NP-MRD: Showing NP-Card for Polyketomycin (NP0023642)

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Record Information

Version

2.0

Created at

2021-01-06 08:42:27 UTC

Updated at

2021-07-15 17:42:18 UTC

NP-MRD ID

NP0023642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyketomycin

Provided By

NPAtlas

Description

Polyketomycin is found in Streptomyces, Streptomyces diastatochromogenes and Streptomyces sp. MK277-AF1. Polyketomycin was first documented in 1998 (PMID: 9531984). Based on a literature review very few articles have been published on Polyketomycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108193D          

110116  0  0  0  0            999 V2000
   10.8986   -4.7512   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159   -3.6171   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -2.9209   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   -3.1743    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   -2.4892    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -2.7613    3.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1664   -1.4628    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043   -0.8163    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -1.0284    3.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    0.1509    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    0.4372   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -0.2345   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    0.0548   -2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -1.2058   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -1.9103   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   -1.6920   -2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.4656   -0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3590    1.2274   -0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1227   -0.1439   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.9524   -0.7093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0624    1.6837   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    1.2358   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6065   -0.1150   -0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3731    0.0728    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6281    0.6737    0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2870   -0.3850   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -0.6558    0.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5747   -0.4089   -0.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0101   -1.7663   -1.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9432   -1.6555   -2.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -2.4227   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -2.4745   -0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7734   -1.6887    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1030   -2.1064   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993   -3.2523   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010   -1.2446    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -1.6525    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8262   -2.9970   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5410   -0.8042    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3049    0.4428    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9900    0.8499    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205    2.2062    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9617    0.0250    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6510    0.4207    0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932   -2.5328    0.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3042   -2.0404    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -1.9472    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    1.6477   -1.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2014    2.8034   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    2.1906   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.4245   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    4.2157   -1.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    3.9493    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    5.3504    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    6.3148   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    5.7833    1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    3.1246    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    3.6281    2.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.6891    1.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1405    1.5714    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.8421    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    0.7517    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765   -4.5357   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704   -5.4844   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8138   -5.1907   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   -3.9186    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350   -1.6249    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711   -0.8119   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338    0.3820   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    0.8437   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    1.3557   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    2.4567   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.4291   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    1.7371   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1249   -0.7100   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.6807   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6436    0.1021    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9827   -3.4631   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4600   -3.0470   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9477   -3.0890   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3705   -3.7458    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5446   -1.1654    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0995    1.1196    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4278    2.9155    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418    1.3378    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833   -3.6311    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.9725    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -2.5887    2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7002    3.7841   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0734    3.8299    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
   10.8986   -4.7512   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159   -3.6171   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -2.9209   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0048   -2.4892    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -2.7613    3.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2993   -3.2523   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5064   -1.6525    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108193D          

110116  0  0  0  0            999 V2000
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   11.2159   -3.6171   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0209   -3.1743    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6219    0.4372   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -0.2345   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3937   -1.2058   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -1.9103   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   -1.6920   -2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2993   -3.2523   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9900    0.8499    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6510    0.4207    0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932   -2.5328    0.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4853   -1.9472    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    1.6477   -1.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2014    2.8034   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    2.1906   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.4245   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    4.2157   -1.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    3.9493    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7459    3.1246    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    3.6281    2.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.6891    1.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1405    1.5714    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.8421    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    0.7517    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765   -4.5357   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704   -5.4844   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8138   -5.1907   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   -3.9186    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6965    2.8154   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    5.9936   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    6.3211   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    7.3377   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    3.8299    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.6396    2.3258 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
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 15  3  1  0  0  0  0
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 14  7  1  0  0  0  0
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  1 63  1  0  0  0  0
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  9 67  1  0  0  0  0
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 60110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C(=C1C(=O)O[C@]1([H])[C@@]([H])(O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])C(=O)C(C(=O)C([H])([H])[H])=C(O[H])[C@]4(O[H])C(=O)C5=C(C(=C6C(=O)C(OC([H])([H])[H])=C([H])C(=O)C6=C5O[H])C([H])([H])[H])C([H])([H])[C@]34O[H])O[C@]2([H])C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,47,49,51,54-56H,11-12,14-15H2,1-8H3/t20-,21+,24+,26+,27+,39-,40+,42-,43+,44+/m1/s1

> <INCHI_KEY>
IFCBPTPGDINHLK-SPJHXACWSA-N

> <FORMULA>
C44H48O18

> <MOLECULAR_WEIGHT>
864.85

> <EXACT_MASS>
864.284064706

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
88.80948059617874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aR,12aS)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
5.127429935333334

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.770503569886327

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.24697319330060896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3302970359760433

> <JCHEM_POLAR_SURFACE_AREA>
279.17999999999995

> <JCHEM_REFRACTIVITY>
216.37360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aR,12aS)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
   10.8986   -4.7512   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159   -3.6171   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -2.9209   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   -3.1743    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   -2.4892    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -2.7613    3.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1664   -1.4628    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043   -0.8163    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -1.0284    3.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    0.1509    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    0.4372   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -0.2345   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    0.0548   -2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -1.2058   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -1.9103   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   -1.6920   -2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.4656   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    1.2274   -0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1227   -0.1439   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.9524   -0.7093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0624    1.6837   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    1.2358   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6065   -0.1150   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.0728    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.6737    0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2870   -0.3850   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -0.6558    0.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5747   -0.4089   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -1.7663   -1.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9432   -1.6555   -2.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -2.4227   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -2.4745   -0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7734   -1.6887    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1030   -2.1064   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993   -3.2523   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010   -1.2446    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -1.6525    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8262   -2.9970   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5410   -0.8042    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3049    0.4428    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9900    0.8499    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205    2.2062    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9617    0.0250    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6510    0.4207    0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932   -2.5328    0.8082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3042   -2.0404    2.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -1.9472    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290    1.6477   -1.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2014    2.8034   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    2.1906   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.4245   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    4.2157   -1.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    3.9493    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    5.3504    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    6.3148   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    5.7833    1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    3.1246    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    3.6281    2.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.6891    1.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1405    1.5714    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.8421    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    0.7517    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765   -4.5357   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704   -5.4844   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8138   -5.1907   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   -3.9186    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350   -1.6249    3.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711   -0.8119   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338    0.3820   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    0.8437   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    1.3557   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    2.4567   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.4291   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    1.7371   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.1999   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.7100   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.6807   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.9163    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    0.7703    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    1.1187    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    0.1021    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    0.2185   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    0.1409   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -1.0942   -3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -2.6699   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183   -1.2037   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -3.3894   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -3.4631   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4600   -3.0470   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9477   -3.0890   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3705   -3.7458    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5446   -1.1654    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0995    1.1196    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9558    2.1047    2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6221    2.6178    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4278    2.9155    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418    1.3378    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4833   -3.6311    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.9725    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -2.5887    2.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754   -2.3218    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    1.1079   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    3.7841   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    2.6055   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.8154   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    5.9936   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    6.3211   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    7.3377   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    3.8299    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.6396    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 32 45  1  0
 45 46  1  0
 45 47  1  0
 25 48  1  0
 48 49  1  0
 48 50  1  0
 20 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 53 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  1
 59 61  1  0
 61 62  2  0
 15  3  1  0
 59 18  1  0
 14  7  1  0
 50 22  1  0
 61 10  1  0
 47 27  1  0
 43 36  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  9 67  1  0
 13 68  1  0
 13 69  1  0
 13 70  1  0
 17 71  1  0
 17 72  1  0
 19 73  1  0
 20 74  1  6
 22 75  1  6
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  1
 27 81  1  1
 28 82  1  0
 28 83  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  6
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 44 97  1  0
 45 98  1  1
 46 99  1  0
 46100  1  0
 46101  1  0
 48102  1  6
 49103  1  0
 49104  1  0
 49105  1  0
 55106  1  0
 55107  1  0
 55108  1  0
 58109  1  0
 60110  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.899  -4.751  -1.699  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.216  -3.617  -0.916  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.224  -2.921  -0.201  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.021  -3.174   1.068  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.005  -2.489   1.879  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.848  -2.761   3.075  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.166  -1.463   1.241  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.204  -0.816   1.986  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.938  -1.028   3.309  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.429   0.151   1.312  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.622   0.437  -0.024  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.593  -0.235  -0.714  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.878   0.055  -2.150  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.394  -1.206  -0.102  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.412  -1.910  -0.865  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.630  -1.692  -2.081  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.728   1.466  -0.651  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.359   1.227  -0.012  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.123  -0.144  -0.105  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.254   1.952  -0.709  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.062   1.684  -0.040  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.052   1.236  -0.888  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.607  -0.115  -0.443  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.373   0.073   0.706  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.628   0.674   0.051  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.287  -0.385  -0.526  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.533  -0.656   0.082  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.575  -0.409  -0.990  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.010  -1.766  -1.499  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.943  -1.656  -2.686  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.857  -2.423  -1.938  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.674  -2.474  -0.335  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.773  -1.689   0.055  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.103  -2.106  -0.040  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.299  -3.252  -0.503  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.201  -1.245   0.382  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.506  -1.653   0.282  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.826  -2.997  -0.260  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.541  -0.804   0.687  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.305   0.443   1.190  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.990   0.850   1.290  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.720   2.206   1.837  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.962   0.025   0.895  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.651   0.421   0.990  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.693  -2.533   0.808  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.304  -2.040   2.104  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.485  -1.947   0.528  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.229   1.648  -1.029  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.201   2.803  -1.104  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.035   2.191  -0.810  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.569   3.425  -0.614  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.145   4.216  -1.500  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.355   3.949   0.483  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.723   5.350   0.570  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.302   6.315  -0.475  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.409   5.783   1.535  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.746   3.125   1.438  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.493   3.628   2.479  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.408   1.689   1.425  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.140   1.571   2.003  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.415   0.842   2.110  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.356   0.752   3.361  0.00  0.00           O+0
HETATM   63  H   UNK     0      10.177  -4.536  -2.507  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.370  -5.484  -1.024  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.814  -5.191  -2.111  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.615  -3.919   1.567  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.335  -1.625   3.945  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.671  -0.812  -2.801  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.934   0.382  -2.305  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.179   0.844  -2.486  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.588   1.356  -1.728  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.118   2.457  -0.369  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.906  -0.429  -1.015  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.155   1.737  -1.789  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.488   1.200  -1.916  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.125  -0.710  -1.249  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.474  -0.681  -0.063  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.560  -0.916   1.126  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.057   0.770   1.438  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.194   1.119   0.879  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.644   0.102   0.909  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.165   0.219  -1.810  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.452   0.141  -0.609  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.406  -1.094  -3.472  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.108  -2.670  -3.060  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.918  -1.204  -2.403  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.960  -3.389  -1.815  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.983  -3.463  -0.716  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.460  -3.047  -1.304  0.00  0.00           H+0
HETATM   90  H   UNK     0     -11.948  -3.089  -0.261  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.370  -3.746   0.419  0.00  0.00           H+0
HETATM   92  H   UNK     0     -12.545  -1.165   0.590  0.00  0.00           H+0
HETATM   93  H   UNK     0     -12.100   1.120   1.513  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.956   2.105   2.635  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.622   2.618   2.328  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.428   2.916   1.038  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.442   1.338   1.359  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.483  -3.631   0.978  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.121  -0.973   2.288  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.863  -2.589   2.987  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.375  -2.322   2.098  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.253   1.108  -2.013  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.700   3.784  -0.868  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.017   2.606  -0.351  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.696   2.815  -2.077  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.657   5.994  -1.471  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.191   6.321  -0.498  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.677   7.338  -0.254  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.073   3.830   3.384  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.075   0.640   2.326  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   66                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   67                                                       
CONECT   10    8   11   61                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   68   69   70                                             
CONECT   14   12   15    7                                                  
CONECT   15   14   16    3                                                  
CONECT   16   15                                                            
CONECT   17   11   18   71   72                                             
CONECT   18   17   19   20   59                                             
CONECT   19   18   73                                                       
CONECT   20   18   21   51   74                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   50   75                                             
CONECT   23   22   24   76   77                                             
CONECT   24   23   25   78   79                                             
CONECT   25   24   26   48   80                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   47   81                                             
CONECT   28   27   29   82   83                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   84   85   86                                             
CONECT   31   29   87                                                       
CONECT   32   29   33   45   88                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   89   90   91                                             
CONECT   39   37   40   92                                                  
CONECT   40   39   41   93                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   94   95   96                                             
CONECT   43   41   44   36                                                  
CONECT   44   43   97                                                       
CONECT   45   32   46   47   98                                             
CONECT   46   45   99  100  101                                             
CONECT   47   45   27                                                       
CONECT   48   25   49   50  102                                             
CONECT   49   48  103  104  105                                             
CONECT   50   48   22                                                       
CONECT   51   20   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  106  107  108                                             
CONECT   56   54                                                            
CONECT   57   53   58   59                                                  
CONECT   58   57  109                                                       
CONECT   59   57   60   61   18                                             
CONECT   60   59  110                                                       
CONECT   61   59   62   10                                                  
CONECT   62   61                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    4                                                            
CONECT   67    9                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   55                                                            
CONECT  107   55                                                            
CONECT  108   55                                                            
CONECT  109   58                                                            
CONECT  110   60                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  232    0
END

RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
   10.8986   -4.7512   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159   -3.6171   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -2.9209   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   -3.1743    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   -2.4892    1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -2.7613    3.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1664   -1.4628    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043   -0.8163    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -1.0284    3.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    0.1509    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    0.4372   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -0.2345   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    0.0548   -2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -1.2058   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -1.9103   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   -1.6920   -2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.4656   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    1.2274   -0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1227   -0.1439   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.9524   -0.7093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0624    1.6837   -0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    1.2358   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6065   -0.1150   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.0728    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.6737    0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2870   -0.3850   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -0.6558    0.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5747   -0.4089   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -1.7663   -1.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9432   -1.6555   -2.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -2.4227   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -2.4745   -0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7734   -1.6887    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1030   -2.1064   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993   -3.2523   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2010   -1.2446    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5064   -1.6525    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8262   -2.9970   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5410   -0.8042    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3049    0.4428    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9900    0.8499    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7205    2.2062    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9617    0.0250    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6510    0.4207    0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2290    1.6477   -1.0290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2014    2.8034   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    2.1906   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    3.4245   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    4.2157   -1.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    3.9493    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    5.3504    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    6.3148   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    5.7833    1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    3.1246    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    3.6281    2.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    1.6891    1.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1405    1.5714    2.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.8421    2.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    0.7517    3.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765   -4.5357   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3704   -5.4844   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8138   -5.1907   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   -3.9186    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4881    1.1999   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.7100   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.6807   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.9163    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    0.7703    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    1.1187    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    0.1021    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    0.2185   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    0.1409   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -1.0942   -3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078   -2.6699   -3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9183   -1.2037   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -3.3894   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827   -3.4631   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4600   -3.0470   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9477   -3.0890   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3705   -3.7458    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5446   -1.1654    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0995    1.1196    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9558    2.1047    2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6221    2.6178    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4278    2.9155    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418    1.3378    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1214   -0.9725    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3754   -2.3218    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    1.1079   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    3.7841   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    2.6055   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    2.8154   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    5.9936   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    6.3211   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    7.3377   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    3.8299    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.6396    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-[(3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoic acid	Generator

Chemical Formula

C₄₄H₄₈O₁₈

Average Mass

864.8500 Da

Monoisotopic Mass

864.28406 Da

IUPAC Name

(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aR,12aS)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

Traditional Name

(2S,3R,4R,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aR,12aS)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-hydroxy-3,6-dimethylbenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(C(C)=C3CC4(O)C(O[C@H]5CC[C@H](O[C@H]6C[C@@](C)(O)[C@H](OC(=O)C7=C(C)C=CC(C)=C7O)[C@H](C)O6)[C@@H](C)O5)C(=O)C(C(C)=O)=C(O)C4(O)C(=O)C3=C2O)C1=O

InChI Identifier

InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,47,49,51,54-56H,11-12,14-15H2,1-8H3/t20-,21+,24+,26+,27+,39-,40?,42-,43?,44?/m1/s1

InChI Key

IFCBPTPGDINHLK-SPJHXACWSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	9531984
Streptomyces diastatochromogenes	LOTUS Database	35616633
Streptomyces sp. MK277-AF1	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.12	ALOGPS
logP	5.13	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	0.25	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	279.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	216.37 m³·mol⁻¹	ChemAxon
Polarizability	88.81 Å³	ChemAxon
Number of Rings	7	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

NPA001096

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015992

Chemspider ID

8571262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Momose I, Chen W, Nakamura H, Naganawa H, Iinuma H, Takeuchi T: Polyketomycin, a new antibiotic from Streptomyces sp. MK277-AF1. II. Structure determination. J Antibiot (Tokyo). 1998 Jan;51(1):26-32. doi: 10.7164/antibiotics.51.26. [PubMed:9531984 ]

Showing NP-Card for Polyketomycin (NP0023642)

MOL for NP0023642 (Polyketomycin)

3D MOL for NP0023642 (Polyketomycin)

3D SDF for NP0023642 (Polyketomycin)

3D-SDF for NP0023642 (Polyketomycin)

PDB for NP0023642 (Polyketomycin)

3D PDB for NP0023642 (Polyketomycin)

SMILES for NP0023642 (Polyketomycin)

INCHI for NP0023642 (Polyketomycin)

Structure for NP0023642 (Polyketomycin)

3D Structure for NP0023642 (Polyketomycin)