NP-MRD: Showing NP-Card for Sulfurmycin C (NP0022080)

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Record Information

Version

2.0

Created at

2021-01-06 07:18:03 UTC

Updated at

2021-07-15 17:38:05 UTC

NP-MRD ID

NP0022080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sulfurmycin C

Provided By

NPAtlas

Description

Sulfurmycin C is found in Streptomyces, Streptomyces galilaeus and Streptomyces galilaeus OBB-111-610. Based on a literature review very few articles have been published on methyl (1R,2S,4S)-4-{[(2S,4S,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

 97102  0  0  0  0            999 V2000
   -6.6947    2.8016    3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353    1.8066    2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    2.1122    2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    3.3781    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    1.2078    2.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4088    0.3851    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    0.2754    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.5149   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.2008   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -1.1066   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.8116   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.3038    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.1028    1.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3738    1.0749    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8011    0.8003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074    1.6735    1.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2545    1.4389    0.9155 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9904    2.6110    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    3.5099   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    3.0642    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.4452   -0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4114    0.6943   -0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -0.4229   -1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5760    0.0475   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7520   -0.8119   -0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5348   -1.2047    0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -2.0028   -1.6889 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4477   -2.7832   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -1.4076   -2.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0342   -2.4875   -3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -0.8747   -2.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.5478   -1.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4533    1.2654   -2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    1.1360   -0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.1341    3.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8550    0.2868    3.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7743    1.0036    4.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.9938    3.5001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0128   -0.9684    3.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.6846    5.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840   -1.2043    2.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -2.0423   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.6697   -2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -2.1444   -3.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -2.9419   -4.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -3.6343   -4.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928   -3.0524   -5.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -2.3623   -4.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   -1.5709   -3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -1.4554   -2.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -0.6123   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8150    0.0269   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562    2.6271    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    3.8087    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8734    2.9202    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    1.8572    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    0.8239    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -1.8105   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.9661    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -0.2919    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.7136    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    1.4344    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.9194    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    3.4260   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    4.5618    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.5010   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    3.1206    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    4.0536    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    2.2800    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -0.6022    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -1.2137   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    1.1171   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.0341    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689   -0.2049   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   -0.6138    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -2.5940   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539   -2.7507    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -0.6346   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -2.0228   -4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -3.3603   -3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -2.7774   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -0.4807   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    2.2385   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.6489   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    1.3898   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -1.1260    3.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.5705    3.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    0.3727    5.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -1.5614    4.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.6092    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -1.3505    5.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -0.9536    5.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.3543    5.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   -4.2358   -5.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -3.6790   -6.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -2.4680   -5.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8338   -1.0145   -3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 36  5  1  0  0  0  0
 50 44  1  0  0  0  0
 12  6  1  0  0  0  0
 34 15  1  0  0  0  0
 51  8  1  0  0  0  0
 31 23  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
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M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -6.6947    2.8016    3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353    1.8066    2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    2.1122    2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    3.3781    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    1.2078    2.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4088    0.3851    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    0.2754    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.5149   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.2008   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -1.1066   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.8116   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.3038    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.1028    1.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3738    1.0749    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8011    0.8003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074    1.6735    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.4389    0.9155 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9904    2.6110    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    3.5099   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    3.0642    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.4452   -0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4114    0.6943   -0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -0.4229   -1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5760    0.0475   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -0.8119   -0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5348   -1.2047    0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8550    0.2868    3.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7743    1.0036    4.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.9938    3.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -0.9684    3.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.6846    5.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840   -1.2043    2.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -2.0423   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.6697   -2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -2.1444   -3.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -2.9419   -4.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -3.6343   -4.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108033D          

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  5 56  1  6  0  0  0
  7 57  1  0  0  0  0
 11 58  1  0  0  0  0
 13 59  1  1  0  0  0
 15 60  1  6  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  1  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  1  0  0  0
 23 71  1  1  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  6  0  0  0
 26 75  1  0  0  0  0
 27 76  1  6  0  0  0
 28 77  1  0  0  0  0
 29 78  1  6  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 32 82  1  6  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 46 94  1  0  0  0  0
 47 95  1  0  0  0  0
 48 96  1  0  0  0  0
 49 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C([H])=C4C(=C3O[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C5([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C3([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C(=O)C([H])([H])[H])[C@]4([H])C(=O)OC([H])([H])[H])C(=O)C2=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO14/c1-15(39)13-37(47)14-24(51-25-11-21(38(4)5)35(17(3)50-25)52-26-12-23(41)31(42)16(2)49-26)28-19(30(37)36(46)48-6)10-20-29(34(28)45)33(44)27-18(32(20)43)8-7-9-22(27)40/h7-10,16-17,21,23-26,30-31,35,40-42,45,47H,11-14H2,1-6H3/t16-,17+,21+,23-,24+,25-,26-,30+,31+,35-,37-/m1/s1

> <INCHI_KEY>
PSUQQLCSYKMETC-IOWPHPMDSA-N

> <FORMULA>
C37H45NO14

> <MOLECULAR_WEIGHT>
727.76

> <EXACT_MASS>
727.284005133

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.79805395897301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,4S)-4-{[(2S,4S,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.1187685340173794

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.420967981694549

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.809534799207653

> <JCHEM_PKA_STRONGEST_BASIC>
7.278949718798327

> <JCHEM_POLAR_SURFACE_AREA>
218.82

> <JCHEM_REFRACTIVITY>
181.2607

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4S)-4-{[(2S,4S,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -6.6947    2.8016    3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353    1.8066    2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    2.1122    2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    3.3781    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    1.2078    2.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4088    0.3851    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    0.2754    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.5149   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.2008   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -1.1066   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.8116   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.3038    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.1028    1.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3738    1.0749    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8011    0.8003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074    1.6735    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.4389    0.9155 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9904    2.6110    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    3.5099   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    3.0642    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.4452   -0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4114    0.6943   -0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -0.4229   -1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5760    0.0475   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -0.8119   -0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5348   -1.2047    0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -2.0028   -1.6889 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4477   -2.7832   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -1.4076   -2.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0342   -2.4875   -3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -0.8747   -2.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.5478   -1.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4533    1.2654   -2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    1.1360   -0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.1341    3.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.2868    3.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7743    1.0036    4.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.9938    3.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -0.9684    3.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.6846    5.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840   -1.2043    2.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -2.0423   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.6697   -2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -2.1444   -3.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -2.9419   -4.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -3.6343   -4.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928   -3.0524   -5.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -2.3623   -4.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   -1.5709   -3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -1.4554   -2.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -0.6123   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8150    0.0269   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562    2.6271    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    3.8087    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8734    2.9202    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    1.8572    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    0.8239    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -1.8105   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.9661    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -0.2919    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.7136    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    1.4344    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.9194    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    3.4260   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    4.5618    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.5010   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    3.1206    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    4.0536    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    2.2800    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -0.6022    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -1.2137   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    1.1171   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.0341    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689   -0.2049   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   -0.6138    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -2.5940   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539   -2.7507    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -0.6346   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -2.0228   -4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -3.3603   -3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -2.7774   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -0.4807   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    2.2385   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.6489   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    1.3898   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -1.1260    3.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.5705    3.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    0.3727    5.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -1.5614    4.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.6092    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -1.3505    5.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -0.9536    5.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.3543    5.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   -4.2358   -5.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -3.6790   -6.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -2.4680   -5.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8338   -1.0145   -3.4074 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 13 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
  9 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 36  5  1  0
 50 44  1  0
 12  6  1  0
 34 15  1  0
 51  8  1  0
 31 23  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  6
  7 57  1  0
 11 58  1  0
 13 59  1  1
 15 60  1  6
 16 61  1  0
 16 62  1  0
 17 63  1  1
 19 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  1
 23 71  1  1
 24 72  1  0
 24 73  1  0
 25 74  1  6
 26 75  1  0
 27 76  1  6
 28 77  1  0
 29 78  1  6
 30 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  6
 33 83  1  0
 33 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  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      -6.695   2.802   3.020  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.735   1.807   2.741  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.396   2.112   2.553  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.166   3.378   2.668  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.316   1.208   2.262  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.409   0.385   1.033  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.516   0.275   0.263  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.566  -0.515  -0.863  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.426  -1.201  -1.180  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.263  -1.107  -0.401  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.162  -1.812  -0.768  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.237  -0.304   0.728  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.064  -0.103   1.592  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.374   1.075   1.230  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.906   0.801   0.800  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.907   1.674   1.508  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.255   1.439   0.916  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.990   2.611   0.608  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.494   3.510  -0.335  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.934   3.064   1.556  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.269   0.445  -0.222  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.411   0.694  -0.979  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.281  -0.423  -1.020  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.576   0.048  -0.459  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.752  -0.812  -0.858  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.535  -1.205   0.201  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.253  -2.003  -1.689  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.448  -2.783  -0.866  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.433  -1.408  -2.799  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.034  -2.487  -3.817  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.284  -0.875  -2.305  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.095   0.548  -1.151  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.453   1.265  -2.428  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.985   1.136  -0.557  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.406  -0.134   3.033  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.855   0.287   3.361  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.774   1.004   4.552  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.591  -0.994   3.500  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.013  -0.968   3.773  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.637  -0.685   5.088  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.784  -1.204   2.831  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.441  -2.042  -2.366  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.386  -2.670  -2.651  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.642  -2.144  -3.187  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.665  -2.942  -4.321  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.514  -3.634  -4.640  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.793  -3.052  -5.116  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.951  -2.362  -4.803  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.923  -1.571  -3.674  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.803  -1.455  -2.878  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.777  -0.612  -1.682  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.815   0.027  -1.373  0.00  0.00           O+0
HETATM   53  H   UNK     0      -7.656   2.627   2.511  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.293   3.809   2.699  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.873   2.920   4.115  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.394   1.857   2.057  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.407   0.824   0.526  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.308  -1.811  -0.300  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.366  -0.966   1.423  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.131  -0.292   0.867  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.542   2.714   1.391  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.836   1.434   2.594  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.848   0.919   1.735  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.020   3.426  -1.322  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.738   4.562   0.003  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.424   3.501  -0.538  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.937   3.121   1.041  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.742   4.054   2.005  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.061   2.280   2.344  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.343  -0.602   0.147  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.790  -1.214  -0.401  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.718   1.117  -0.682  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.511  -0.034   0.665  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.369  -0.205  -1.564  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.329  -0.614   0.347  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.118  -2.594  -2.054  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.754  -2.751   0.080  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.009  -0.635  -3.351  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.329  -2.023  -4.520  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.615  -3.360  -3.289  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.959  -2.777  -4.373  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.778  -0.481  -1.421  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.929   2.239  -2.540  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.133   0.649  -3.298  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.559   1.390  -2.552  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.190  -1.126   3.481  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.714   0.571   3.570  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.630   0.373   5.293  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.089  -1.561   4.338  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.355  -1.609   2.598  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.528  -1.351   5.213  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.942  -0.954   5.890  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.031   0.354   5.171  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.500  -4.236  -5.477  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.798  -3.679  -6.002  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.817  -2.468  -5.439  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.834  -1.014  -3.407  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   36   56                                             
CONECT    6    5    7   12                                                  
CONECT    7    6    8   57                                                  
CONECT    8    7    9   51                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   58                                                       
CONECT   12   10   13    6                                                  
CONECT   13   12   14   35   59                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   34   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   16   18   21   63                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   64   65   66                                             
CONECT   20   18   67   68   69                                             
CONECT   21   17   22   32   70                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   31   71                                             
CONECT   24   23   25   72   73                                             
CONECT   25   24   26   27   74                                             
CONECT   26   25   75                                                       
CONECT   27   25   28   29   76                                             
CONECT   28   27   77                                                       
CONECT   29   27   30   31   78                                             
CONECT   30   29   79   80   81                                             
CONECT   31   29   23                                                       
CONECT   32   21   33   34   82                                             
CONECT   33   32   83   84   85                                             
CONECT   34   32   15                                                       
CONECT   35   13   36   86   87                                             
CONECT   36   35   37   38    5                                             
CONECT   37   36   88                                                       
CONECT   38   36   39   89   90                                             
CONECT   39   38   40   41                                                  
CONECT   40   39   91   92   93                                             
CONECT   41   39                                                            
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   94                                                       
CONECT   47   45   48   95                                                  
CONECT   48   47   49   96                                                  
CONECT   49   48   50   97                                                  
CONECT   50   49   51   44                                                  
CONECT   51   50   52    8                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

RDKit          3D

97102  0  0  0  0  0  0  0  0999 V2000
   -6.6947    2.8016    3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353    1.8066    2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    2.1122    2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    3.3781    2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    1.2078    2.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4088    0.3851    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    0.2754    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.5149   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.2008   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -1.1066   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.8116   -0.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372   -0.3038    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.1028    1.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3738    1.0749    1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.8011    0.8003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074    1.6735    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.4389    0.9155 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9904    2.6110    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    3.5099   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    3.0642    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.4452   -0.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4114    0.6943   -0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -0.4229   -1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5760    0.0475   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -0.8119   -0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5348   -1.2047    0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527   -2.0028   -1.6889 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4477   -2.7832   -0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -1.4076   -2.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0342   -2.4875   -3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -0.8747   -2.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.5478   -1.1513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4533    1.2654   -2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    1.1360   -0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.1341    3.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.2868    3.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7743    1.0036    4.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.9938    3.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -0.9684    3.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.6846    5.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7840   -1.2043    2.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -2.0423   -2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.6697   -2.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -2.1444   -3.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -2.9419   -4.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -3.6343   -4.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928   -3.0524   -5.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508   -2.3623   -4.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9226   -1.5709   -3.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -1.4554   -2.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7768   -0.6123   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8150    0.0269   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562    2.6271    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    3.8087    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8734    2.9202    4.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    1.8572    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    0.8239    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -1.8105   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.9661    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -0.2919    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.7136    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    1.4344    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.9194    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    3.4260   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    4.5618    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.5010   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    3.1206    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    4.0536    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    2.2800    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -0.6022    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -1.2137   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    1.1171   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.0341    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689   -0.2049   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   -0.6138    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -2.5940   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7539   -2.7507    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0086   -0.6346   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -2.0228   -4.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -3.3603   -3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -2.7774   -4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -0.4807   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    2.2385   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.6489   -3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    1.3898   -2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -1.1260    3.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.5705    3.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    0.3727    5.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -1.5614    4.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -1.6092    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284   -1.3505    5.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -0.9536    5.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.3543    5.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   -4.2358   -5.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -3.6790   -6.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -2.4680   -5.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8338   -1.0145   -3.4074 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 13 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
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  9 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 36  5  1  0
 50 44  1  0
 12  6  1  0
 34 15  1  0
 51  8  1  0
 31 23  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  6
  7 57  1  0
 11 58  1  0
 13 59  1  1
 15 60  1  6
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 38 89  1  0
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 40 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,2S,4S)-4-{[(2S,4S,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₃₇H₄₅NO₁₄

Average Mass

727.7600 Da

Monoisotopic Mass

727.28401 Da

IUPAC Name

methyl (1R,2S,4S)-4-{[(2S,4S,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1C2=C([C@H](C[C@]1(O)CC(C)=O)O[C@@H]1C[C@@H]([C@H](O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](C)O1)N(C)C)C(O)=C1C(=O)C3=C(C=CC=C3O)C(=O)C1=C2

InChI Identifier

InChI=1S/C37H45NO14/c1-15(39)13-37(47)14-24(51-25-11-21(38(4)5)35(17(3)50-25)52-26-12-23(41)31(42)16(2)49-26)28-19(30(37)36(46)48-6)10-20-29(34(28)45)33(44)27-18(32(20)43)8-7-9-22(27)40/h7-10,16-17,21,23-26,30-31,35,40-42,45,47H,11-14H2,1-6H3/t16-,17+,21+,23-,24+,25-,26-,30+,31+,35-,37-/m1/s1

InChI Key

PSUQQLCSYKMETC-IOWPHPMDSA-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	7186414
Streptomyces galilaeus	LOTUS Database	35616633
Streptomyces galilaeus OBB-111-610	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	2.2	ALOGPS
logP	2.12	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	7.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	218.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.26 m³·mol⁻¹	ChemAxon
Polarizability	75.8 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020983

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sulfurmycin C (NP0022080)

MOL for NP0022080 (Sulfurmycin C)

3D MOL for NP0022080 (Sulfurmycin C)

3D SDF for NP0022080 (Sulfurmycin C)

3D-SDF for NP0022080 (Sulfurmycin C)

PDB for NP0022080 (Sulfurmycin C)

3D PDB for NP0022080 (Sulfurmycin C)

SMILES for NP0022080 (Sulfurmycin C)

INCHI for NP0022080 (Sulfurmycin C)

Structure for NP0022080 (Sulfurmycin C)

3D Structure for NP0022080 (Sulfurmycin C)