NP-MRD: Showing NP-Card for Argyrin B (NP0004279)

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Record Information

Version

2.0

Created at

2020-12-09 01:47:29 UTC

Updated at

2021-07-15 16:48:45 UTC

NP-MRD ID

NP0004279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Argyrin B

Provided By

NPAtlas

Description

(4S,7S,13R,22R)-13-ethyl-2,5,8,11,14,20-hexahydroxy-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]Hexacosa-1(25),2,5,8,11,14,20,23(26)-octaen-17-one belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Argyrin B is found in Archangium gephyra. Argyrin B was first documented in 2002 (PMID: 12195959). Based on a literature review very few articles have been published on (4S,7S,13R,22R)-13-ethyl-2,5,8,11,14,20-hexahydroxy-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]Hexacosa-1(25),2,5,8,11,14,20,23(26)-octaen-17-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

106111  0  0  0  0            999 V2000
   -7.2190    3.9668    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    2.9277    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    3.2259    1.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    3.0049    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    2.2817    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    3.5492   -0.8931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8319    4.7840   -0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6580    5.7351    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    2.5742   -1.8307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    2.0216   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.7370   -1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    2.6810   -2.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1096    2.9981   -1.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    2.2124   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    2.3662    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.1536   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5573    1.2248   -1.2671 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2627    2.4774   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    3.4245   -2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    4.4562   -2.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    4.2044   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    4.9303   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    4.4617   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    3.2422    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    2.5032    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.2852    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.7899    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    2.9717   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -0.1253    0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.0903    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.1124    1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.1831    1.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9104   -2.4820    0.3356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8744   -3.5575    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -3.3609    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375   -4.5175    1.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758   -5.4646    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -6.8324    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -7.6166    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -7.0257   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -5.6817   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -4.9059    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -3.2702    2.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -4.4028    1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -5.4913    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -4.5472    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -5.7214   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -5.2126   -1.0651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -3.5885   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -3.5239    0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -2.3628   -0.8597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9206   -2.2718   -2.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -2.5103   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531   -1.4957   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4061   -1.7145   -0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -0.1062    0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2875    0.3479    0.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9562   -0.6932    1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027    1.6092    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1187    1.6067    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2557    3.7770    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9388    4.9408    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    3.6782    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    3.9361   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    5.3274   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    4.5299   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7173    5.7263   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    6.7780    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    5.4686    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    2.2071   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    2.0284   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    3.5876   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    4.0675   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    1.2926    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.8653   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.4321   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.3635   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.3209   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    5.8968   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    5.0923    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    2.8996    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    0.5446    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758    1.6185    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -0.1010    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.2745   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -1.5921    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -1.5547    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -2.7441   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -2.3920    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564   -4.6860    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112   -7.2587    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -8.6633   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361   -7.6892   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -5.2489   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -3.1793    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -6.7051    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -1.4607   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.5968   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -3.2919   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -1.9826   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -3.4583   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.5270   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.0954    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215   -1.7007    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529   -0.5815    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7187   -0.5358    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 16 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
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 57 58  1  0  0  0  0
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 28 21  1  0  0  0  0
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  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  3 63  1  0  0  0  0
  6 64  1  6  0  0  0
  7 65  1  0  0  0  0
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 58104  1  0  0  0  0
 58105  1  0  0  0  0
 58106  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -7.2190    3.9668    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    2.9277    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    3.2259    1.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    3.0049    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    2.2817    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    3.5492   -0.8931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8319    4.7840   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    5.7351    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    2.5742   -1.8307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    2.0216   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.7370   -1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    2.6810   -2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    2.9981   -1.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    2.2124   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    2.3662    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.1536   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5573    1.2248   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    2.4774   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    3.4245   -2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    4.4562   -2.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    4.2044   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    4.9303   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    4.4617   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    3.2422    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    2.5032    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.2852    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.7899    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    2.9717   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -0.1253    0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.0903    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117513D          

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M  END
> <DATABASE_ID>
NP0004279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C([H])([H])N(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C12)C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1

> <INCHI_KEY>
OVJDNZFLEREPKG-VPMCBBNJSA-N

> <FORMULA>
C41H46N10O8S

> <MOLECULAR_WEIGHT>
838.94

> <EXACT_MASS>
838.322079655

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
87.36880458633917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,13R,22R)-13-ethyl-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
0.1832447403333346

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.99282456043872

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.556279121118122

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7045012704842782

> <JCHEM_POLAR_SURFACE_AREA>
248.60999999999999

> <JCHEM_REFRACTIVITY>
219.7555

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
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   -1.8970   -1.9826   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -3.4583   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.5270   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.0954    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215   -1.7007    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529   -0.5815    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7187   -0.5358    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 16 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 32 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 59  2  1  0
 28 18  1  0
 42 34  1  0
 50 46  1  0
 28 21  1  0
 42 37  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  0
  6 64  1  6
  7 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 16 74  1  1
 17 75  1  0
 17 76  1  0
 19 77  1  0
 20 78  1  0
 22 79  1  0
 23 80  1  0
 24 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 29 85  1  0
 32 86  1  1
 33 87  1  0
 33 88  1  0
 35 89  1  0
 36 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 41 94  1  0
 43 95  1  0
 47 96  1  0
 51 97  1  1
 52 98  1  0
 52 99  1  0
 52100  1  0
 53101  1  0
 56102  1  0
 56103  1  0
 58104  1  0
 58105  1  0
 58106  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      -7.219   3.967   1.111  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.366   2.928   1.025  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.002   3.226   1.308  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.873   3.005   0.479  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.938   2.282   0.929  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.672   3.549  -0.893  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.832   4.784  -0.748  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.658   5.735   0.141  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.196   2.574  -1.831  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.933   2.022  -1.991  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.863   0.737  -1.957  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.631   2.681  -2.200  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.110   2.998  -1.007  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.624   2.212  -0.010  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.144   2.366   1.182  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.695   1.154  -0.039  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.557   1.225  -1.267  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.263   2.477  -1.486  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.865   3.425  -2.409  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.701   4.456  -2.376  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.640   4.204  -1.450  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.719   4.930  -1.030  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.566   4.462  -0.046  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.335   3.242   0.533  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.249   2.503   0.115  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.005   1.285   0.681  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.853   0.790   1.691  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.386   2.972  -0.881  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.976  -0.125   0.048  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.935  -1.090   1.012  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.110  -1.112   1.789  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.898  -2.183   1.372  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.910  -2.482   0.336  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.874  -3.558   0.608  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.080  -3.361   1.288  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.737  -4.518   1.446  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.976  -5.465   0.877  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.196  -6.832   0.739  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.276  -7.617   0.085  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.126  -7.026  -0.435  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.897  -5.682  -0.306  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.825  -4.906   0.353  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.279  -3.270   2.057  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.603  -4.403   1.645  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.960  -5.491   2.264  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.447  -4.547   0.625  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.742  -5.721  -0.070  0.00  0.00           C+0
HETATM   48  S   UNK     0      -2.042  -5.213  -1.065  0.00  0.00           S+0
HETATM   49  C   UNK     0      -2.131  -3.588  -0.556  0.00  0.00           C+0
HETATM   50  N   UNK     0      -1.177  -3.524   0.333  0.00  0.00           N+0
HETATM   51  C   UNK     0      -2.936  -2.363  -0.860  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.921  -2.272  -2.394  0.00  0.00           C+0
HETATM   53  N   UNK     0      -4.297  -2.510  -0.383  0.00  0.00           N+0
HETATM   54  C   UNK     0      -5.253  -1.496  -0.383  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.406  -1.714  -0.894  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.057  -0.106   0.182  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.287   0.348   0.797  0.00  0.00           N+0
HETATM   58  C   UNK     0      -6.956  -0.693   1.614  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.903   1.609   0.688  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.119   1.607   0.225  0.00  0.00           O+0
HETATM   61  H   UNK     0      -8.256   3.777   0.904  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.939   4.941   1.374  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.760   3.678   2.263  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.661   3.936  -1.304  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.610   5.327  -1.659  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.963   4.530  -0.104  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.717   5.726  -0.127  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.285   6.778   0.049  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.559   5.469   1.209  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.947   2.207  -2.517  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.053   2.028  -2.830  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.733   3.588  -2.848  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.285   4.067  -0.871  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.378   1.293   0.828  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.971   0.865  -2.143  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.371   0.432  -1.181  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.009   3.364  -3.078  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.656   5.321  -2.958  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.895   5.897  -1.492  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.399   5.092   0.237  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.027   2.900   1.308  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.863   0.545   1.320  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.976   1.619   2.438  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.415  -0.101   2.193  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.358  -0.275  -0.821  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.552  -1.592   2.170  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.513  -1.555   0.075  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.418  -2.744  -0.632  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.429  -2.392   1.636  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.656  -4.686   1.912  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.111  -7.259   1.163  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.471  -8.663  -0.006  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.436  -7.689  -0.942  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.014  -5.249  -0.721  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.358  -3.179   3.154  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.268  -6.705   0.003  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.453  -1.461  -0.485  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.707  -1.597  -2.767  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.166  -3.292  -2.782  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.897  -1.983  -2.677  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.603  -3.458  -0.004  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.707   0.527  -0.657  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.287  -0.095   0.978  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.622  -1.701   1.395  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.053  -0.582   1.523  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.719  -0.536   2.707  0.00  0.00           H+0
CONECT    1    2   61   62                                                  
CONECT    2    1    3   59                                                  
CONECT    3    2    4   63                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7   67   68   69                                             
CONECT    9    6   10   70                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   71   72                                             
CONECT   13   12   14   73                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   29   74                                             
CONECT   17   16   18   75   76                                             
CONECT   18   17   19   28                                                  
CONECT   19   18   20   77                                                  
CONECT   20   19   21   78                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   79                                                  
CONECT   23   22   24   80                                                  
CONECT   24   23   25   81                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   82   83   84                                             
CONECT   28   25   18   21                                                  
CONECT   29   16   30   85                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43   86                                             
CONECT   33   32   34   87   88                                             
CONECT   34   33   35   42                                                  
CONECT   35   34   36   89                                                  
CONECT   36   35   37   90                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   91                                                  
CONECT   39   38   40   92                                                  
CONECT   40   39   41   93                                                  
CONECT   41   40   42   94                                                  
CONECT   42   41   34   37                                                  
CONECT   43   32   44   95                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48   96                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   46                                                       
CONECT   51   49   52   53   97                                             
CONECT   52   51   98   99  100                                             
CONECT   53   51   54  101                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  102  103                                             
CONECT   57   56   58   59                                                  
CONECT   58   57  104  105  106                                             
CONECT   59   57   60    2                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    3                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   29                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   47                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
CONECT   99   52                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   56                                                            
CONECT  103   56                                                            
CONECT  104   58                                                            
CONECT  105   58                                                            
CONECT  106   58                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  222    0
END

RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -7.2190    3.9668    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    2.9277    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    3.2259    1.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    3.0049    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    2.2817    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    3.5492   -0.8931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8319    4.7840   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    5.7351    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    2.5742   -1.8307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    2.0216   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.7370   -1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    2.6810   -2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096    2.9981   -1.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    2.2124   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    2.3662    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.1536   -0.0390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5573    1.2248   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    2.4774   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    3.4245   -2.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    4.4562   -2.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    4.2044   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    4.9303   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    4.4617   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    3.2422    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    2.5032    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.2852    0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.7899    1.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6031   -4.4028    1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2531   -1.4957   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4061   -1.7145   -0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₄₆N₁₀O₈S

Average Mass

838.9400 Da

Monoisotopic Mass

838.32208 Da

IUPAC Name

(4S,7S,13R,22R)-13-ethyl-4-[(1H-indol-3-yl)methyl]-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

Traditional Name

(4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CC[C@H]1NC(=O)CNC(=O)[C@H](CC2=CNC3=C2C(OC)=CC=C3)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)CN(C)C(=O)C(=C)NC1=O

InChI Identifier

InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1

InChI Key

OVJDNZFLEREPKG-VPMCBBNJSA-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
Archangium gephyra	NPAtlas	12195959
Archangium gephyra Ar 8082	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Phenol ether
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Anisole
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Thiazole
Pyrrole
Tertiary carboxylic acid amide
Azole
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Ether
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.99	ALOGPS
logP	0.18	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	219.76 m³·mol⁻¹	ChemAxon
Polarizability	87.37 Å³	ChemAxon
Number of Rings	6	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

NPA011969

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8116406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9940787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sasse F, Steinmetz H, Schupp T, Petersen F, Memmert K, Hofmann H, Heusser C, Brinkmann V, von Matt P, Hofle G, Reichenbach H: Argyrins, immunosuppressive cyclic peptides from myxobacteria. I. Production, isolation, physico-chemical and biological properties. J Antibiot (Tokyo). 2002 Jun;55(6):543-51. doi: 10.7164/antibiotics.55.543. [PubMed:12195959 ]

Showing NP-Card for Argyrin B (NP0004279)

MOL for NP0004279 (Argyrin B)

3D MOL for NP0004279 (Argyrin B)

3D SDF for NP0004279 (Argyrin B)

3D-SDF for NP0004279 (Argyrin B)

PDB for NP0004279 (Argyrin B)

3D PDB for NP0004279 (Argyrin B)

SMILES for NP0004279 (Argyrin B)

INCHI for NP0004279 (Argyrin B)

Structure for NP0004279 (Argyrin B)

3D Structure for NP0004279 (Argyrin B)