NP-MRD: Showing NP-Card for Bottromycin A2 acid (NP0021792)

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Record Information

Version

2.0

Created at

2021-01-06 07:03:27 UTC

Updated at

2021-07-15 17:37:18 UTC

NP-MRD ID

NP0021792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bottromycin A2 acid

Provided By

NPAtlas

Description

Bottromycin A2 acid is found in Streptomyces. Based on a literature review very few articles have been published on (3R)-3-{[(2S,3S)-2-{[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-1,4-dihydroxy-14-methyl-10-oxo-3-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}-1-hydroxy-3-phenylbutylidene]amino}-3-(1,3-thiazol-2-yl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

117120  0  0  0  0            999 V2000
   -3.8243   -3.8869    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -2.5499    2.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3099   -2.8532    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -1.5571    2.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0610   -2.0771    1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637   -1.6714    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979   -2.6626    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.4059    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2242   -0.5092   -0.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4182   -1.5927   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356    0.7969   -0.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1795    1.3342   -0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2499    0.1742   -0.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -0.1733   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    0.2252   -2.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.9309   -1.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8810   -0.3312   -0.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.5541   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.6040   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.3407   -1.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2006   -0.1677   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.9102    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    0.0272   -0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -0.5844   -0.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5684    0.5138    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.6068    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    0.3822   -0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8686    1.4941    0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0644    2.3217   -1.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6212    1.5878   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7178    0.9635   -2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135    1.5381   -3.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    0.9839    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    0.0170    0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122   -0.3221    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3785    0.3516    1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817    1.4468    2.0988 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.7054   -0.8655 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9483   -1.4088   -2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -2.4100    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.1031    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -2.7397    2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   -3.7647    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165   -4.1299    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -3.4518   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    1.4440   -2.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0959    0.9099   -3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    2.6199   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    1.9241   -2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918    1.4279    0.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7908    2.8273    0.8545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9533    3.4960    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    3.7265   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    2.8821    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    0.8986    1.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -0.1823    2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    0.0491    3.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -4.6053    3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -3.7397    4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075   -4.2808    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -2.1723    3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -3.2665    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.8905    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -3.6113    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978   -1.6867    3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -2.9610    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7347    0.4119    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8659   -0.6301    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9436   -1.1990   -1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0939   -2.4000   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4460   -1.9556   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0886    1.5008   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1533    0.6778   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8667    2.0688   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984    1.7607   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -1.2971   -2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099   -1.9664   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    0.8260    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -0.5302   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.5998   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.0012    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -0.4406   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267    2.1131    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    2.8590   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7782    3.1427   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    0.6673   -3.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -1.1408    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2846    0.1935    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -2.5119   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -1.8400   -2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702   -0.3332   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264   -1.9029   -2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -1.2820    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -2.4898    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871   -4.2984    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212   -4.9326    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -3.7262   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    1.5733   -3.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.9682   -4.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -0.1465   -3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360    2.7519   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    2.5222   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    3.5396   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    1.7616   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    3.0255   -3.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    1.4145   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    1.7009   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    3.4067    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    3.2369    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    4.5963    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    3.4038   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    3.7568   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    4.7953   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    3.1288    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    3.8018    2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    2.0582    2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504    1.5870    1.9794 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
  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 18 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56  4  1  0  0  0  0
 13  8  1  0  0  0  0
 37 33  1  0  0  0  0
 45 40  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  1  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  3 64  1  0  0  0  0
  4 65  1  1  0  0  0
  5 66  1  0  0  0  0
  8 67  1  1  0  0  0
  9 68  1  1  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 11 73  1  0  0  0  0
 12 74  1  0  0  0  0
 12 75  1  0  0  0  0
 16 76  1  0  0  0  0
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 19 78  1  0  0  0  0
 20 79  1  6  0  0  0
 23 80  1  0  0  0  0
 24 81  1  1  0  0  0
 27 82  1  0  0  0  0
 28 83  1  1  0  0  0
 29 84  1  0  0  0  0
 29 85  1  0  0  0  0
 32 86  1  0  0  0  0
 35 87  1  0  0  0  0
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 38 89  1  6  0  0  0
 39 90  1  0  0  0  0
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 41 93  1  0  0  0  0
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 48101  1  0  0  0  0
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 50107  1  6  0  0  0
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 52110  1  0  0  0  0
 53111  1  0  0  0  0
 53112  1  0  0  0  0
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 54114  1  0  0  0  0
 54115  1  0  0  0  0
 54116  1  0  0  0  0
 55117  1  0  0  0  0
M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
   -3.8243   -3.8869    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -2.5499    2.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3099   -2.8532    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -1.5571    2.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0610   -2.0771    1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637   -1.6714    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979   -2.6626    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.4059    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2242   -0.5092   -0.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4182   -1.5927   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356    0.7969   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795    1.3342   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2499    0.1742   -0.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -0.1733   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    0.2252   -2.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.9309   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.3312   -0.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.5541   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.6040   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108013D          

117120  0  0  0  0            999 V2000
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    6.9003    0.6673   -3.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -1.1408    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2846    0.1935    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -2.5119   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -1.8400   -2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3127   -2.4898    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=N/C([H])([H])C(=O)N2C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]\1([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C1=NC([H])=C([H])S1

> <INCHI_IDENTIFIER>
InChI=1S/C41H60N8O7S/c1-22(2)29-35(53)48-32(40(5,6)7)34(43-21-27(50)49-18-16-23(3)31(49)37(55)45-29)47-33(41(8,9)10)38(56)46-30(24(4)25-14-12-11-13-15-25)36(54)44-26(20-28(51)52)39-42-17-19-57-39/h11-15,17,19,22-24,26,29-33H,16,18,20-21H2,1-10H3,(H,43,47)(H,44,54)(H,45,55)(H,46,56)(H,48,53)(H,51,52)/t23-,24+,26-,29+,30+,31+,32-,33-/m1/s1

> <INCHI_KEY>
XNEHMJCUBKZYMV-CRJLVRDWSA-N

> <FORMULA>
C41H60N8O7S

> <MOLECULAR_WEIGHT>
809.04

> <EXACT_MASS>
808.430567478

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.7377378929007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2S,3S)-2-[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-14-methyl-1,4,10-trioxo-3-(propan-2-yl)-1H,2H,3H,4H,5H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
1.5025036150083617

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.144852672556878

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.958259351426502

> <JCHEM_PKA_STRONGEST_BASIC>
5.749717876230184

> <JCHEM_POLAR_SURFACE_AREA>
211.29

> <JCHEM_REFRACTIVITY>
212.95590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2S,3S)-2-[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-3-isopropyl-14-methyl-1,4,10-trioxo-2H,3H,5H,6H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
   -3.8243   -3.8869    3.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -2.5499    2.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3099   -2.8532    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -1.5571    2.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0610   -2.0771    1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2637   -1.6714    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979   -2.6626    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.4059    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2242   -0.5092   -0.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4182   -1.5927   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5356    0.7969   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795    1.3342   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2499    0.1742   -0.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -0.1733   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960    0.2252   -2.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.9309   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.3312   -0.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.5541   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    0.6040   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.3407   -1.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2006   -0.1677   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.9102    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    0.0272   -0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -0.5844   -0.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5684    0.5138    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989    1.6068    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    0.3822   -0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8686    1.4941    0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0644    2.3217   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    1.5878   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7178    0.9635   -2.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135    1.5381   -3.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    0.9839    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    0.0170    0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122   -0.3221    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3785    0.3516    1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817    1.4468    2.0988 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.7054   -0.8655 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9483   -1.4088   -2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -2.4100    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.1031    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2129   -2.7397    2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   -3.7647    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165   -4.1299    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -3.4518   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    1.4440   -2.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0959    0.9099   -3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    2.6199   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    1.9241   -2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918    1.4279    0.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7908    2.8273    0.8545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9533    3.4960    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    3.7265   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    2.8821    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    0.8986    1.6871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -0.1823    2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    0.0491    3.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -4.6053    3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -3.7397    4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -3.824  -3.887   3.304  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.195  -2.550   2.903  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -2.853   1.713  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.312  -1.557   2.544  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.061  -2.077   1.455  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.264  -1.671   0.842  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.098  -2.663   0.698  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.729  -0.406   0.360  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.224  -0.509  -0.003  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.418  -1.593  -1.042  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.536   0.797  -0.693  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.180   1.334  -0.979  0.00  0.00           C+0
HETATM   13  N   UNK     0      -6.250   0.174  -0.860  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.238  -0.173  -1.730  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.396   0.225  -2.958  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.982  -0.931  -1.531  0.00  0.00           C+0
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HETATM   18  C   UNK     0      -2.417   0.554  -0.230  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.004   0.604  -0.137  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.065   0.341  -1.246  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.201  -0.168  -0.599  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.995  -0.910   0.450  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.520   0.027  -0.938  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.639  -0.584  -0.163  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.568   0.514   0.122  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.099   1.607   0.581  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.960   0.382  -0.108  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.869   1.494   0.208  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.064   2.322  -1.020  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.621   1.588  -2.152  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.718   0.964  -2.151  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.914   1.538  -3.377  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.154   0.984   0.712  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.908   0.017   0.209  0.00  0.00           N+0
HETATM   35  C   UNK     0      10.012  -0.322   0.779  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.379   0.352   1.921  0.00  0.00           C+0
HETATM   37  S   UNK     0       9.082   1.447   2.099  0.00  0.00           S+0
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HETATM   39  C   UNK     0       4.948  -1.409  -2.166  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.226  -2.410   0.048  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.362  -2.103   1.390  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.213  -2.740   2.251  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.997  -3.765   1.751  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.917  -4.130   0.417  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.043  -3.452  -0.394  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.182   1.444  -2.181  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.096   0.910  -3.306  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.912   2.620  -1.530  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.049   1.924  -2.882  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.292   1.428   0.503  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.791   2.827   0.855  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.953   3.496   1.651  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.660   3.727  -0.358  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.634   2.882   1.783  0.00  0.00           C+0
HETATM   55  N   UNK     0      -3.954   0.899   1.687  0.00  0.00           N+0
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HETATM   59  H   UNK     0      -4.397  -3.740   4.247  0.00  0.00           H+0
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HETATM   61  H   UNK     0      -2.667  -2.172   3.774  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.315  -3.267   2.059  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.056  -1.891   1.247  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.729  -3.611   1.036  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.998  -1.687   3.475  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.637  -2.961   0.997  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.735   0.412   1.155  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.866  -0.630   0.882  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.944  -1.199  -1.968  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.094  -2.400  -0.685  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.446  -1.956  -1.436  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.089   1.501  -0.026  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.153   0.678  -1.600  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.867   2.069  -0.192  0.00  0.00           H+0
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HETATM   76  H   UNK     0      -3.610  -1.297  -2.579  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.210  -1.966  -1.107  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.576   0.826   0.758  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.488  -0.530  -1.789  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.858   0.600  -1.711  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.131  -1.001   0.753  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.444  -0.441  -0.509  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.327   2.113   0.972  0.00  0.00           H+0
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HETATM   85  H   UNK     0       7.778   3.143  -0.746  0.00  0.00           H+0
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HETATM   90  H   UNK     0       4.298  -1.840  -2.991  0.00  0.00           H+0
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HETATM   92  H   UNK     0       5.926  -1.903  -2.314  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.750  -1.282   1.795  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.313  -2.490   3.313  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.687  -4.298   2.387  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.521  -4.933   0.009  0.00  0.00           H+0
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HETATM   98  H   UNK     0       1.930   1.573  -3.528  0.00  0.00           H+0
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HETATM  101  H   UNK     0       1.936   2.752  -1.989  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.910   2.522  -0.453  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.378   3.540  -1.834  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.929   1.762  -2.273  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.927   3.026  -3.029  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.198   1.415  -3.870  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.174   1.701  -0.204  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.901   3.407   1.147  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.904   3.237   2.716  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.687   4.596   1.631  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.267   3.404  -1.204  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.587   3.757  -0.609  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.906   4.795  -0.088  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.692   3.129   1.206  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.714   3.802   2.462  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.533   2.058   2.485  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.750   1.587   1.979  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3    4   61                                             
CONECT    3    2   62   63   64                                             
CONECT    4    2    5   56   65                                             
CONECT    5    4    6   66                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13   67                                             
CONECT    9    8   10   11   68                                             
CONECT   10    9   69   70   71                                             
CONECT   11    9   12   72   73                                             
CONECT   12   11   13   74   75                                             
CONECT   13   12   14    8                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   76   77                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   50                                                  
CONECT   19   18   20   78                                                  
CONECT   20   19   21   46   79                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   80                                                  
CONECT   24   23   25   38   81                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   82                                                  
CONECT   28   27   29   33   83                                             
CONECT   29   28   30   84   85                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   86                                                       
CONECT   33   28   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   87                                                  
CONECT   36   35   37   88                                                  
CONECT   37   36   33                                                       
CONECT   38   24   39   40   89                                             
CONECT   39   38   90   91   92                                             
CONECT   40   38   41   45                                                  
CONECT   41   40   42   93                                                  
CONECT   42   41   43   94                                                  
CONECT   43   42   44   95                                                  
CONECT   44   43   45   96                                                  
CONECT   45   44   40   97                                                  
CONECT   46   20   47   48   49                                             
CONECT   47   46   98   99  100                                             
CONECT   48   46  101  102  103                                             
CONECT   49   46  104  105  106                                             
CONECT   50   18   51   55  107                                             
CONECT   51   50   52   53   54                                             
CONECT   52   51  108  109  110                                             
CONECT   53   51  111  112  113                                             
CONECT   54   51  114  115  116                                             
CONECT   55   50   56  117                                                  
CONECT   56   55   57    4                                                  
CONECT   57   56                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   32                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   52                                                            
CONECT  109   52                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   54                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  240    0
END

RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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 48101  1  0
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 50107  1  6
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 53111  1  0
 53112  1  0
 53113  1  0
 54114  1  0
 54115  1  0
 54116  1  0
 55117  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-3-{[(2S,3S)-2-{[(2S)-2-{[(3S,6S,14R,14as)-6-tert-butyl-1,4-dihydroxy-14-methyl-10-oxo-3-(propan-2-yl)-3H,6H,9H,10H,12H,13H,14H,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}-1-hydroxy-3-phenylbutylidene]amino}-3-(1,3-thiazol-2-yl)propanoate	Generator

Chemical Formula

C₄₁H₆₀N₈O₇S

Average Mass

809.0400 Da

Monoisotopic Mass

808.43057 Da

IUPAC Name

(3R)-3-[(2S,3S)-2-[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-14-methyl-1,4,10-trioxo-3-(propan-2-yl)-1H,2H,3H,4H,5H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoic acid

Traditional Name

(3R)-3-[(2S,3S)-2-[(2S)-2-{[(3S,6S,14R,14aS)-6-tert-butyl-3-isopropyl-14-methyl-1,4,10-trioxo-2H,3H,5H,6H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-7-yl]amino}-3,3-dimethylbutanamido]-3-phenylbutanamido]-3-(1,3-thiazol-2-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)C\N=C(N[C@H](C(=O)N[C@@H]([C@@H](C)C2=CC=CC=C2)C(=O)N[C@H](CC(O)=O)C2=NC=CS2)C(C)(C)C)/[C@@H](NC1=O)C(C)(C)C

InChI Identifier

InChI=1S/C41H60N8O7S/c1-22(2)29-35(53)48-32(40(5,6)7)34(43-21-27(50)49-18-16-23(3)31(49)37(55)45-29)47-33(41(8,9)10)38(56)46-30(24(4)25-14-12-11-13-15-25)36(54)44-26(20-28(51)52)39-42-17-19-57-39/h11-15,17,19,22-24,26,29-33H,16,18,20-21H2,1-10H3,(H,43,47)(H,44,54)(H,45,55)(H,46,56)(H,48,53)(H,51,52)/t23-,24+,26-,29+,30+,31+,32-,33-/m1/s1

InChI Key

XNEHMJCUBKZYMV-CRJLVRDWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	5976517

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	3.28	ALOGPS
logP	1.5	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	5.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	211.29 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	212.96 m³·mol⁻¹	ChemAxon
Polarizability	86.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017738

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26366160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52948750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bottromycin A2 acid (NP0021792)

MOL for NP0021792 (Bottromycin A2 acid)

3D MOL for NP0021792 (Bottromycin A2 acid)

3D SDF for NP0021792 (Bottromycin A2 acid)

3D-SDF for NP0021792 (Bottromycin A2 acid)

PDB for NP0021792 (Bottromycin A2 acid)

3D PDB for NP0021792 (Bottromycin A2 acid)

SMILES for NP0021792 (Bottromycin A2 acid)

INCHI for NP0021792 (Bottromycin A2 acid)

Structure for NP0021792 (Bottromycin A2 acid)

3D Structure for NP0021792 (Bottromycin A2 acid)