NP-MRD: Showing NP-Card for Erythromycin (NP0002839)

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Record Information

Version

2.0

Created at

2020-11-23 19:41:43 UTC

Updated at

2021-08-12 19:52:17 UTC

NP-MRD ID

NP0002839

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythromycin

Provided By

BMRB

Description

Erythromycin is found in Aeromicrobium erythreum, Saccharopolyspora erythraea, Streptomyces albidoflavus, Streptomyces bacillaris, Streptomyces hygroscopicus and Streptomyces platensis. Based on a literature review very few articles have been published on (3R,4R,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652311232020412D          

 51 53  0  0  1  0            999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 18  2  1  1  0  0  0
 18 16  1  0  0  0  0
 19  3  1  6  0  0  0
 19 15  1  0  0  0  0
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 24 15  1  0  0  0  0
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 26 17  1  0  0  0  0
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 31 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 28 34  1  0  0  0  0
 35  8  1  6  0  0  0
 35 16  1  0  0  0  0
 32 35  1  0  0  0  0
 36  9  1  6  0  0  0
 36 17  1  0  0  0  0
 31 36  1  0  0  0  0
 37 10  1  6  0  0  0
 37 25  1  0  0  0  0
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 38 11  1  0  0  0  0
 38 12  1  0  0  0  0
 24 38  1  6  0  0  0
 39 27  2  0  0  0  0
 28 40  1  1  0  0  0
 30 41  1  1  0  0  0
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 43 33  2  0  0  0  0
 35 44  1  1  0  0  0
 37 45  1  1  0  0  0
 46 13  1  0  0  0  0
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 19 47  1  0  0  0  0
 34 47  1  0  0  0  0
 23 48  1  0  0  0  0
 26 48  1  0  0  0  0
 25 49  1  0  0  0  0
 49 33  1  0  0  0  0
 26 50  1  1  0  0  0
 29 50  1  1  0  0  0
 32 51  1  6  0  0  0
 34 51  1  1  0  0  0
M  END

NP0002839
     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   -4.5378    4.3537   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    4.2939   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    4.5188   -0.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2954    3.6587    0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.4860    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.4498    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    1.1609   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0070    0.6605   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.1111    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7172   -0.9077    0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -2.1029    0.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2510   -3.1781    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -4.5456    1.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6002   -5.4880    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -4.9677    2.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -6.2228    2.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -4.6683   -0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1065   -4.6072    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.5671   -1.1309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4114   -3.8026   -2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -2.3290   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    0.1413    1.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1879    0.5150    3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.4120    1.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1010   -0.4540    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -1.4088    0.6793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4925   -2.7007    0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -3.5409    1.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6831   -3.2683    2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -3.2636    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3250    3.9579   -2.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7987    5.0434   -1.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8943    6.5666   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6985   -4.6172   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3034    3.0646    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    1.3391   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1365    1.5494    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0818    4.1200   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    4.3707   -4.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8514    5.2694    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 46112  1  0
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 48114  1  0
 50115  1  0
 50116  1  0
 50117  1  0
 51118  1  0
M  END


  Mrv1652311232020412D          

 51 53  0  0  1  0            999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7124    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7158    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394    1.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 18  2  1  1  0  0  0
 18 16  1  0  0  0  0
 19  3  1  6  0  0  0
 19 15  1  0  0  0  0
 20  4  1  1  0  0  0
 21  5  1  6  0  0  0
 22  6  1  1  0  0  0
 23  7  1  6  0  0  0
 24 15  1  0  0  0  0
 25 14  1  6  0  0  0
 26 17  1  0  0  0  0
 18 27  1  0  0  0  0
 20 27  1  0  0  0  0
 28 24  1  0  0  0  0
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 30 20  1  0  0  0  0
 31 23  1  0  0  0  0
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 22 33  1  0  0  0  0
 28 34  1  0  0  0  0
 35  8  1  6  0  0  0
 35 16  1  0  0  0  0
 32 35  1  0  0  0  0
 36  9  1  6  0  0  0
 36 17  1  0  0  0  0
 31 36  1  0  0  0  0
 37 10  1  6  0  0  0
 37 25  1  0  0  0  0
 30 37  1  0  0  0  0
 38 11  1  0  0  0  0
 38 12  1  0  0  0  0
 24 38  1  6  0  0  0
 39 27  2  0  0  0  0
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 31 42  1  1  0  0  0
 43 33  2  0  0  0  0
 35 44  1  1  0  0  0
 37 45  1  1  0  0  0
 46 13  1  0  0  0  0
 36 46  1  1  0  0  0
 19 47  1  0  0  0  0
 34 47  1  0  0  0  0
 23 48  1  0  0  0  0
 26 48  1  0  0  0  0
 25 49  1  0  0  0  0
 49 33  1  0  0  0  0
 26 50  1  1  0  0  0
 29 50  1  1  0  0  0
 32 51  1  6  0  0  0
 34 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0002839

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-,31+,32-,34-,35-,36-,37-/m1/s1

> <INCHI_KEY>
ULGZDMOVFRHVEP-AWDTWOKFSA-N

> <FORMULA>
C37H67NO13

> <MOLECULAR_WEIGHT>
733.937

> <EXACT_MASS>
733.461241221

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
78.98835832315156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_LOGP>
2.596388847333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.90862050588721

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438841177083088

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974796874835

> <JCHEM_POLAR_SURFACE_AREA>
193.90999999999997

> <JCHEM_REFRACTIVITY>
186.03710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002839
     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   -4.5378    4.3537   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    4.2939   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    4.5188   -0.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2954    3.6587    0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.4860    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.4498    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    1.1609   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0070    0.6605   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.1111    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7172   -0.9077    0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -2.1029    0.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2510   -3.1781    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -4.5456    1.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6002   -5.4880    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -4.9677    2.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -6.2228    2.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -4.6683   -0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1065   -4.6072    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.5671   -1.1309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4114   -3.8026   -2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -2.3290   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    0.1413    1.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1879    0.5150    3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.4120    1.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1010   -0.4540    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -1.4088    0.6793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4925   -2.7007    0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -3.5409    1.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6831   -3.2683    2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -3.2636    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -2.6704    0.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5042   -2.4561    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479   -1.8061   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -3.6978    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.3724   -0.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1015   -1.2655   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    1.8042    0.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7667    2.7311    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    2.0550   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.9478    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    3.3159    0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2269    3.1499   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    4.1892   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    5.4111   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    3.9579   -2.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0979    4.5810   -3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    4.4396   -2.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7529    3.3152   -2.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    5.0434   -1.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8943    6.5666   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    5.0546    0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    5.4114   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    3.8019   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    3.9437   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    5.1454   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    3.3137   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    5.4921   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.4041   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136    1.5460   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.2103   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    0.0829    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.4110   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -1.9761   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -3.2383    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.8174    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -6.0983    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -4.8724    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -6.1001   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -6.9994    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -6.4131    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -6.4415    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -5.6305   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -4.8387   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -3.6484   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -2.9070   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -4.6172   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -4.1461   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.9999    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.3085    3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -0.2038    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.4916    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.1708    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -1.2524    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -4.6082    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.2215    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -2.9340    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -2.5635    3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -2.5741    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -4.2338    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -3.3916   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.7230   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   -1.9346   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -2.2350   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -3.8372   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -3.7087    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -4.6033    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -0.5028    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -2.0717   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    3.7091    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.2062    3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    3.0646    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    1.3391   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    1.3305   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.5494    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    3.8207    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    2.6180    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    4.1355   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.5387   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    2.8508   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    4.1200   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    4.3707   -4.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    5.6636   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    5.1741   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    2.8644   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    6.9697   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    6.7167   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    7.0884   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    5.2694    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
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 13 14  1  0
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 17 18  1  0
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  9 22  1  0
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 51118  1  0
M  END

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.633   4.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.808   7.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.474  -3.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.530   5.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.958  -0.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.967   3.681   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.818   5.893   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.520   3.583   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.484  -2.043   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   22                                                            
CONECT    7   23                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   37                                                            
CONECT   11   38                                                            
CONECT   12   38                                                            
CONECT   13   46                                                            
CONECT   14    1   25                                                       
CONECT   15   19   24                                                       
CONECT   16   18   35                                                       
CONECT   17   26   36                                                       
CONECT   18    2   16   27                                                  
CONECT   19    3   15   47                                                  
CONECT   20    4   27   30                                                  
CONECT   21    5   29   32                                                  
CONECT   22    6   29   33                                                  
CONECT   23    7   31   48                                                  
CONECT   24   15   28   38                                                  
CONECT   25   14   37   49                                                  
CONECT   26   17   48   50                                                  
CONECT   27   18   20   39                                                  
CONECT   28   24   34   40                                                  
CONECT   29   21   22   50                                                  
CONECT   30   20   37   41                                                  
CONECT   31   23   36   42                                                  
CONECT   32   21   35   51                                                  
CONECT   33   22   43   49                                                  
CONECT   34   28   47   51                                                  
CONECT   35    8   16   32   44                                             
CONECT   36    9   17   31   46                                             
CONECT   37   10   25   30   45                                             
CONECT   38   11   12   24                                                  
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   33                                                            
CONECT   44   35                                                            
CONECT   45   37                                                            
CONECT   46   13   36                                                       
CONECT   47   19   34                                                       
CONECT   48   23   26                                                       
CONECT   49   25   33                                                       
CONECT   50   26   29                                                       
CONECT   51   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    NP0002839
HETATM    1  C1  UNL     1      -4.538   4.354  -1.616  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.053   4.294  -2.046  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.213   4.519  -0.849  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.295   3.659   0.204  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.806   2.486   0.584  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.609   2.450   1.593  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.567   1.161  -0.023  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.007   0.660  -0.335  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.802   0.111   0.562  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.717  -0.908   0.975  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.574  -2.103   0.292  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.251  -3.178   1.249  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.787  -4.546   1.019  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.600  -5.488   0.757  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.403  -4.968   2.192  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.922  -6.223   2.194  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.760  -4.668  -0.098  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.107  -4.607   0.332  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.608  -3.567  -1.131  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.411  -3.803  -2.007  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.665  -2.329  -0.542  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.786   0.141   1.618  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.188   0.515   3.006  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.670   0.412   1.280  1.00  0.00           C  
HETATM   25  O7  UNL     1       1.101  -0.454   0.294  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.017  -1.409   0.679  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.493  -2.701   0.592  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.168  -3.541   1.465  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.683  -3.268   2.869  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.661  -3.264   1.442  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.072  -2.670   0.113  1.00  0.00           C  
HETATM   32  N1  UNL     1       5.504  -2.456   0.125  1.00  0.00           N  
HETATM   33  C24 UNL     1       5.948  -1.806  -1.108  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.209  -3.698   0.213  1.00  0.00           C  
HETATM   35  C26 UNL     1       3.322  -1.372  -0.067  1.00  0.00           C  
HETATM   36  O9  UNL     1       3.102  -1.266  -1.463  1.00  0.00           O  
HETATM   37  C27 UNL     1       1.000   1.804   0.923  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.767   2.731   2.074  1.00  0.00           C  
HETATM   39  O10 UNL     1       0.159   2.055  -0.185  1.00  0.00           O  
HETATM   40  C29 UNL     1       2.368   1.948   0.344  1.00  0.00           C  
HETATM   41  C30 UNL     1       2.807   3.316   0.029  1.00  0.00           C  
HETATM   42  C31 UNL     1       4.227   3.150  -0.584  1.00  0.00           C  
HETATM   43  C32 UNL     1       2.101   4.189  -0.873  1.00  0.00           C  
HETATM   44  O11 UNL     1       2.167   5.411  -0.565  1.00  0.00           O  
HETATM   45  C33 UNL     1       1.325   3.958  -2.078  1.00  0.00           C  
HETATM   46  C34 UNL     1       2.098   4.581  -3.299  1.00  0.00           C  
HETATM   47  C35 UNL     1      -0.058   4.440  -2.226  1.00  0.00           C  
HETATM   48  O12 UNL     1      -0.753   3.315  -2.793  1.00  0.00           O  
HETATM   49  C36 UNL     1      -0.799   5.043  -1.120  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.894   6.567  -1.453  1.00  0.00           C  
HETATM   51  O13 UNL     1      -0.191   5.055   0.134  1.00  0.00           O  
HETATM   52  H1  UNL     1      -4.875   5.411  -1.606  1.00  0.00           H  
HETATM   53  H2  UNL     1      -5.172   3.802  -2.325  1.00  0.00           H  
HETATM   54  H3  UNL     1      -4.563   3.944  -0.588  1.00  0.00           H  
HETATM   55  H4  UNL     1      -2.927   5.145  -2.742  1.00  0.00           H  
HETATM   56  H5  UNL     1      -2.988   3.314  -2.542  1.00  0.00           H  
HETATM   57  H6  UNL     1      -2.705   5.492  -0.434  1.00  0.00           H  
HETATM   58  H7  UNL     1      -2.257   1.404  -1.092  1.00  0.00           H  
HETATM   59  H8  UNL     1      -4.714   1.546  -0.365  1.00  0.00           H  
HETATM   60  H9  UNL     1      -4.094   0.210  -1.317  1.00  0.00           H  
HETATM   61  H10 UNL     1      -4.331   0.083   0.528  1.00  0.00           H  
HETATM   62  H11 UNL     1      -1.245  -0.411  -0.297  1.00  0.00           H  
HETATM   63  H12 UNL     1      -1.707  -1.976  -0.422  1.00  0.00           H  
HETATM   64  H13 UNL     1      -1.119  -3.238   1.324  1.00  0.00           H  
HETATM   65  H14 UNL     1      -2.525  -2.817   2.289  1.00  0.00           H  
HETATM   66  H15 UNL     1      -1.366  -6.098   1.662  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.685  -4.872   0.602  1.00  0.00           H  
HETATM   68  H17 UNL     1      -1.750  -6.100  -0.143  1.00  0.00           H  
HETATM   69  H18 UNL     1      -3.131  -6.999   1.994  1.00  0.00           H  
HETATM   70  H19 UNL     1      -4.840  -6.413   1.649  1.00  0.00           H  
HETATM   71  H20 UNL     1      -4.190  -6.441   3.281  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.638  -5.631  -0.613  1.00  0.00           H  
HETATM   73  H22 UNL     1      -5.671  -4.839  -0.445  1.00  0.00           H  
HETATM   74  H23 UNL     1      -4.513  -3.648  -1.793  1.00  0.00           H  
HETATM   75  H24 UNL     1      -2.239  -2.907  -2.650  1.00  0.00           H  
HETATM   76  H25 UNL     1      -2.699  -4.617  -2.732  1.00  0.00           H  
HETATM   77  H26 UNL     1      -1.512  -4.146  -1.502  1.00  0.00           H  
HETATM   78  H27 UNL     1      -0.622  -1.000   1.784  1.00  0.00           H  
HETATM   79  H28 UNL     1      -0.297   0.308   3.676  1.00  0.00           H  
HETATM   80  H29 UNL     1      -1.948  -0.204   3.452  1.00  0.00           H  
HETATM   81  H30 UNL     1      -1.615   1.492   3.170  1.00  0.00           H  
HETATM   82  H31 UNL     1       1.216   0.171   2.215  1.00  0.00           H  
HETATM   83  H32 UNL     1       2.236  -1.252   1.756  1.00  0.00           H  
HETATM   84  H33 UNL     1       1.994  -4.608   1.234  1.00  0.00           H  
HETATM   85  H34 UNL     1       1.771  -4.221   3.452  1.00  0.00           H  
HETATM   86  H35 UNL     1       0.650  -2.934   2.932  1.00  0.00           H  
HETATM   87  H36 UNL     1       2.396  -2.563   3.383  1.00  0.00           H  
HETATM   88  H37 UNL     1       3.899  -2.574   2.253  1.00  0.00           H  
HETATM   89  H38 UNL     1       4.171  -4.234   1.598  1.00  0.00           H  
HETATM   90  H39 UNL     1       3.781  -3.392  -0.685  1.00  0.00           H  
HETATM   91  H40 UNL     1       5.753  -0.723  -0.974  1.00  0.00           H  
HETATM   92  H41 UNL     1       7.051  -1.935  -1.202  1.00  0.00           H  
HETATM   93  H42 UNL     1       5.447  -2.235  -1.993  1.00  0.00           H  
HETATM   94  H43 UNL     1       6.964  -3.837  -0.617  1.00  0.00           H  
HETATM   95  H44 UNL     1       6.845  -3.709   1.144  1.00  0.00           H  
HETATM   96  H45 UNL     1       5.601  -4.603   0.202  1.00  0.00           H  
HETATM   97  H46 UNL     1       3.960  -0.503   0.232  1.00  0.00           H  
HETATM   98  H47 UNL     1       2.612  -2.072  -1.780  1.00  0.00           H  
HETATM   99  H48 UNL     1       1.304   3.709   2.001  1.00  0.00           H  
HETATM  100  H49 UNL     1       0.990   2.206   3.017  1.00  0.00           H  
HETATM  101  H50 UNL     1      -0.303   3.065   1.997  1.00  0.00           H  
HETATM  102  H51 UNL     1       0.317   1.339  -0.821  1.00  0.00           H  
HETATM  103  H52 UNL     1       2.523   1.330  -0.576  1.00  0.00           H  
HETATM  104  H53 UNL     1       3.137   1.549   1.075  1.00  0.00           H  
HETATM  105  H54 UNL     1       3.036   3.821   1.000  1.00  0.00           H  
HETATM  106  H55 UNL     1       4.823   2.618   0.173  1.00  0.00           H  
HETATM  107  H56 UNL     1       4.684   4.136  -0.754  1.00  0.00           H  
HETATM  108  H57 UNL     1       4.164   2.539  -1.490  1.00  0.00           H  
HETATM  109  H58 UNL     1       1.472   2.851  -2.328  1.00  0.00           H  
HETATM  110  H59 UNL     1       3.082   4.120  -3.368  1.00  0.00           H  
HETATM  111  H60 UNL     1       1.540   4.371  -4.226  1.00  0.00           H  
HETATM  112  H61 UNL     1       2.231   5.664  -3.104  1.00  0.00           H  
HETATM  113  H62 UNL     1      -0.137   5.174  -3.113  1.00  0.00           H  
HETATM  114  H63 UNL     1      -0.155   2.864  -3.443  1.00  0.00           H  
HETATM  115  H64 UNL     1      -1.732   6.970  -0.848  1.00  0.00           H  
HETATM  116  H65 UNL     1      -1.145   6.717  -2.501  1.00  0.00           H  
HETATM  117  H66 UNL     1       0.011   7.088  -1.158  1.00  0.00           H  
HETATM  118  H67 UNL     1      -0.851   5.269   0.818  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   49   57
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   58
CONECT    8   59   60   61
CONECT    9   10   22   62
CONECT   10   11
CONECT   11   12   21   63
CONECT   12   13   64   65
CONECT   13   14   15   17
CONECT   14   66   67   68
CONECT   15   16
CONECT   16   69   70   71
CONECT   17   18   19   72
CONECT   18   73
CONECT   19   20   21   74
CONECT   20   75   76   77
CONECT   22   23   24   78
CONECT   23   79   80   81
CONECT   24   25   37   82
CONECT   25   26
CONECT   26   27   35   83
CONECT   27   28
CONECT   28   29   30   84
CONECT   29   85   86   87
CONECT   30   31   88   89
CONECT   31   32   35   90
CONECT   32   33   34
CONECT   33   91   92   93
CONECT   34   94   95   96
CONECT   35   36   97
CONECT   36   98
CONECT   37   38   39   40
CONECT   38   99  100  101
CONECT   39  102
CONECT   40   41  103  104
CONECT   41   42   43  105
CONECT   42  106  107  108
CONECT   43   44   44   45
CONECT   45   46   47  109
CONECT   46  110  111  112
CONECT   47   48   49  113
CONECT   48  114
CONECT   49   50   51
CONECT   50  115  116  117
CONECT   51  118
END

NP0002839
     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   -4.5378    4.3537   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    4.2939   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    4.5188   -0.8493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2954    3.6587    0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.4860    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6089    2.4498    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    1.1609   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0070    0.6605   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.1111    0.5621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7172   -0.9077    0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740   -2.1029    0.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2510   -3.1781    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -4.5456    1.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6002   -5.4880    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -4.9677    2.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -6.2228    2.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -4.6683   -0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1065   -4.6072    0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.5671   -1.1309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4114   -3.8026   -2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -2.3290   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    0.1413    1.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1879    0.5150    3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697    0.4120    1.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1010   -0.4540    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -1.4088    0.6793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4925   -2.7007    0.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -3.5409    1.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6831   -3.2683    2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -3.2636    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -2.6704    0.1125 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5042   -2.4561    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479   -1.8061   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -3.6978    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.3724   -0.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1015   -1.2655   -1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    1.8042    0.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7667    2.7311    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    2.0550   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.9478    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    3.3159    0.0295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2269    3.1499   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    4.1892   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    5.4111   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    3.9579   -2.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0979    4.5810   -3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    4.4396   -2.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7529    3.3152   -2.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    5.0434   -1.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8943    6.5666   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    5.0546    0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8754    5.4114   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    3.8019   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    3.9437   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9273    5.1454   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    3.3137   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    5.4921   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    1.4041   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136    1.5460   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.2103   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    0.0829    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -0.4110   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -1.9761   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -3.2383    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -2.8174    2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -6.0983    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -4.8724    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -6.1001   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -6.9994    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -6.4131    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -6.4415    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -5.6305   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -4.8387   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -3.6484   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -2.9070   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -4.6172   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -4.1461   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -0.9999    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.3085    3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -0.2038    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    1.4916    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.1708    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -1.2524    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -4.6082    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -4.2215    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -2.9340    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -2.5635    3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -2.5741    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -4.2338    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -3.3916   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -0.7230   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   -1.9346   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -2.2350   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641   -3.8372   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -3.7087    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -4.6033    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -0.5028    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -2.0717   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    3.7091    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.2062    3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    3.0646    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    1.3391   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    1.3305   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.5494    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    3.8207    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₇NO₁₃

Average Mass

733.9370 Da

Monoisotopic Mass

733.46124 Da

IUPAC Name

(3R,4R,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

InChI Identifier

InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-,31+,32-,34-,35-,36-,37-/m1/s1

InChI Key

ULGZDMOVFRHVEP-AWDTWOKFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aeromicrobium erythreum	LOTUS Database	35616633
Saccharopolyspora erythraea	LOTUS Database	35616633
Streptomyces albidoflavus	LOTUS Database	35616633
Streptomyces bacillaris	LOTUS Database	35616633
Streptomyces hygroscopicus	LOTUS Database	35616633
Streptomyces platensis	LOTUS Database	35616633

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	2.6	ChemAxon
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.04 m³·mol⁻¹	ChemAxon
Polarizability	78.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Erythromycin (NP0002839)

MOL for NP0002839 (Erythromycin)

3D MOL for NP0002839 (Erythromycin)

3D SDF for NP0002839 (Erythromycin)

3D-SDF for NP0002839 (Erythromycin)

PDB for NP0002839 (Erythromycin)

3D PDB for NP0002839 (Erythromycin)

SMILES for NP0002839 (Erythromycin)

INCHI for NP0002839 (Erythromycin)

Structure for NP0002839 (Erythromycin)

3D Structure for NP0002839 (Erythromycin)