NP-MRD: Showing NP-Card for Cochinmicin II (NP0005004)

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Record Information

Version

2.0

Created at

2020-12-09 02:22:34 UTC

Updated at

2021-07-15 16:50:46 UTC

NP-MRD ID

NP0005004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cochinmicin II

Provided By

NPAtlas

Description

Cochinmicin II 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. Cochinmicin II is found in Microbispora sp. Cochinmicin II was first documented in 1992 (PMID: 1468978). Based on a literature review very few articles have been published on Cochinmicin II.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

112117  0  0  0  0            999 V2000
   -1.3822    1.4708    2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    2.4692    1.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7348    2.8969    0.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    3.9824   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    4.8024   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    4.3982    0.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7911    4.7898    1.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0856    5.9590    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    5.9402    2.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    7.1366    3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    8.3673    2.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    8.3926    2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    7.2122    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.6929   -0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    2.5888   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    2.8091   -2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    1.1576   -1.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5716    0.4582   -1.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.1051    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.0319    1.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.8178    0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4435   -2.1610   -0.5058 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1160   -2.1815   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -1.9627   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -2.0166   -4.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -2.2875   -4.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -2.5073   -3.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -2.4519   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516   -1.0939    1.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -0.5900    2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107    0.0951    1.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -0.8279    3.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -0.3866    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4435   -0.7859    5.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606   -1.4866    5.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -2.2184    7.1414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -1.4866    4.4793 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    0.5247   -2.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8882    0.7709   -3.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -0.7770   -1.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -1.7091   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -2.0690   -2.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -2.4822   -0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8548   -3.7326   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -4.1982   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826   -5.3813   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -5.8878    0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -6.0932   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -5.6174   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -6.3346   -3.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -4.4311   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.6771    0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -1.0249    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -1.1110    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -0.2100   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7714   -1.0474   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -1.6291   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -2.4103   -2.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873   -3.0087   -3.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -2.6010   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8518   -2.0205    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8067   -2.2164    1.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -1.2410    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770    1.0335    0.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029    1.7828    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    1.9594    2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    2.0686    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    0.9216    2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    0.8268    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    3.3147    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    2.2153   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    5.4553   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    3.9822    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    5.0590    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    4.9950    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    7.0834    3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    9.2963    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    9.3588    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    7.2447    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.1733   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    1.0073   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    0.3555   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.1936   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -2.6308   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -2.8763    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017   -1.7447   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150   -1.8518   -5.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -2.3361   -5.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.7250   -3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.6399   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.6565    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408    0.1810    3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942   -0.6194    6.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.9538    4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.1605   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -0.1483   -4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    1.6169   -3.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.7274   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.8499   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -3.6151    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618   -6.5179    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -7.0308   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -5.9496   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -4.0976   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -1.5383    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.0197   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -1.4941   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805   -2.5553   -4.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9331   -3.2055   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6847   -1.7922    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -0.8238    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    1.3781   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 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  2  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
 35 37  1  0  0  0  0
 17 38  1  0  0  0  0
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 13  8  1  0  0  0  0
 28 23  1  0  0  0  0
 37 32  1  0  0  0  0
 51 44  1  0  0  0  0
 63 56  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  2 70  1  1  0  0  0
  3 71  1  0  0  0  0
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  7 73  1  0  0  0  0
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  9 75  1  0  0  0  0
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 47101  1  0  0  0  0
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 64112  1  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -1.3822    1.4708    2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    2.4692    1.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7348    2.8969    0.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    3.9824   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    4.8024   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    4.3982    0.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7911    4.7898    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    5.9590    2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    5.9402    2.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    7.1366    3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    8.3673    2.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    8.3926    2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    7.2122    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    3.6929   -0.5304 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    2.5888   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    2.8091   -2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    1.1576   -1.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5716    0.4582   -1.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.1051    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.0319    1.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.8178    0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4435   -2.1610   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -2.1815   -1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -1.9627   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -2.0166   -4.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -2.2875   -4.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -2.5073   -3.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118003D          

112117  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])C([H])=C(Cl)N2[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(OC1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H46ClN7O12/c1-23-40(59)53-38(27-17-29(55)21-30(56)18-27)45(64)54-39(28-19-31(57)22-32(58)20-28)46(65)66-24(2)37(44(63)51-34(42(61)48-23)15-25-9-5-3-6-10-25)52-43(62)35(16-26-11-7-4-8-12-26)50-41(60)33-13-14-36(47)49-33/h3-14,17-24,34-35,37-39,49,55-58H,15-16H2,1-2H3,(H,48,61)(H,50,60)(H,51,63)(H,52,62)(H,53,59)(H,54,64)/t23-,24-,34-,35+,37-,38-,39+/m1/s1

> <INCHI_KEY>
SHHDTFPTYUGWHB-HCRLZTEMSA-N

> <FORMULA>
C46H46ClN7O12

> <MOLECULAR_WEIGHT>
924.36

> <EXACT_MASS>
923.2892976

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
92.89221374237646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6R,9R,12R,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanamide

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.598513265

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.314010059980296

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.765729864709543

> <JCHEM_PKA_STRONGEST_BASIC>
-5.676376773665106

> <JCHEM_POLAR_SURFACE_AREA>
297.6099999999999

> <JCHEM_REFRACTIVITY>
235.90070000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6R,9R,12R,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
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   -4.3618   -6.5179    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -7.0308   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -5.9496   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -4.0976   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -1.5383    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.0197   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -1.4941   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7805   -2.5553   -4.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9331   -3.2055   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6847   -1.7922    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -0.8238    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    1.3781   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.382   1.471   2.217  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.271   2.469   1.506  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.735   2.897   0.245  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.965   3.982  -0.155  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.603   4.802  -0.967  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.392   4.398   0.132  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.791   4.790   1.509  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.086   5.959   2.052  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.980   5.940   2.903  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.584   7.137   3.322  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.132   8.367   2.901  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.058   8.393   2.045  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.529   7.212   1.637  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.466   3.693  -0.530  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.509   2.589  -1.354  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.791   2.809  -2.592  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.282   1.158  -1.042  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.572   0.458  -1.081  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.145  -0.105   0.090  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.476   0.032   1.171  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.433  -0.818   0.151  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.444  -2.161  -0.506  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.116  -2.182  -1.938  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.063  -1.963  -2.910  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.707  -2.017  -4.228  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.410  -2.288  -4.610  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.459  -2.507  -3.641  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.823  -2.452  -2.324  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.752  -1.094   1.571  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.942  -0.590   2.152  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.711   0.095   1.404  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.301  -0.828   3.543  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.456  -0.387   4.141  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.444  -0.786   5.438  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.261  -1.487   5.647  0.00  0.00           C+0
HETATM   36 Cl   UNK     0       5.735  -2.218   7.141  0.00  0.00          Cl+0
HETATM   37  N   UNK     0       5.604  -1.487   4.479  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.366   0.525  -2.061  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.888   0.771  -3.485  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.072  -0.777  -1.827  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.866  -1.709  -1.856  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.606  -2.069  -2.811  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.115  -2.482  -0.571  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.855  -3.733  -0.849  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.877  -4.198  -0.052  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.483  -5.381  -0.400  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.515  -5.888   0.373  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.082  -6.093  -1.522  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.053  -5.617  -2.317  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.641  -6.335  -3.458  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.442  -4.431  -1.972  0.00  0.00           C+0
HETATM   52  N   UNK     0      -1.603  -1.677   0.486  0.00  0.00           N+0
HETATM   53  C   UNK     0      -2.821  -1.025   0.653  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.401  -1.111   1.796  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.591  -0.210  -0.315  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.771  -1.047  -0.666  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.957  -1.629  -1.888  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.082  -2.410  -2.163  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.287  -3.009  -3.396  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.027  -2.601  -1.185  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.852  -2.021   0.048  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.807  -2.216   1.027  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.721  -1.241   0.310  0.00  0.00           C+0
HETATM   64  N   UNK     0      -4.077   1.034   0.294  0.00  0.00           N+0
HETATM   65  C   UNK     0      -3.603   1.783   1.334  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.379   1.959   2.347  0.00  0.00           O+0
HETATM   67  H   UNK     0      -0.619   2.069   2.788  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.961   0.922   2.986  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.812   0.827   1.548  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.410   3.315   2.237  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.021   2.215  -0.544  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.481   5.455  -0.419  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.725   3.982   2.256  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.884   5.059   1.474  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.339   4.995   3.265  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.432   7.083   4.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.601   9.296   3.227  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.322   9.359   1.694  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.375   7.245   0.961  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.425   4.173  -0.320  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.906   1.007  -0.022  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.121   0.356  -1.960  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.237  -0.194  -0.275  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.467  -2.631  -0.418  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.740  -2.876   0.007  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.102  -1.745  -2.675  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.415  -1.852  -5.048  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.100  -2.336  -5.640  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.419  -2.725  -3.913  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.033  -2.640  -1.585  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.111  -1.657   2.156  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.241   0.181   3.664  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.194  -0.619   6.224  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.673  -1.954   4.366  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.570   1.161  -2.021  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.529  -0.148  -4.047  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.381   1.617  -3.943  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.971   0.727  -3.557  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.066  -2.850  -0.325  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.146  -3.615   0.801  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.362  -6.518   1.155  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.554  -7.031  -1.809  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.887  -5.950  -4.009  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.622  -4.098  -2.625  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.919  -1.538   1.321  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.052  -0.020  -1.254  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.240  -1.494  -2.676  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.781  -2.555  -4.143  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.933  -3.205  -1.344  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.685  -1.792   1.938  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.666  -0.824   1.308  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.974   1.378  -0.194  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   65   70                                             
CONECT    3    2    4   71                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10   75                                                  
CONECT   10    9   11   76                                                  
CONECT   11   10   12   77                                                  
CONECT   12   11   13   78                                                  
CONECT   13   12    8   79                                                  
CONECT   14    6   15   80                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   38   81                                             
CONECT   18   17   19   82                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29   83                                             
CONECT   22   21   23   84   85                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25   86                                                  
CONECT   25   24   26   87                                                  
CONECT   26   25   27   88                                                  
CONECT   27   26   28   89                                                  
CONECT   28   27   23   90                                                  
CONECT   29   21   30   91                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   92                                                  
CONECT   34   33   35   93                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   32   94                                                  
CONECT   38   17   39   40   95                                             
CONECT   39   38   96   97   98                                             
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   52   99                                             
CONECT   44   43   45   51                                                  
CONECT   45   44   46  100                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  101                                                       
CONECT   48   46   49  102                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  103                                                       
CONECT   51   49   44  104                                                  
CONECT   52   43   53  105                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   64  106                                             
CONECT   56   55   57   63                                                  
CONECT   57   56   58  107                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58  108                                                       
CONECT   60   58   61  109                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61  110                                                       
CONECT   63   61   56  111                                                  
CONECT   64   55   65  112                                                  
CONECT   65   64   66    2                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    3                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   43                                                            
CONECT  100   45                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   50                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   55                                                            
CONECT  107   57                                                            
CONECT  108   59                                                            
CONECT  109   60                                                            
CONECT  110   62                                                            
CONECT  111   63                                                            
CONECT  112   64                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  234    0
END

RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(3S,6R,9R,15R,16R)-12-Benzyl-3,6-bis(3,5-dihydroxyphenyl)-5,8,11,14-tetrahydroxy-9,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanimidate	Generator

Chemical Formula

C₄₆H₄₆ClN₇O₁₂

Average Mass

924.3600 Da

Monoisotopic Mass

923.28930 Da

IUPAC Name

(2S)-N-[(3S,6R,9R,12R,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-[(5-chloro-1H-pyrrol-2-yl)formamido]-3-phenylpropanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)C(CC2=CC=CC=C2)NC(=O)[C@@H]1NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=C(Cl)N1)C1=CC(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C46H46ClN7O12/c1-23-40(59)53-38(27-17-29(55)21-30(56)18-27)45(64)54-39(28-19-31(57)22-32(58)20-28)46(65)66-24(2)37(44(63)51-34(42(61)48-23)15-25-9-5-3-6-10-25)52-43(62)35(16-26-11-7-4-8-12-26)50-41(60)33-13-14-36(47)49-33/h3-14,17-24,34-35,37-39,49,55-58H,15-16H2,1-2H3,(H,48,61)(H,50,60)(H,51,63)(H,52,62)(H,53,59)(H,54,64)/t23-,24-,34?,35+,37-,38-,39+/m1/s1

InChI Key

SHHDTFPTYUGWHB-HCRLZTEMSA-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
Microbispora sp.	NPAtlas	1468978

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
Phenylalanine or derivatives
Macrolide lactam
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
Pyrrole-2-carboxylic acid or derivatives
Resorcinol
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Carboxamide group
Lactone
Lactam
Secondary carboxylic acid amide
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.16	ALOGPS
logP	2.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	297.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	235.9 m³·mol⁻¹	ChemAxon
Polarizability	92.89 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

NPA018025

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zink D, Hensens OD, Lam YK, Reamer R, Liesch JM: Cochinmicins, novel and potent cyclodepsipeptide endothelin antagonists from a Microbispora sp. II. Structure determination. J Antibiot (Tokyo). 1992 Nov;45(11):1717-22. doi: 10.7164/antibiotics.45.1717. [PubMed:1468978 ]

Showing NP-Card for Cochinmicin II (NP0005004)

MOL for NP0005004 (Cochinmicin II)

3D MOL for NP0005004 (Cochinmicin II)

3D SDF for NP0005004 (Cochinmicin II)

3D-SDF for NP0005004 (Cochinmicin II)

PDB for NP0005004 (Cochinmicin II)

3D PDB for NP0005004 (Cochinmicin II)

SMILES for NP0005004 (Cochinmicin II)

INCHI for NP0005004 (Cochinmicin II)

Structure for NP0005004 (Cochinmicin II)

3D Structure for NP0005004 (Cochinmicin II)