NP-MRD: Showing NP-Card for n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid (NP0242914)

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Record Information

Version

2.0

Created at

2022-09-07 03:20:47 UTC

Updated at

2022-09-07 03:20:47 UTC

NP-MRD ID

NP0242914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid

Description

N-[2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. N-[2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519242D          

 70 72  0  0  0  0            999 V2000
   10.7255   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969   -5.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148   -6.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -7.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -8.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539   -9.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895   -9.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -9.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485   -9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -8.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296   -4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639   -5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -4.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6797   -2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  2  0  0  0  0
 55 58  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  2  0  0  0  0
 60 63  1  0  0  0  0
 48 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
  5 67  1  0  0  0  0
 67 68  2  0  0  0  0
 33 69  1  0  0  0  0
 28 69  1  0  0  0  0
 69 70  2  0  0  0  0
M  END

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
    4.5526    8.6526    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    7.6355    0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    6.7836   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    7.2567   -0.7225 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    5.3786   -0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.6545    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    3.1701    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    3.1049    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    1.7246   -0.3329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7248    0.8689    0.8281 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -0.4870    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -0.8490    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313   -1.5438   -0.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3343   -1.7455    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -1.5242   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -1.0429   -2.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -1.8235   -0.8448 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3969   -1.2673    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -1.5934    1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030   -0.9570    2.8498 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9771    0.4542    2.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6842   -0.9936    4.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9401   -1.9033    3.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864   -1.4996   -2.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1743   -4.0723   -2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4241   -3.1061   -3.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.5195   -1.4507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8308   -2.7702   -2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -1.4373   -1.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -1.7590   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -1.6111   -3.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -2.3856   -1.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0664   -3.8190   -1.0025 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9611   -6.1830   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.6269   -0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2403   -1.8488    1.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4696   -2.1550   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350   -2.2569   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -1.2978   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1381   -1.4490   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7244   -2.6093   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0889   -2.7781   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9226   -3.5912   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5669   -3.4211   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5720    0.9893    2.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757    1.5706    0.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0205    2.5685    0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2561    1.9921   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866    3.5320    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8435    3.9481   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0676    2.2637    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    3.0844    2.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    2.2524    2.3198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0109    0.9843    2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    1.8896   -0.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    1.8344   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    1.8788   -2.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    8.0348   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808    6.8217   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    4.8858   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    4.8256    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    5.1105    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    2.7745    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151519242D          

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M  END
> <DATABASE_ID>
NP0242914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC2=CC=C(O)C(Cl)=C2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(COS(O)(=O)=O)OS(O)(=O)=O)C(C)OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62ClN9O18S2/c1-7-19(3)30-39(59)67-21(5)31(48-35(55)28(68-70(63,64)65)18-66-69(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(37(25)57)32(20(4)8-2)38(58)49(6)26(34(54)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-52H,7-10,12,14-15,17-18H2,1-6H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)(H,63,64,65)

> <INCHI_KEY>
SBCCONGDAHGETE-UHFFFAOYSA-N

> <FORMULA>
C40H62ClN9O18S2

> <MOLECULAR_WEIGHT>
1056.55

> <EXACT_MASS>
1055.3342762

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
100.79892878473194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{[2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxy)sulfonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.931893457308411

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.860364840053859

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4699470106308494

> <JCHEM_PKA_STRONGEST_BASIC>
12.40505910920278

> <JCHEM_POLAR_SURFACE_AREA>
412.88000000000005

> <JCHEM_REFRACTIVITY>
252.37160000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      20.021  -9.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.671  -9.182   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.354  -9.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.388 -11.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.583 -10.145   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.107 -11.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.012 -12.856   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.567 -11.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.662 -12.856   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.288 -14.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.820 -14.424   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.446 -15.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.541 -17.076   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.167 -18.483   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.009 -16.915   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      11.104 -18.161   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      11.383 -15.508   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.091 -10.145   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.309  -9.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.013 -10.633   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.804  -8.631   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.097  -8.946   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      17.338  -0.770   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      16.004  -3.080   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      14.670  -3.850   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.672  -6.160   0.000  0.00  0.00           O+0
HETATM   55  S   UNK     0      20.005  -6.930   0.000  0.00  0.00           S+0
HETATM   56  O   UNK     0      19.235  -8.264   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.775  -5.596   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   60  S   UNK     0      18.672  -1.540   0.000  0.00  0.00           S+0
HETATM   61  O   UNK     0      19.442  -2.874   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.902  -0.206   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.202  -5.551   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   67                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29   69                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   69                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   37   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   64                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   52   60                                                       
CONECT   60   59   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60                                                            
CONECT   64   48   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66    5   68                                                  
CONECT   68   67                                                            
CONECT   69   33   28   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

View in JSmol

Synonyms

Value	Source
N-[2,8-Bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidate	Generator
N-[2,8-Bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidate	Generator
N-[2,8-Bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidic acid	Generator

Chemical Formula

C₄₀H₆₂ClN₉O₁₈S₂

Average Mass

1056.5500 Da

Monoisotopic Mass

1055.33428 Da

IUPAC Name

(1-{[2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxy)sulfonic acid

Traditional Name

1-{[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC2=CC=C(O)C(Cl)=C2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(COS(O)(=O)=O)OS(O)(=O)=O)C(C)OC1=O)C2=O

InChI Identifier

InChI=1S/C40H62ClN9O18S2/c1-7-19(3)30-39(59)67-21(5)31(48-35(55)28(68-70(63,64)65)18-66-69(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(37(25)57)32(20(4)8-2)38(58)49(6)26(34(54)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-52H,7-10,12,14-15,17-18H2,1-6H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)(H,63,64,65)

InChI Key

SBCCONGDAHGETE-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
2-halophenol
2-chlorophenol
1-hydroxy-2-unsubstituted benzenoid
Chlorobenzene
Delta-lactam
Halobenzene
Phenol
Piperidinone
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Piperidine
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Organic sulfuric acid or derivatives
Carboxamide group
Carboxylic acid ester
Guanidine
Lactam
Lactone
Organic 1,3-dipolar compound
Alkanolamine
Polyol
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Carboxylic acid derivative
Oxacycle
Azacycle
Carboximidamide
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organohalogen compound
Imine
Organonitrogen compound
Organic nitrogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.75	ALOGPS
logP	-2.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	12.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	412.88 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	252.37 m³·mol⁻¹	ChemAxon
Polarizability	100.8 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73836286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid (NP0242914)

MOL for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D MOL for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D SDF for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D-SDF for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

PDB for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D PDB for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

SMILES for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

INCHI for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

Structure for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)

3D Structure for NP0242914 (n-[15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-2,8-bis(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidic acid)