NP-MRD: Showing NP-Card for Pretubulysin A (NP0009089)

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Record Information

Version

2.0

Created at

2020-12-09 06:32:44 UTC

Updated at

2021-07-15 17:02:17 UTC

NP-MRD ID

NP0009089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pretubulysin A

Provided By

NPAtlas

Description

Pretubulysin A is found in Cystobacter sp. SBCb004. Pretubulysin A was first documented in 2010 (PMID: 20338521). Based on a literature review very few articles have been published on (2S,4R)-4-{[hydroxy({2-[(3R)-3-[(2S,3S)-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-N,3-dimethylpentanamido]-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

103105  0  0  0  0            999 V2000
   -3.5482    1.5201   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    0.4463   -2.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1043   -0.9484   -1.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9646   -1.8243   -2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.1755   -0.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0124   -0.7846   -0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -1.7094   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8105   -2.9370   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4886   -1.3301   -0.4928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3791   -2.1426    0.3939 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8095   -1.9426   -0.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1407   -0.4710   -0.1940 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0649    0.3482   -0.8287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7315    0.0733   -0.3093 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6354    0.4938    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -0.4726    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    0.5616    1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -0.7864    1.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.9709    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    0.1769    2.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4846    0.5096    1.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3870    1.4970    2.0454 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6132    1.7894    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    1.2448    1.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.5809    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.0332    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    0.4288    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    1.1545   -0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    0.6460   -0.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3764   -0.7980   -1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7600   -1.3395   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6085   -1.2972   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784   -1.8058   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3440   -2.3813   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6305   -2.9031   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4769   -2.4193    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062   -1.9084    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    1.4788   -1.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5858    2.8365   -0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9212    2.8714    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781    3.8947   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    3.9265   -1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7557    5.0965   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.5068   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    2.8354   -0.1414 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -0.3254    3.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0939    0.5316    4.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -1.7526    3.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.1589   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570    2.1419   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    2.2638   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    0.7362   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.5088   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.2946   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -1.4658   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -1.6629   -3.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580   -2.8657   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -2.2901   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.2348   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8408   -1.5528   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3608   -1.8406    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1970   -3.2293    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4786   -2.3873    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9700   -2.4385   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5102   -0.0714    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0363   -0.4014   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3095    1.4144   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0358    0.1176   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8913   -0.0792    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2979    1.5571    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6386    0.4577    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.7950   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.2224    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.8042    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.0788    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.9862    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -0.3954    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.1676    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    2.4315    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    1.6319   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    0.4999    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -0.8110   -2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715   -1.3826   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533   -0.8519   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5626   -1.7784   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2940   -2.8902   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -2.8625    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -1.9760    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065    0.9724   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    1.6321   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    3.1620   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799    3.8301    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0174    2.9592    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    2.0530    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330    5.9307   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.9146   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -0.3148    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.5936    4.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    0.4489    5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.0514    4.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -2.4687    3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -1.8809    4.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -1.9779    3.4981 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 25 44  2  0  0  0  0
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 14  9  1  0  0  0  0
 45 23  1  0  0  0  0
 37 31  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  1  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  1  0  0  0
  6 59  1  0  0  0  0
  9 60  1  6  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
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 48101  1  0  0  0  0
 48102  1  0  0  0  0
 48103  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   -3.5482    1.5201   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    0.4463   -2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -0.9484   -1.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9646   -1.8243   -2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.1755   -0.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0124   -0.7846   -0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -1.7094   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8105   -2.9370   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4886   -1.3301   -0.4928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3791   -2.1426    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8095   -1.9426   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1407   -0.4710   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0649    0.3482   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315    0.0733   -0.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354    0.4938    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -0.4726    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    0.5616    1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -0.7864    1.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.9709    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    0.1769    2.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4846    0.5096    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    1.4970    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.7894    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    1.2448    1.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.5809    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.0332    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    0.4288    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    1.1545   -0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    0.6460   -0.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3764   -0.7980   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7600   -1.3395   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6085   -1.2972   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784   -1.8058   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3440   -2.3813   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6305   -2.9031   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4769   -2.4193    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062   -1.9084    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    1.4788   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858    2.8365   -0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120313D          

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 48102  1  0  0  0  0
 48103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)C([H])([H])C([H])([H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H55N5O6S/c1-8-23(4)32(39-34(44)30-11-9-10-18-40(30)6)35(45)41(7)29(22(2)3)16-17-31-38-28(21-48-31)33(43)37-26(19-24(5)36(46)47)20-25-12-14-27(42)15-13-25/h12-15,21-24,26,29-30,32,42H,8-11,16-20H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t23-,24-,26+,29+,30+,32-/m0/s1

> <INCHI_KEY>
OPSFAUGRWOZBRK-HQURSRCASA-N

> <FORMULA>
C36H55N5O6S

> <MOLECULAR_WEIGHT>
685.93

> <EXACT_MASS>
685.387305685

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.62796747842938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N,3-dimethyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
2.5687925597526076

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50538670575207

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7366860727020472

> <JCHEM_PKA_STRONGEST_BASIC>
7.0838221604140745

> <JCHEM_POLAR_SURFACE_AREA>
152.17000000000002

> <JCHEM_REFRACTIVITY>
187.22170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N,3-dimethyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
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 40 93  1  0
 40 94  1  0
 43 95  1  0
 44 96  1  0
 46 97  1  1
 47 98  1  0
 47 99  1  0
 47100  1  0
 48101  1  0
 48102  1  0
 48103  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      -3.548   1.520  -1.448  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.276   0.446  -2.170  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.104  -0.948  -1.661  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.965  -1.824  -2.618  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.604  -1.176  -0.242  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.012  -0.785  -0.311  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.061  -1.709  -0.409  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.811  -2.937  -0.434  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.489  -1.330  -0.493  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.379  -2.143   0.394  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.809  -1.943  -0.089  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.141  -0.471  -0.194  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.065   0.348  -0.829  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.732   0.073  -0.309  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.635   0.494   1.075  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.817  -0.473   0.740  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.302   0.562   1.351  0.00  0.00           O+0
HETATM   18  N   UNK     0      -2.482  -0.786   1.163  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.837  -1.971   0.655  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.730   0.177   2.039  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.485   0.510   1.362  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.387   1.497   2.045  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.613   1.789   1.188  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.800   1.245   1.272  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.723   1.581   0.421  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.095   1.033   0.482  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.488   0.429   1.520  0.00  0.00           O+0
HETATM   28  N   UNK     0       6.007   1.155  -0.592  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.333   0.646  -0.546  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.376  -0.798  -1.082  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.760  -1.339  -1.054  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.608  -1.297  -2.110  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.878  -1.806  -2.005  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.344  -2.381  -0.820  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.630  -2.903  -0.697  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.477  -2.419   0.247  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.206  -1.908   0.136  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.385   1.479  -1.147  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.586   2.837  -0.578  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.921   2.871   0.900  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.678   3.895  -0.981  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.833   3.926  -1.890  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.756   5.096  -0.227  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.397   2.507  -0.539  0.00  0.00           C+0
HETATM   45  S   UNK     0       1.759   2.835  -0.141  0.00  0.00           S+0
HETATM   46  C   UNK     0      -1.759  -0.325   3.426  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.094   0.532   4.470  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.352  -1.753   3.666  0.00  0.00           C+0
HETATM   49  H   UNK     0      -2.763   1.159  -0.787  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.257   2.142  -0.820  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.084   2.264  -2.149  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.376   0.736  -2.196  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.946   0.509  -3.250  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.087  -1.295  -1.844  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.010  -1.466  -2.621  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.502  -1.663  -3.628  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.858  -2.866  -2.317  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.569  -2.290  -0.114  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.215   0.235  -0.280  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.841  -1.553  -1.550  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.361  -1.841   1.460  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.197  -3.229   0.326  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.479  -2.387   0.675  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.970  -2.438  -1.052  0.00  0.00           H+0
HETATM   65  H   UNK     0     -11.510  -0.071   0.774  0.00  0.00           H+0
HETATM   66  H   UNK     0     -12.036  -0.401  -0.878  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.309   1.414  -0.669  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.036   0.118  -1.894  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.891  -0.079   1.660  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.298   1.557   1.088  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.639   0.458   1.564  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.421  -1.795  -0.372  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.928  -2.222   1.255  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.538  -2.804   0.581  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.423   1.079   2.057  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.758   0.986   0.368  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.100  -0.395   1.017  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.805   1.168   3.022  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.167   2.432   2.214  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.634   1.632  -1.448  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.563   0.500   0.557  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.899  -0.811  -2.052  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.771  -1.383  -0.377  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.253  -0.852  -3.036  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.563  -1.778  -2.844  0.00  0.00           H+0
HETATM   86  H   UNK     0      13.294  -2.890  -1.466  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.813  -2.862   1.191  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.572  -1.976   1.030  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.406   0.972  -1.092  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.146   1.632  -2.243  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.616   3.162  -1.049  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.480   3.830   1.080  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.017   2.959   1.536  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.585   2.053   1.174  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.033   5.931  -0.761  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.036   2.915  -1.341  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.867  -0.315   3.729  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.063   1.594   4.253  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.742   0.449   5.416  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.135   0.051   4.758  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.091  -2.469   3.266  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.472  -1.881   4.799  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.302  -1.978   3.498  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4    5   54                                             
CONECT    4    3   55   56   57                                             
CONECT    5    3    6   16   58                                             
CONECT    6    5    7   59                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   65   66                                             
CONECT   13   12   14   67   68                                             
CONECT   14   13   15    9                                                  
CONECT   15   14   69   70   71                                             
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   72   73   74                                             
CONECT   20   18   21   46   75                                             
CONECT   21   20   22   76   77                                             
CONECT   22   21   23   78   79                                             
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   80                                                  
CONECT   29   28   30   38   81                                             
CONECT   30   29   31   82   83                                             
CONECT   31   30   32   37                                                  
CONECT   32   31   33   84                                                  
CONECT   33   32   34   85                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   86                                                       
CONECT   36   34   37   87                                                  
CONECT   37   36   31   88                                                  
CONECT   38   29   39   89   90                                             
CONECT   39   38   40   41   91                                             
CONECT   40   39   92   93   94                                             
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   95                                                       
CONECT   44   25   45   96                                                  
CONECT   45   44   23                                                       
CONECT   46   20   47   48   97                                             
CONECT   47   46   98   99  100                                             
CONECT   48   46  101  102  103                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   48                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  210    0
END

RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   -3.5482    1.5201   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    0.4463   -2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -0.9484   -1.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9646   -1.8243   -2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.1755   -0.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0124   -0.7846   -0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -1.7094   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8105   -2.9370   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4886   -1.3301   -0.4928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3791   -2.1426    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8095   -1.9426   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1407   -0.4710   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0649    0.3482   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315    0.0733   -0.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6354    0.4938    1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -0.4726    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    0.5616    1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -0.7864    1.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.9709    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    0.1769    2.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4846    0.5096    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    1.4970    2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.7894    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    1.2448    1.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.5809    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    1.0332    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    0.4288    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    1.1545   -0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    0.6460   -0.5464 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3764   -0.7980   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7600   -1.3395   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6085   -1.2972   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784   -1.8058   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3440   -2.3813   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6305   -2.9031   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4769   -2.4193    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062   -1.9084    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850    1.4788   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858    2.8365   -0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9212    2.8714    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6781    3.8947   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    3.9265   -1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7557    5.0965   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.5068   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    2.8354   -0.1414 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -0.3254    3.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0939    0.5316    4.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -1.7526    3.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    1.1589   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570    2.1419   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    2.2638   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756    0.7362   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.5088   -3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.2946   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6340    1.6319   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627    0.4999    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2533   -0.8519   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5717   -1.9760    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0174    2.9592    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    2.0530    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330    5.9307   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.9146   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -0.3148    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.5936    4.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    0.4489    5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    0.0514    4.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3024   -1.9779    3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4R)-4-{[hydroxy({2-[(3R)-3-[(2S,3S)-2-({hydroxy[(2R)-1-methylpiperidin-2-yl]methylidene}amino)-N,3-dimethylpentanamido]-4-methylpentyl]-1,3-thiazol-4-yl})methylidene]amino}-5-(4-hydroxyphenyl)-2-methylpentanoate	Generator

Chemical Formula

C₃₆H₅₅N₅O₆S

Average Mass

685.9300 Da

Monoisotopic Mass

685.38731 Da

IUPAC Name

(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N,3-dimethyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Traditional Name

(2S,4R)-4-({2-[(3R)-3-[(2S,3S)-N,3-dimethyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](CCC1=NC(=CS1)C(=O)N[C@H](C[C@H](C)C(O)=O)CC1=CC=C(O)C=C1)C(C)C

InChI Identifier

InChI=1S/C36H55N5O6S/c1-8-23(4)32(39-34(44)30-11-9-10-18-40(30)6)35(45)41(7)29(22(2)3)16-17-31-38-28(21-48-31)33(43)37-26(19-24(5)36(46)47)20-25-12-14-27(42)15-13-25/h12-15,21-24,26,29-30,32,42H,8-11,16-20H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t23-,24-,26+,29+,30+,32-/m0/s1

InChI Key

OPSFAUGRWOZBRK-HQURSRCASA-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
Cystobacter sp. SBCb004	NPAtlas	20338521

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	4.24	ALOGPS
logP	2.57	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	7.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.17 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	187.22 m³·mol⁻¹	ChemAxon
Polarizability	77.63 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

NPA013303

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chai Y, Pistorius D, Ullrich A, Weissman KJ, Kazmaier U, Muller R: Discovery of 23 natural tubulysins from Angiococcus disciformis An d48 and Cystobacter SBCb004. Chem Biol. 2010 Mar 26;17(3):296-309. doi: 10.1016/j.chembiol.2010.01.016. [PubMed:20338521 ]

Showing NP-Card for Pretubulysin A (NP0009089)

MOL for NP0009089 (Pretubulysin A)

3D MOL for NP0009089 (Pretubulysin A)

3D SDF for NP0009089 (Pretubulysin A)

3D-SDF for NP0009089 (Pretubulysin A)

PDB for NP0009089 (Pretubulysin A)

3D PDB for NP0009089 (Pretubulysin A)

SMILES for NP0009089 (Pretubulysin A)

INCHI for NP0009089 (Pretubulysin A)

Structure for NP0009089 (Pretubulysin A)

3D Structure for NP0009089 (Pretubulysin A)