   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -1.6925   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -3.2515   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.9846    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -0.3821   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5225    1.8458   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    4.3790   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    2.1253   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830    1.8359    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989    1.0656   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    0.3580   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    3.6518   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826    4.0168   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    4.2403   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.1215    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -3.0271    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.8342    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.6658   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -0.3499   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.5789    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    1.4115    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -0.5611    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.7220    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.6548    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -0.7884   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -0.3738    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    0.7295    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.5470    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.4479    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    1.8184    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    0.3923    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478    1.0774    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    5.4895    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    4.8664    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 30  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  6  0  0  0
  8 44  1  0  0  0  0
  9 45  1  6  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  6  0  0  0
 17 51  1  0  0  0  0
 18 52  1  1  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 27 68  1  6  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END

     RDKit          3D

 78 78  0  0  0  0  0  0  0  0999 V2000
    0.7882   -6.5874   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -5.1320   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -4.6577   -2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -4.3146   -0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -2.8641   -1.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5169   -2.6010   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.3087   -2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.6822   -1.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.5159   -1.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8336   -2.1616   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.0592   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.7728   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    0.2984   -2.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.7087   -2.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740    2.4512   -3.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.8354   -3.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    3.8147   -3.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    2.1738   -1.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0242    1.3059   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    3.6163   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.0334    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4468   -2.4331    0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.6053   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    0.4218    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.3479    1.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7133    1.4756    2.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.6555    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3181   -0.2969   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.6470    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.6468    2.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    1.4733    3.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    2.3507    2.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.2152    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281    1.1170    2.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    3.0390    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    3.4070    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    4.6848    1.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    3.0054    2.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -7.0678   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -6.8789   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -6.9502   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -4.7691   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -2.6387   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.0977   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -2.0299   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -1.6925   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -3.2515   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.9846    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -0.3821   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5225    1.8458   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    4.3790   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    2.1253   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830    1.8359    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989    1.0656   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    0.3580   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    3.6518   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826    4.0168   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    4.2403   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.1215    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -3.0271    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.8342    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.6658   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -0.3499   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.5789    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    1.4115    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -0.5611    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.7220    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.6548    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -0.7884   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -0.3738    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    0.7295    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.5470    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.4479    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    1.8184    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    0.3923    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478    1.0774    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    5.4895    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    4.8664    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  1  0
 36 38  2  0
 38 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  6
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  6
 17 51  1  0
 18 52  1  1
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  1
 26 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 31 74  1  0
 34 75  1  0
 34 76  1  0
 37 77  1  0
 37 78  1  0
M  END


  Mrv1652307012119533D          

 78 78  0  0  0  0            999 V2000
    0.7882   -6.5874   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -5.1320   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -4.6577   -2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -4.3146   -0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -2.8641   -1.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5169   -2.6010   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.3087   -2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.6822   -1.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.5159   -1.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8336   -2.1616   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.0592   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.7728   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    0.2984   -2.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.7087   -2.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740    2.4512   -3.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.8354   -3.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    3.8147   -3.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    2.1738   -1.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0242    1.3059   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    3.6163   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.0334    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4468   -2.4331    0.7318 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3285   -0.6053   -0.3641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5925    0.4218    0.6456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8291    0.3479    1.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7133    1.4756    2.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.6555    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3181   -0.2969   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.6470    1.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3207    1.6468    2.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    1.4733    3.3488 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4921    2.3507    2.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.2152    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281    1.1170    2.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    3.0390    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    3.4070    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    4.6848    1.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    3.0054    2.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -7.0678   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -6.8789   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -6.9502   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -4.7691   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -2.6387   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.0977   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -2.0299   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -1.6925   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -3.2515   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.9846    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -0.3821   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5225    1.8458   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    4.3790   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    2.1253   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830    1.8359    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989    1.0656   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    0.3580   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    3.6518   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826    4.0168   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    4.2403   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.1215    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -3.0271    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.8342    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.6658   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -0.3499   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.5789    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    1.4115    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -0.5611    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.7220    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.6548    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -0.7884   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -0.3738    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    0.7295    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.5470    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.4479    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    1.8184    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    0.3923    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478    1.0774    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    5.4895    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    4.8664    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 30  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  6  0  0  0
  8 44  1  0  0  0  0
  9 45  1  6  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  6  0  0  0
 17 51  1  0  0  0  0
 18 52  1  1  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  1  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  1  0  0  0
 26 67  1  0  0  0  0
 27 68  1  6  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007788

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H40N8O8/c1-9(2)16(20(36)37)29-18(34)10(3)26-19(35)17(27-11(4)31)13(23)5-6-14(32)15(33)7-12-8-30(22(25)38)21(24)28-12/h9-10,12-17,32-33H,5-8,23H2,1-4H3,(H2,24,28)(H2,25,38)(H,26,35)(H,27,31)(H,29,34)(H,36,37)/t10-,12-,13-,14-,15+,16-,17+/m0/s1

> <INCHI_KEY>
ZPHINSWGSDLJGU-UFDXCKQGSA-N

> <FORMULA>
C22H40N8O8

> <MOLECULAR_WEIGHT>
544.61

> <EXACT_MASS>
544.29691028

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.00368321693588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2R,3S,6S,7R)-3-amino-8-[(4S)-2-amino-1-carbamoyl-4,5-dihydro-1H-imidazol-4-yl]-2-acetamido-6,7-dihydroxyoctanamido]propanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-6.5687880161251195

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.105221134274682

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3800599818414074

> <JCHEM_PKA_STRONGEST_BASIC>
8.088532420814605

> <JCHEM_POLAR_SURFACE_AREA>
275.79

> <JCHEM_REFRACTIVITY>
131.7933

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2R,3S,6S,7R)-3-amino-8-[(4S)-2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl]-2-acetamido-6,7-dihydroxyoctanamido]propanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 78  0  0  0  0  0  0  0  0999 V2000
    0.7882   -6.5874   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -5.1320   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -4.6577   -2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -4.3146   -0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -2.8641   -1.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5169   -2.6010   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.3087   -2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.6822   -1.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.5159   -1.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8336   -2.1616   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.0592   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.7728   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    0.2984   -2.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.7087   -2.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740    2.4512   -3.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.8354   -3.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    3.8147   -3.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    2.1738   -1.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0242    1.3059   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    3.6163   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.0334    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4468   -2.4331    0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.6053   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    0.4218    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.3479    1.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7133    1.4756    2.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.6555    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3181   -0.2969   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.6470    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.6468    2.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    1.4733    3.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    2.3507    2.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.2152    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281    1.1170    2.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    3.0390    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    3.4070    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    4.6848    1.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    3.0054    2.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -7.0678   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -6.8789   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -6.9502   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -4.7691   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -2.6387   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.0977   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -2.0299   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -1.6925   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -3.2515   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.9846    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -0.3821   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5225    1.8458   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    4.3790   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    2.1253   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830    1.8359    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989    1.0656   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    0.3580   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    3.6518   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826    4.0168   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    4.2403   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.1215    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -3.0271    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.8342    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.6658   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -0.3499   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.5789    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    1.4115    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -0.5611    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.7220    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.6548    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -0.7884   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -0.3738    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    0.7295    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.5470    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.4479    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    1.8184    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    0.3923    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478    1.0774    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    5.4895    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    4.8664    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  1  0
 36 38  2  0
 38 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  6
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  6
 17 51  1  0
 18 52  1  1
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  1
 26 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 31 74  1  0
 34 75  1  0
 34 76  1  0
 37 77  1  0
 37 78  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       0.788  -6.587  -1.404  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.733  -5.132  -1.650  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.398  -4.658  -2.596  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.064  -4.315  -0.817  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.148  -2.864  -1.025  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.517  -2.601  -1.594  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.864  -3.309  -2.610  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.451  -1.682  -1.133  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.753  -1.516  -1.809  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.834  -2.162  -0.946  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.029  -0.059  -1.866  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.282   0.773  -1.360  0.00  0.00           O+0
HETATM   13  N   UNK     0      -5.235   0.298  -2.558  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.561   1.709  -2.640  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.474   2.451  -3.299  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.462   1.835  -3.714  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.543   3.815  -3.471  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.856   2.174  -1.231  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.024   1.306  -0.741  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.370   3.616  -1.218  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.134  -2.033   0.176  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.447  -2.433   0.732  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.329  -0.605  -0.364  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.593   0.422   0.646  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.829   0.348   1.470  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.713   1.476   2.358  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.084   0.656   0.691  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.318  -0.297  -0.317  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.317   0.647   1.544  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.321   1.647   2.651  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.697   1.473   3.349  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.492   2.351   2.514  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.858   2.215   2.158  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.628   1.117   2.631  0.00  0.00           N+0
HETATM   35  O   UNK     0       8.439   3.039   1.424  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.621   3.407   2.100  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.074   4.685   1.674  0.00  0.00           N+0
HETATM   38  N   UNK     0       4.374   3.005   2.178  0.00  0.00           N+0
HETATM   39  H   UNK     0       0.091  -7.068  -2.142  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.423  -6.879  -0.399  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.815  -6.950  -1.611  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.595  -4.769  -0.041  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.567  -2.639  -1.858  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.337  -1.098  -0.294  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.733  -2.030  -2.771  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.788  -1.692  -1.228  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.787  -3.252  -1.197  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.550  -1.985   0.112  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.867  -0.382  -2.986  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.523   1.846  -3.217  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.715   4.379  -3.361  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.987   2.125  -0.560  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.583   1.836   0.058  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.699   1.066  -1.565  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.641   0.358  -0.300  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.373   3.652  -0.730  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.483   4.017  -2.238  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.678   4.240  -0.653  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.606  -2.122   0.940  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.977  -3.027   0.059  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.341  -2.834   1.680  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.218  -0.666  -1.081  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.497  -0.350  -1.011  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.327   0.579   1.270  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.671   1.412   0.083  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.991  -0.561   2.044  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.789   1.722   2.502  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.961   1.655   0.198  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.141  -0.788  -0.130  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.414  -0.374   2.045  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.240   0.730   0.909  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.541   1.547   3.405  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.044   0.448   3.219  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.561   1.818   4.367  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.948   0.392   1.967  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.848   1.077   3.640  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.908   5.489   2.314  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.558   4.866   0.773  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
CONECT    5    4    6   21   43                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   44                                                  
CONECT    9    8   10   11   45                                             
CONECT   10    9   46   47   48                                             
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   49                                                  
CONECT   14   13   15   18   50                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   51                                                       
CONECT   18   14   19   20   52                                             
CONECT   19   18   53   54   55                                             
CONECT   20   18   56   57   58                                             
CONECT   21    5   22   23   59                                             
CONECT   22   21   60   61                                                  
CONECT   23   21   24   62   63                                             
CONECT   24   23   25   64   65                                             
CONECT   25   24   26   27   66                                             
CONECT   26   25   67                                                       
CONECT   27   25   28   29   68                                             
CONECT   28   27   69                                                       
CONECT   29   27   30   70   71                                             
CONECT   30   29   31   38   72                                             
CONECT   31   30   32   73   74                                             
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   75   76                                                  
CONECT   35   33                                                            
CONECT   36   32   37   38                                                  
CONECT   37   36   77   78                                                  
CONECT   38   36   30                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

RDKit          3D

78 78  0  0  0  0  0  0  0  0999 V2000
    0.7882   -6.5874   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -5.1320   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -4.6577   -2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -4.3146   -0.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -2.8641   -1.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5169   -2.6010   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -3.3087   -2.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.6822   -1.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -1.5159   -1.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8336   -2.1616   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.0592   -1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.7728   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    0.2984   -2.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.7087   -2.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740    2.4512   -3.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.8354   -3.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    3.8147   -3.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    2.1738   -1.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0242    1.3059   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3702    3.6163   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.0334    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4468   -2.4331    0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.6053   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    0.4218    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.3479    1.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7133    1.4756    2.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    0.6555    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3181   -0.2969   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    0.6470    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.6468    2.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    1.4733    3.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    2.3507    2.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.2152    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281    1.1170    2.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4393    3.0390    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    3.4070    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    4.6848    1.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    3.0054    2.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -7.0678   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -6.8789   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -6.9502   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -4.7691   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -2.6387   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -1.0977   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -2.0299   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -1.6925   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7866   -3.2515   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.9846    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   -0.3821   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5225    1.8458   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    4.3790   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    2.1253   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830    1.8359    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989    1.0656   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407    0.3580   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    3.6518   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4826    4.0168   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    4.2403   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -2.1215    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -3.0271    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.8342    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -0.6658   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967   -0.3499   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    0.5789    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    1.4115    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -0.5611    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.7220    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    1.6548    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -0.7884   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -0.3738    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    0.7295    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.5470    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.4479    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    1.8184    4.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477    0.3923    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8478    1.0774    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    5.4895    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    4.8664    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  1  0
 36 38  2  0
 38 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  6
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  6
 17 51  1  0
 18 52  1  1
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  1
 26 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 31 74  1  0
 34 75  1  0
 34 76  1  0
 37 77  1  0
 37 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-({3-amino-1,6,7-trihydroxy-8-[1-(C-hydroxycarbonimidoyl)-2-iminoimidazolidin-4-yl]-2-[(1-hydroxyethylidene)amino]octylidene}amino)-1-hydroxypropylidene]amino}-3-methylbutanoate	Generator

Chemical Formula

C₂₂H₄₀N₈O₈

Average Mass

544.6100 Da

Monoisotopic Mass

544.29691 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2R,3S,6S,7R)-3-amino-8-[(4S)-2-amino-1-carbamoyl-4,5-dihydro-1H-imidazol-4-yl]-2-acetamido-6,7-dihydroxyoctanamido]propanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2R,3S,6S,7R)-3-amino-8-[(4S)-2-amino-1-carbamoyl-4,5-dihydroimidazol-4-yl]-2-acetamido-6,7-dihydroxyoctanamido]propanamido]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C(NC(C)=O)C(N)CCC(O)C(O)CC1CN(C(N)=O)C(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C22H40N8O8/c1-9(2)16(20(36)37)29-18(34)10(3)26-19(35)17(27-11(4)31)13(23)5-6-14(32)15(33)7-12-8-30(22(25)38)21(24)28-12/h9-10,12-17,32-33H,5-8,23H2,1-4H3,(H2,24,28)(H2,25,38)(H,26,35)(H,27,31)(H,29,34)(H,36,37)/t10-,12?,13?,14?,15?,16-,17?/m0/s1

InChI Key

ZPHINSWGSDLJGU-UFDXCKQGSA-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. K01-0509	NPAtlas	18503202

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	-3.1	ALOGPS
logP	-6.6	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	275.79 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	131.79 m³·mol⁻¹	ChemAxon
Polarizability	56 Å³	ChemAxon
Number of Rings	1	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

NPA001941

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24864280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Guadinomine D (NP0007788)

MOL for NP0007788 (Guadinomine D)

3D MOL for NP0007788 (Guadinomine D)

3D SDF for NP0007788 (Guadinomine D)

3D-SDF for NP0007788 (Guadinomine D)

PDB for NP0007788 (Guadinomine D)

3D PDB for NP0007788 (Guadinomine D)

SMILES for NP0007788 (Guadinomine D)

INCHI for NP0007788 (Guadinomine D)

Structure for NP0007788 (Guadinomine D)

3D Structure for NP0007788 (Guadinomine D)