NP-MRD: Showing NP-Card for JBIR-100 (NP0009433)

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Record Information

Version

2.0

Created at

2020-12-09 06:49:08 UTC

Updated at

2021-07-15 17:03:15 UTC

NP-MRD ID

NP0009433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-100

Provided By

NPAtlas

Description

TS 155-2 belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. JBIR-100 is found in Streptomyces sp. RI18. JBIR-100 was first documented in 2010 (PMID: 20808316). Based on a literature review very few articles have been published on TS 155-2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

110111  0  0  0  0            999 V2000
   -1.2411   -2.4107    2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.4471    1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.7720    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2619   -1.6854   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.5338    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.6149    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    1.0239    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.2212    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    0.4040    2.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0602    0.7970    2.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8124   -0.4285    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270    1.9023    1.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5226    3.0931    1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5216    2.0392   -0.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2789    3.5556   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122    1.2479   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    1.2361   -2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.1767   -3.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    2.1178   -2.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    2.0167   -2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    3.3468   -2.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.7944   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.7429   -3.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.1992   -1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -0.7239   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260   -1.3882   -1.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4096   -2.5887   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -1.7942   -0.7161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1189   -2.4271   -1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -0.6555   -0.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3803    0.3558   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -1.1975    0.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515   -2.0107    1.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -0.1453    1.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1307   -0.0602    0.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8331    1.0534    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    2.0568    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.8851   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450    3.2266    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480    4.0900    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    5.2849    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5438    6.0712   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    5.5636    1.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -1.3820    1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7982   -1.6590   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -2.4853    1.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3853   -3.7848    0.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5020   -4.2122    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -4.8118    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -2.0549    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.9383    3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.2412    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.7974    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.7636   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -2.4846   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -0.6399   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    1.3955    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    2.9174    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.9034    3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    2.6942    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -0.6702    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    0.7344    3.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454    1.1802    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -0.4890    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062   -1.3153    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6420   -0.6964    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    2.3320    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    2.9795    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579    2.1062   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    3.7348   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8873    4.2024   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6631    3.6173   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    0.4249   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    0.0166   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -0.7662   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854    0.4942   -4.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    3.2164   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    4.0208   -3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    3.8055   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    3.2386   -3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    0.0139   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.6769   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -2.3859   -2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -2.7862   -3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -3.5050   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -2.5416    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -3.4055   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -0.1315    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    1.1997   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    0.8191   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.0560   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.7684    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -0.4930    2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    0.8190    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.0574   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    3.4196    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    3.9062   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    6.2824    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -1.4136    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -2.4082    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -1.8418   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -0.7033   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -2.6722    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -3.7390   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -4.6668    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -5.0091    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -3.4063    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -4.5470   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -5.7736    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -4.8586    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
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 49110  1  0  0  0  0
M  END

     RDKit          3D

110111  0  0  0  0  0  0  0  0999 V2000
   -1.2411   -2.4107    2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.4471    1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.7720    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2619   -1.6854   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.5338    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.6149    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    1.0239    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.2212    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0602    0.7970    2.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8124   -0.4285    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270    1.9023    1.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5226    3.0931    1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1039    2.0167   -2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    3.3468   -2.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.7944   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.7429   -3.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.1992   -1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -0.7239   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260   -1.3882   -1.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4096   -2.5887   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -1.7942   -0.7161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1189   -2.4271   -1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -0.6555   -0.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3803    0.3558   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -1.1975    0.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120323D          

110111  0  0  0  0            999 V2000
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    4.3720   -2.6722    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -3.7390   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -4.6668    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -5.0091    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -3.4063    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -4.5470   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -5.7736    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -4.8586    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 49110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C(=O)O[C@]1([H])C([H])([H])[C@](O[H])(O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(=C(\[H])/C(=C([H])\[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12-,16-15+,22-13-,23-18-,26-19-/t24-,25-,27-,28+,29-,30-,31+,34-,35+,36-,37+,39-/m0/s1

> <INCHI_KEY>
PQLOHEMXTLVMFP-SUPGTDKOSA-N

> <FORMULA>
C39H60O11

> <MOLECULAR_WEIGHT>
704.898

> <EXACT_MASS>
704.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.91074808294083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-{[(2S,4R,5S,6S)-2-hydroxy-2-[(2S,3R,4R)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11S,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
6.739793830999998

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.68823575176314

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2176084518199444

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344805987174422

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
193.28150000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2S,4R,5S,6S)-2-hydroxy-2-[(2S,3R,4R)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11S,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110111  0  0  0  0  0  0  0  0999 V2000
   -1.2411   -2.4107    2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.4471    1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.7720    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2619   -1.6854   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.5338    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.6149    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    1.0239    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.2212    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    0.4040    2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602    0.7970    2.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8124   -0.4285    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270    1.9023    1.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5226    3.0931    1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5216    2.0392   -0.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2789    3.5556   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122    1.2479   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    1.2361   -2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.1767   -3.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    2.1178   -2.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    2.0167   -2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    3.3468   -2.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.7944   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.7429   -3.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.1992   -1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -0.7239   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0260   -1.3882   -1.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4096   -2.5887   -2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -1.7942   -0.7161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1189   -2.4271   -1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -0.6555   -0.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3803    0.3558   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -1.1975    0.9000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515   -2.0107    1.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -0.1453    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.0602    0.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8331    1.0534    1.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    2.0568    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.8851   -0.7106 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450    3.2266    0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480    4.0900    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    5.2849    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5438    6.0712   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    5.5636    1.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -1.3820    1.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7982   -1.6590   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -2.4853    1.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3853   -3.7848    0.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5020   -4.2122    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -4.8118    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -2.0549    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.9383    3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.2412    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -2.7974    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.7636   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -2.4846   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -0.6399   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    1.3955    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    2.9174    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.9034    3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    2.6942    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -0.6702    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    0.7344    3.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454    1.1802    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1173   -0.4890    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062   -1.3153    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6420   -0.6964    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570    2.3320    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    2.9795    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579    2.1062   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    3.7348   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8873    4.2024   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6631    3.6173   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    0.4249   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0128    0.0166   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -0.7662   -3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854    0.4942   -4.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064    3.2164   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    4.0208   -3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    3.8055   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    3.2386   -3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    0.0139   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.6769   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -2.3859   -2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112   -2.7862   -3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -3.5050   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -2.5416    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -3.4055   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -0.1315    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    1.1997   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    0.8191   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.0560   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.7684    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -0.4930    2.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    0.8190    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    0.0574   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    3.4196    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    3.9062   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    6.2824    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -1.4136    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -2.4082    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -1.8418   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -0.7033   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -2.6722    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -3.7390   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -4.6668    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -5.0091    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -3.4063    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -4.5470   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -5.7736    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -4.8586    1.6638 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 35 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 25  3  1  0
 50 32  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  1
  4 55  1  0
  5 56  1  0
  6 57  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  1
 11 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  6
 13 68  1  0
 14 69  1  1
 15 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 18 74  1  0
 18 75  1  0
 18 76  1  0
 19 77  1  0
 21 78  1  0
 21 79  1  0
 21 80  1  0
 25 81  1  1
 26 82  1  6
 27 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  1
 29 87  1  0
 30 88  1  1
 31 89  1  0
 31 90  1  0
 31 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  6
 39 96  1  0
 40 97  1  0
 43 98  1  0
 44 99  1  1
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  1
 47104  1  6
 48105  1  0
 48106  1  0
 48107  1  0
 49108  1  0
 49109  1  0
 49110  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.241  -2.411   2.275  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.693  -1.447   1.416  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.803  -1.772   0.108  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.262  -1.685  -0.266  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.936  -0.534   0.003  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.367   0.615   0.640  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.620   1.024   1.900  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.935   2.221   2.432  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.716   0.404   2.704  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.060   0.797   2.018  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.812  -0.429   1.623  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.927   1.902   1.071  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.523   3.093   1.744  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.522   2.039  -0.250  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.279   3.556  -0.633  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.412   1.248  -1.438  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.528   1.236  -2.476  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.909   0.177  -3.511  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.433   2.118  -2.602  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.104   2.017  -2.589  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.391   3.347  -2.759  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.291   0.794  -2.571  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.669   0.743  -3.794  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.029  -0.199  -1.726  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.112  -0.724  -0.832  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.026  -1.388  -1.535  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.410  -2.589  -2.361  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.195  -1.794  -0.716  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.119  -2.427  -1.582  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.882  -0.656  -0.006  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.380   0.356  -0.992  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.916  -1.198   0.900  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.352  -2.011   1.863  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.772  -0.145   1.567  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.131  -0.060   0.876  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.833   1.053   1.365  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.313   2.057   0.532  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.062   1.885  -0.711  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.045   3.227   0.956  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.448   4.090   0.037  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.184   5.285   0.365  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.544   6.071  -0.535  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.496   5.564   1.682  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.838  -1.382   1.098  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.798  -1.659  -0.039  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.785  -2.485   1.072  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.385  -3.785   0.604  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.502  -4.212   1.543  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.250  -4.812   0.659  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.793  -2.055   0.184  0.00  0.00           O+0
HETATM   51  H   UNK     0      -1.222  -1.938   3.302  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.002  -3.241   2.394  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.241  -2.797   2.115  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.477  -2.764  -0.119  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.791  -2.485  -0.724  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.926  -0.640  -0.439  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.752   1.395   0.167  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.580   2.917   1.670  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.022   1.903   3.016  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.595   2.694   3.188  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.621  -0.670   2.616  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.627   0.734   3.720  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.645   1.180   2.918  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.117  -0.489   0.569  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.106  -1.315   1.737  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.642  -0.696   2.318  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.857   2.332   1.094  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.160   2.979   2.656  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.658   2.106  -0.056  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.197   3.735  -0.638  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.887   4.202  -0.011  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.663   3.617  -1.665  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.195   0.425  -1.577  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.013   0.017  -3.533  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.369  -0.766  -3.378  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.685   0.494  -4.554  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.706   3.216  -2.929  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.896   4.021  -3.449  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.374   3.805  -1.758  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.364   3.239  -3.116  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.724   0.014  -0.129  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.429  -0.677  -2.353  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.311  -2.386  -2.947  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.411  -2.786  -3.080  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.483  -3.505  -1.740  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.898  -2.542   0.029  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.973  -3.406  -1.599  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.107  -0.132   0.610  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.916   1.200  -0.511  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.490   0.819  -1.474  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.995  -0.056  -1.803  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.624  -1.768   2.770  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.982  -0.493   2.597  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.272   0.819   1.635  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.052   0.057  -0.220  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.269   3.420   1.979  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.223   3.906  -1.031  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.143   6.282   1.967  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.407  -1.414   2.034  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.561  -2.408   0.197  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.267  -1.842  -1.005  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.354  -0.703  -0.212  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.372  -2.672   2.085  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.829  -3.739  -0.405  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.343  -4.667   1.013  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.082  -5.009   2.209  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.822  -3.406   2.234  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.480  -4.547  -0.093  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.712  -5.774   0.327  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.831  -4.859   1.664  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25   54                                             
CONECT    4    3    5   55                                                  
CONECT    5    4    6   56                                                  
CONECT    6    5    7   57                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   58   59   60                                             
CONECT    9    7   10   61   62                                             
CONECT   10    9   11   12   63                                             
CONECT   11   10   64   65   66                                             
CONECT   12   10   13   14   67                                             
CONECT   13   12   68                                                       
CONECT   14   12   15   16   69                                             
CONECT   15   14   70   71   72                                             
CONECT   16   14   17   73                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   74   75   76                                             
CONECT   19   17   20   77                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   78   79   80                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26    3   81                                             
CONECT   26   25   27   28   82                                             
CONECT   27   26   83   84   85                                             
CONECT   28   26   29   30   86                                             
CONECT   29   28   87                                                       
CONECT   30   28   31   32   88                                             
CONECT   31   30   89   90   91                                             
CONECT   32   30   33   34   50                                             
CONECT   33   32   92                                                       
CONECT   34   32   35   93   94                                             
CONECT   35   34   36   44   95                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   96                                                  
CONECT   40   39   41   97                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   98                                                       
CONECT   44   35   45   46   99                                             
CONECT   45   44  100  101  102                                             
CONECT   46   44   47   50  103                                             
CONECT   47   46   48   49  104                                             
CONECT   48   47  105  106  107                                             
CONECT   49   47  108  109  110                                             
CONECT   50   46   32                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  222    0
END

RDKit          3D

110111  0  0  0  0  0  0  0  0999 V2000
   -1.2411   -2.4107    2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.4471    1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.7720    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2619   -1.6854   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -0.5338    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.6149    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    1.0239    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.2212    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    0.4040    2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀O₁₁

Average Mass

704.8980 Da

Monoisotopic Mass

704.41356 Da

IUPAC Name

(2E)-4-{[(2S,4R,5S,6S)-2-hydroxy-2-[(2S,3R,4R)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11S,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-4-oxobut-2-enoic acid

Traditional Name

(2E)-4-{[(2S,4R,5S,6S)-2-hydroxy-2-[(2S,3R,4R)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11S,12Z,14Z)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1\C=C/C=C(C)\CC(C)C(O)C(C)\C=C(\C)/C=C(C)\C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC(=O)\C=C\C(O)=O)C(C)C(O1)C(C)C

InChI Identifier

InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12-,16-15+,22-13-,23-18-,26-19-

InChI Key

PQLOHEMXTLVMFP-SUPGTDKOSA-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 sp. RI18	NPAtlas	20808316

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.37	ALOGPS
logP	6.74	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.28 m³·mol⁻¹	ChemAxon
Polarizability	77.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024756

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

156593682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ueda JY, Hashimoto J, Yamamura H, Hayakawa M, Takagi M, Shin-ya K: A new 16-membered tetraene macrolide JBIR-100 from a newly identified Streptomyces species. J Antibiot (Tokyo). 2010 Oct;63(10):627-9. doi: 10.1038/ja.2010.104. Epub 2010 Sep 1. [PubMed:20808316 ]

Showing NP-Card for JBIR-100 (NP0009433)

MOL for NP0009433 (JBIR-100)

3D MOL for NP0009433 (JBIR-100)

3D SDF for NP0009433 (JBIR-100)

3D-SDF for NP0009433 (JBIR-100)

PDB for NP0009433 (JBIR-100)

3D PDB for NP0009433 (JBIR-100)

SMILES for NP0009433 (JBIR-100)

INCHI for NP0009433 (JBIR-100)

Structure for NP0009433 (JBIR-100)

3D Structure for NP0009433 (JBIR-100)