NP-MRD: Showing NP-Card for Thaxteramide B1 (NP0019902)

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Record Information

Version

2.0

Created at

2021-01-06 05:25:48 UTC

Updated at

2021-07-15 17:32:13 UTC

NP-MRD ID

NP0019902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thaxteramide B1

Provided By

NPAtlas

Description

Thaxteramide B1 is found in Jahnella thaxteri. Based on a literature review very few articles have been published on (2R)-2-({3-[(2-{[(2R)-2-{[(2S)-2-{[(2R)-2-[(3-amino-1-hydroxy-4-methyl-7-phenylhept-6-en-1-ylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-methoxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene}amino)-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107493D          

123125  0  0  0  0            999 V2000
    8.6084    3.8729    3.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    4.0837    2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    3.4291    3.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    3.6891    2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0485    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    2.1348    3.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    1.4197    4.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1951    0.2454    3.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9408    0.6999    1.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.3680    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.2532    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.5321    0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4682   -0.1074    0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.3822    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    1.5817    0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -0.4985    0.7983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6622   -1.2569    2.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7928   -2.0776    2.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    0.2070    0.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613   -0.1720    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388   -1.2746    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694    0.6991    0.8867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9666    0.3715    0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2880   -0.6616    1.9384 N   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7079    0.1319   -0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2368   -1.1121   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1799    0.1087   -0.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9144    0.0049   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3972    0.1581   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1173    0.0672   -3.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4535   -0.1832   -3.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1305   -0.2493   -5.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4513   -0.0618   -6.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0865    0.1947   -6.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4541    0.2539   -5.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    1.9511   -0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0546    1.8905   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    2.5812   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -0.6989    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -0.4415    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.1402    2.8465 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5353   -3.2928    2.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3645   -4.0281    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -5.1529    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -3.2288    1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -3.8357    0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5158   -2.9951   -0.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1765   -1.7904   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -1.5126   -1.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -0.9539   -1.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    0.2292   -2.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1354    0.0292   -3.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5079   -0.1592   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    0.9094   -2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5688    0.7655   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593   -0.4926   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3138   -0.6531   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -1.5767   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -1.4308   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890    1.4023   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637    1.2416   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    2.6606   -1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    1.8813    4.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    2.5098    4.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918    3.5001    4.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2080    4.8406    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    3.0848    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    4.4132    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.3081    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    1.0797    5.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    2.1550    4.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.2456    3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.1406    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.0120   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -1.1929    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -1.2750    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -0.5836    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.8859    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203   -1.5484    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648    1.1321    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083    1.2335    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3978    1.6420    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5485    1.2879    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0557   -0.3624    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4849   -0.9127    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4474    1.0090   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9975   -1.8846   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1720   -1.5898   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5253   -0.9604   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5227   -0.7238    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4515    1.0700    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9958   -0.2143   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3214    0.4104   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0642   -0.3430   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1776   -0.4425   -5.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9438   -0.0952   -7.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5271    0.3586   -7.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3686    0.4549   -5.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    2.5085    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    0.8602   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.5984   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    2.1270   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    3.2238   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -2.5061    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -4.1348    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -3.4435    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -2.2674    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -4.8151    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -4.1828   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   -3.5417   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -2.6350    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   -1.2058   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.3738   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    0.9612   -3.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -0.8062   -3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110    1.9538   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2381    1.6129   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1416   -0.8057   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025   -2.5643   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3347   -2.3001   -2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    2.8423   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    1.1822    5.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967    2.2689    4.7509 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
    8.6084    3.8729    3.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    4.0837    2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    3.4291    3.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    3.6891    2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0485    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    2.1348    3.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    1.4197    4.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.2454    3.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9408    0.6999    1.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.3680    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.2532    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.5321    0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4682   -0.1074    0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107493D          

123125  0  0  0  0            999 V2000
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   11.5688    0.7655   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593   -0.4926   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3138   -0.6531   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -1.5767   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -1.4308   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890    1.4023   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637    1.2416   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    2.6606   -1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1077    2.5098    4.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918    3.5001    4.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2080    4.8406    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    3.0848    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    4.4132    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.3081    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    1.0797    5.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    2.1550    4.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.2456    3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.1406    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.0120   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0019902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H59N7O12/c1-27(8-7-11-29-9-5-4-6-10-29)34(46)24-39(57)50-37(26-53)43(60)52-41(28(2)54)44(61)51-35(22-31-14-18-33(64-3)19-15-31)42(59)48-25-40(58)47-21-20-38(56)49-36(45(62)63)23-30-12-16-32(55)17-13-30/h4-7,9-19,27-28,34-37,41,53-55H,8,20-26,46H2,1-3H3,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,51,61)(H,52,60)(H,62,63)/b11-7+/t27-,28-,34-,35+,36+,37+,41-/m0/s1

> <INCHI_KEY>
QWQKYQBPIBBPHE-PZGIPZISSA-N

> <FORMULA>
C45H59N7O12

> <MOLECULAR_WEIGHT>
890.004

> <EXACT_MASS>
889.422170368

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
94.96032131250931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(3-{2-[(2R)-2-[(2S,3S)-2-[(2R)-2-[(3S,4S,6E)-3-amino-4-methyl-7-phenylhept-6-enamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-methoxyphenyl)propanamido]acetamido}propanamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.627125390715406

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.750271293321683

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.318074721567576

> <JCHEM_PKA_STRONGEST_BASIC>
9.145926891397435

> <JCHEM_POLAR_SURFACE_AREA>
307.84000000000003

> <JCHEM_REFRACTIVITY>
233.81610000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-{2-[(2R)-2-[(2S,3S)-2-[(2R)-2-[(3S,4S,6E)-3-amino-4-methyl-7-phenylhept-6-enamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-methoxyphenyl)propanamido]acetamido}propanamido)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
    8.6084    3.8729    3.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    4.0837    2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    3.4291    3.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    3.6891    2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0485    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    2.1348    3.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    1.4197    4.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.2454    3.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9408    0.6999    1.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.3680    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.2532    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.5321    0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4682   -0.1074    0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.3822    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    1.5817    0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -0.4985    0.7983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6622   -1.2569    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -2.0776    2.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    0.2070    0.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613   -0.1720    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388   -1.2746    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694    0.6991    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    0.3715    0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2880   -0.6616    1.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7079    0.1319   -0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2368   -1.1121   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1799    0.1087   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9144    0.0049   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3972    0.1581   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1173    0.0672   -3.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4535   -0.1832   -3.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1305   -0.2493   -5.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4513   -0.0618   -6.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0865    0.1947   -6.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4541    0.2539   -5.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    1.9511   -0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0546    1.8905   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    2.5812   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -0.6989    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -0.4415    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.1402    2.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
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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       8.608   3.873   3.452  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.398   4.084   2.777  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.230   3.429   3.123  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.053   3.689   2.397  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.855   3.049   2.710  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.733   2.135   3.722  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.494   1.420   4.111  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.195   0.245   3.222  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.941   0.700   1.827  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.598   0.368   1.420  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.069  -0.253   2.384  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.178   0.532   0.239  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.468  -0.107   0.479  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.753   0.382   0.507  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.042   1.582   0.308  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.923  -0.499   0.798  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.662  -1.257   2.124  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.793  -2.078   2.349  0.00  0.00           O+0
HETATM   19  N   UNK     0      -5.127   0.207   0.984  0.00  0.00           N+0
HETATM   20  C   UNK     0      -6.461  -0.172   0.594  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.539  -1.275   0.018  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.569   0.699   0.887  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.967   0.372   0.949  0.00  0.00           C+0
HETATM   24  N   UNK     0      -9.288  -0.662   1.938  0.00  0.00           N+0
HETATM   25  C   UNK     0      -9.708   0.132  -0.328  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.237  -1.112  -1.055  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.180   0.109  -0.162  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.914   0.005  -1.410  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.397   0.158  -2.597  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.117   0.067  -3.852  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.454  -0.183  -3.910  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.130  -0.249  -5.139  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.451  -0.062  -6.314  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.086   0.195  -6.266  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.454   0.254  -5.054  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.383   1.951  -0.228  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.055   1.891  -1.582  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.850   2.581  -0.462  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.331  -0.699   3.144  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.465  -0.442   3.267  0.00  0.00           O+0
HETATM   41  N   UNK     0       2.871  -2.140   2.846  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.535  -3.293   2.614  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.365  -4.028   1.525  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.088  -5.153   1.181  0.00  0.00           O+0
HETATM   45  N   UNK     0       4.469  -3.229   1.012  0.00  0.00           N+0
HETATM   46  C   UNK     0       5.366  -3.836   0.081  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.516  -2.995  -0.296  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.176  -1.790  -1.094  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.067  -1.513  -1.501  0.00  0.00           O+0
HETATM   50  N   UNK     0       7.335  -0.954  -1.350  0.00  0.00           N+0
HETATM   51  C   UNK     0       7.207   0.229  -2.150  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.135   0.029  -3.357  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.508  -0.159  -2.816  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.318   0.909  -2.605  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.569   0.766  -2.087  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.059  -0.493  -1.757  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.314  -0.653  -1.232  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.228  -1.577  -1.979  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.969  -1.431  -2.499  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.689   1.402  -1.367  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.164   1.242  -0.238  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.579   2.661  -1.962  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.918   1.881   4.446  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.108   2.510   4.146  0.00  0.00           C+0
HETATM   65  H   UNK     0       8.492   3.500   4.491  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.208   4.841   3.557  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.232   3.085   2.948  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.132   4.413   1.590  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.965   3.308   2.125  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.581   1.080   5.163  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.661   2.155   4.037  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.302  -0.246   3.647  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.673   1.141   1.322  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.214   0.012  -0.696  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.403  -1.193   0.665  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.998  -1.275   0.025  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.578  -0.584   2.970  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.757  -1.886   2.006  0.00  0.00           H+0
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HETATM   80  H   UNK     0      -5.065   1.132   1.484  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.308   1.234   1.904  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.398   1.642   0.205  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.549   1.288   1.396  0.00  0.00           H+0
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HETATM   85  H   UNK     0      -8.485  -0.913   2.545  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.447   1.009  -0.992  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.998  -1.885  -0.265  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.172  -1.590  -1.509  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.525  -0.960  -1.827  0.00  0.00           H+0
HETATM   90  H   UNK     0     -11.523  -0.724   0.513  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.451   1.070   0.395  0.00  0.00           H+0
HETATM   92  H   UNK     0     -12.996  -0.214  -1.377  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.321   0.410  -2.616  0.00  0.00           H+0
HETATM   94  H   UNK     0     -14.064  -0.343  -3.036  0.00  0.00           H+0
HETATM   95  H   UNK     0     -15.178  -0.443  -5.184  0.00  0.00           H+0
HETATM   96  H   UNK     0     -13.944  -0.095  -7.305  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.527   0.359  -7.198  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.369   0.455  -5.099  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.983   2.509   0.473  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.418   0.860  -1.815  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.878   2.598  -1.718  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.333   2.127  -2.432  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.705   3.224  -1.199  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.153  -2.506   3.175  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.514  -4.135   3.414  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.439  -3.443   2.210  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.572  -2.267   1.308  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.763  -4.815   0.511  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.756  -4.183  -0.792  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.309  -3.542  -0.883  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.024  -2.635   0.684  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.269  -1.206  -0.908  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.186   0.374  -2.556  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.146   0.961  -3.999  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.863  -0.806  -3.987  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.011   1.954  -2.839  0.00  0.00           H+0
HETATM  117  H   UNK     0      12.238   1.613  -1.913  0.00  0.00           H+0
HETATM  118  H   UNK     0      14.142  -0.806  -1.773  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.602  -2.564  -1.734  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.335  -2.300  -2.681  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.032   2.842  -2.801  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.830   1.182   5.282  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.997   2.269   4.751  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5   68                                                  
CONECT    5    4    6   69                                                  
CONECT    6    5    7   63                                                  
CONECT    7    6    8   70   71                                             
CONECT    8    7    9   39   72                                             
CONECT    9    8   10   73                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   36   74                                             
CONECT   13   12   14   75                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19   76                                             
CONECT   17   16   18   77   78                                             
CONECT   18   17   79                                                       
CONECT   19   16   20   80                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   81   82                                             
CONECT   23   22   24   25   83                                             
CONECT   24   23   84   85                                                  
CONECT   25   23   26   27   86                                             
CONECT   26   25   87   88   89                                             
CONECT   27   25   28   90   91                                             
CONECT   28   27   29   92                                                  
CONECT   29   28   30   93                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   94                                                  
CONECT   32   31   33   95                                                  
CONECT   33   32   34   96                                                  
CONECT   34   33   35   97                                                  
CONECT   35   34   30   98                                                  
CONECT   36   12   37   38   99                                             
CONECT   37   36  100  101  102                                             
CONECT   38   36  103                                                       
CONECT   39    8   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  104                                                  
CONECT   42   41   43  105  106                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  107                                                  
CONECT   46   45   47  108  109                                             
CONECT   47   46   48  110  111                                             
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  112                                                  
CONECT   51   50   52   60  113                                             
CONECT   52   51   53  114  115                                             
CONECT   53   52   54   59                                                  
CONECT   54   53   55  116                                                  
CONECT   55   54   56  117                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56  118                                                       
CONECT   58   56   59  119                                                  
CONECT   59   58   53  120                                                  
CONECT   60   51   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60  121                                                       
CONECT   63    6   64  122                                                  
CONECT   64   63    3  123                                                  
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   57                                                            
CONECT  119   58                                                            
CONECT  120   59                                                            
CONECT  121   62                                                            
CONECT  122   63                                                            
CONECT  123   64                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  250    0
END

RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
    8.6084    3.8729    3.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    4.0837    2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    3.4291    3.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    3.6891    2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.0485    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    2.1348    3.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    1.4197    4.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.2454    3.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9408    0.6999    1.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    0.3680    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -0.2532    2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    0.5321    0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4682   -0.1074    0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.3822    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    1.5817    0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -0.4985    0.7983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6622   -1.2569    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -2.0776    2.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1270    0.2070    0.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4613   -0.1720    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5388   -1.2746    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5694    0.6991    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    0.3715    0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2880   -0.6616    1.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7079    0.1319   -0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2368   -1.1121   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1799    0.1087   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9144    0.0049   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3972    0.1581   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1173    0.0672   -3.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4535   -0.1832   -3.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1305   -0.2493   -5.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4513   -0.0618   -6.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0865    0.1947   -6.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4541    0.2539   -5.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    1.9511   -0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0546    1.8905   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    2.5812   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -0.6989    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -0.4415    3.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.1402    2.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -3.2928    2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -4.0281    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -5.1529    1.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -3.2288    1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -3.8357    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -2.9951   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -1.7904   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -1.5126   -1.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349   -0.9539   -1.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    0.2292   -2.1501 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1354    0.0292   -3.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -0.1592   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3175    0.9094   -2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5688    0.7655   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593   -0.4926   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3138   -0.6531   -1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -1.5767   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -1.4308   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890    1.4023   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637    1.2416   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    2.6606   -1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    1.8813    4.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    2.5098    4.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918    3.5001    4.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2080    4.8406    3.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    3.0848    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    4.4132    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    3.3081    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    1.0797    5.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    2.1550    4.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.2456    3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.1406    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.0120   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -1.1929    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -1.2750    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -0.5836    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.8859    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5203   -1.5484    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648    1.1321    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083    1.2335    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3978    1.6420    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5485    1.2879    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0557   -0.3624    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4849   -0.9127    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4474    1.0090   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9975   -1.8846   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1720   -1.5898   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5253   -0.9604   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5227   -0.7238    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4515    1.0700    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9958   -0.2143   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3214    0.4104   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0642   -0.3430   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1776   -0.4425   -5.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9438   -0.0952   -7.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5271    0.3586   -7.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3686    0.4549   -5.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    2.5085    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    0.8602   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.5984   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    2.1270   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    3.2238   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -2.5061    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -4.1348    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -3.4435    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -2.2674    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -4.8151    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -4.1828   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093   -3.5417   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -2.6350    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693   -1.2058   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.3738   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    0.9612   -3.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -0.8062   -3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110    1.9538   -2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2381    1.6129   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1416   -0.8057   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025   -2.5643   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3347   -2.3001   -2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    2.8423   -2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    1.1822    5.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967    2.2689    4.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-({3-[(2-{[(2R)-2-{[(2S)-2-{[(2R)-2-[(3-amino-1-hydroxy-4-methyl-7-phenylhept-6-en-1-ylidene)amino]-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-methoxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxypropylidene}amino)-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₄₅H₅₉N₇O₁₂

Average Mass

890.0040 Da

Monoisotopic Mass

889.42217 Da

IUPAC Name

(2R)-2-(3-{2-[(2R)-2-[(2S,3S)-2-[(2R)-2-[(3S,4S,6E)-3-amino-4-methyl-7-phenylhept-6-enamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-methoxyphenyl)propanamido]acetamido}propanamido)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CC(N)C(C)CC=CC2=CC=CC=C2)C(C)O)C(=O)NCC(=O)NCCC(=O)N[C@H](CC2=CC=C(O)C=C2)C(O)=O)C=C1

InChI Identifier

InChI=1S/C45H59N7O12/c1-27(8-7-11-29-9-5-4-6-10-29)34(46)24-39(57)50-37(26-53)43(60)52-41(28(2)54)44(61)51-35(22-31-14-18-33(64-3)19-15-31)42(59)48-25-40(58)47-21-20-38(56)49-36(45(62)63)23-30-12-16-32(55)17-13-30/h4-7,9-19,27-28,34-37,41,53-55H,8,20-26,46H2,1-3H3,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,51,61)(H,52,60)(H,62,63)/t27?,28?,34?,35-,36-,37-,41+/m1/s1

InChI Key

QWQKYQBPIBBPHE-PZGIPZISSA-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
Jahnella thaxteri	NPAtlas	31184172

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	-1.1	ALOGPS
logP	-2.6	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	307.84 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	233.82 m³·mol⁻¹	ChemAxon
Polarizability	94.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026800

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

146683219

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thaxteramide B1 (NP0019902)

MOL for NP0019902 (Thaxteramide B1)

3D MOL for NP0019902 (Thaxteramide B1)

3D SDF for NP0019902 (Thaxteramide B1)

3D-SDF for NP0019902 (Thaxteramide B1)

PDB for NP0019902 (Thaxteramide B1)

3D PDB for NP0019902 (Thaxteramide B1)

SMILES for NP0019902 (Thaxteramide B1)

INCHI for NP0019902 (Thaxteramide B1)

Structure for NP0019902 (Thaxteramide B1)

3D Structure for NP0019902 (Thaxteramide B1)