NP-MRD: Showing NP-Card for Tryptoquivaline R (NP0011853)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:24:37 UTC

Updated at

2021-07-15 17:10:08 UTC

NP-MRD ID

NP0011853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tryptoquivaline R

Provided By

NPAtlas

Description

Tryptoquivaline R belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Tryptoquivaline R is found in Neosartorya. Based on a literature review a small amount of articles have been published on Tryptoquivaline R.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116593D          

 58 62  0  0  0  0            999 V2000
    2.6042   -3.8032    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -2.5222   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -1.5907    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -2.0287    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.2733    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0680   -0.0761   -0.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3171   -0.4796    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4264    0.1872    1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -1.8166    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -3.1331    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -4.2378    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -4.0824    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.7882    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.6962    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.2875    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.7492    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    0.5704    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.9704    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6651    2.2089   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    3.1949    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.6446   -0.1554 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9899    2.4429   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.2721   -0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    0.3978   -0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.9270   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5158   -2.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    1.5926   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.2065   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995    2.2815   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    1.7437    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    1.1315    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.0559   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.4444    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.0471    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -3.7016    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -4.5461    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -4.1484   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3212    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.6479   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.0112   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1319    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -3.3461    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -5.2431    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -4.9244    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.6319    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    3.2701   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.5395   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    1.9472   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    3.0689    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    3.2899    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    4.0585    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.1670   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -0.0284   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.8454   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    2.6240   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    2.7616   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    1.8070    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    0.6999    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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
 23  7  1  0  0  0  0
 33 24  1  0  0  0  0
 14  9  1  0  0  0  0
 23 15  1  0  0  0  0
 32 27  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  5 38  1  1  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  8 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  6  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.6042   -3.8032    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -2.5222   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -1.5907    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -2.0287    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.2733    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0680   -0.0761   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.4796    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4264    0.1872    1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -1.8166    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -3.1331    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -4.2378    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -4.0824    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.7882    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.6962    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.2875    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.7492    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    0.5704    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.9704    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6651    2.2089   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    3.1949    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.6446   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    2.4429   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.2721   -0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    0.3978   -0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.9270   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5158   -2.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    1.5926   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.2065   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995    2.2815   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    1.7437    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    1.1315    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.0559   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.4444    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.0471    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -3.7016    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -4.5461    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -4.1484   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3212    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.6479   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.0112   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1319    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -3.3461    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -5.2431    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -4.9244    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.6319    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    3.2701   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.5395   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    1.9472   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    3.0689    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    3.2899    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    4.0585    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.1670   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -0.0284   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.8454   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    2.6240   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    2.7616   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    1.8070    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    0.6999    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23  7  1  0
 33 24  1  0
 14  9  1  0
 23 15  1  0
 32 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  1
  6 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  6
 25 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END


  Mrv1652306242116593D          

 58 62  0  0  0  0            999 V2000
    2.6042   -3.8032    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -2.5222   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -1.5907    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -2.0287    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.2733    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0680   -0.0761   -0.3580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3171   -0.4796    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4264    0.1872    1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -1.8166    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -3.1331    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -4.2378    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -4.0824    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.7882    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.6962    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.2875    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.7492    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    0.5704    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.9704    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6651    2.2089   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    3.1949    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.6446   -0.1554 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9899    2.4429   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.2721   -0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    0.3978   -0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.9270   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5158   -2.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    1.5926   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.2065   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995    2.2815   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    1.7437    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    1.1315    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.0559   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.4444    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.0471    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -3.7016    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -4.5461    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -4.1484   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3212    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.6479   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.0112   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1319    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -3.3461    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -5.2431    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -4.9244    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.6319    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    3.2701   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.5395   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    1.9472   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    3.0689    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    3.2899    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    4.0585    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.1670   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -0.0284   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.8454   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    2.6240   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    2.7616   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    1.8070    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    0.6999    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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
 23  7  1  0  0  0  0
 33 24  1  0  0  0  0
 14  9  1  0  0  0  0
 23 15  1  0  0  0  0
 32 27  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  5 38  1  1  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  8 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  6  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1[C@]2([H])N(C3=C([H])C([H])=C([H])C([H])=C3[C@@]2(O[H])C([H])([H])[C@]([H])(N2C([H])=NC3=C([H])C([H])=C([H])C([H])=C3C2=O)C(=O)OC([H])([H])[H])C(=O)C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O6/c1-23(2)22(31)27-17-11-7-5-9-15(17)24(32,21(27)28(23)33)12-18(20(30)34-3)26-13-25-16-10-6-4-8-14(16)19(26)29/h4-11,13,18,21,32-33H,12H2,1-3H3/t18-,21-,24-/m0/s1

> <INCHI_KEY>
PDUNPLZHIQQDAD-ZCAYSAGXSA-N

> <FORMULA>
C24H24N4O6

> <MOLECULAR_WEIGHT>
464.478

> <EXACT_MASS>
464.169584509

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92283134537056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-3-[(9S,9aS)-1,9-dihydroxy-2,2-dimethyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.0748556800000002

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.779223986087942

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.820060127914545

> <JCHEM_PKA_STRONGEST_BASIC>
2.6873494596072107

> <JCHEM_POLAR_SURFACE_AREA>
122.97999999999999

> <JCHEM_REFRACTIVITY>
121.6098

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-3-[(9S,9aS)-1,9-dihydroxy-2,2-dimethyl-3-oxo-9aH-imidazo[1,2-a]indol-9-yl]-2-(4-oxoquinazolin-3-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.6042   -3.8032    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -2.5222   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -1.5907    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -2.0287    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.2733    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0680   -0.0761   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.4796    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4264    0.1872    1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -1.8166    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -3.1331    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -4.2378    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -4.0824    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.7882    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.6962    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.2875    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.7492    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    0.5704    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.9704    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6651    2.2089   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    3.1949    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.6446   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    2.4429   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.2721   -0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    0.3978   -0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.9270   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5158   -2.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    1.5926   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.2065   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995    2.2815   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    1.7437    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    1.1315    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.0559   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.4444    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.0471    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -3.7016    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -4.5461    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -4.1484   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3212    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.6479   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.0112   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1319    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -3.3461    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -5.2431    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -4.9244    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.6319    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    3.2701   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.5395   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    1.9472   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    3.0689    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    3.2899    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    4.0585    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.1670   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -0.0284   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.8454   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    2.6240   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    2.7616   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    1.8070    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    0.6999    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23  7  1  0
 33 24  1  0
 14  9  1  0
 23 15  1  0
 32 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  1
  6 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  6
 25 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.604  -3.803   0.172  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.159  -2.522  -0.215  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.659  -1.591   0.723  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.657  -2.029   1.925  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.198  -0.273   0.349  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.068  -0.076  -0.358  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.317  -0.480   0.274  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.426   0.187   1.543  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.846  -1.817   0.266  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.390  -3.133   0.221  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.219  -4.238   0.271  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.576  -4.082   0.371  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.066  -2.788   0.417  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.242  -1.696   0.365  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.565  -0.288   0.349  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.421   0.749   0.759  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.403   0.570   1.520  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.888   1.970   0.107  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.665   2.209  -1.166  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.028   3.195   0.979  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.500   1.645  -0.155  0.00  0.00           N+0
HETATM   22  O   UNK     0      -1.990   2.443  -1.130  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.506   0.272  -0.479  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.330   0.398  -0.300  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.247   0.927  -1.533  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.333   1.516  -2.033  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.497   1.593  -1.344  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.614   2.207  -1.878  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.800   2.281  -1.169  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.902   1.744   0.097  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.782   1.131   0.625  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.603   1.056  -0.078  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.460   0.444   0.431  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.553  -0.047   1.588  0.00  0.00           O+0
HETATM   35  H   UNK     0       2.992  -3.702   1.227  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.795  -4.546   0.231  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.469  -4.148  -0.425  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.107   0.321   1.331  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.001  -0.648  -1.348  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.209   1.011  -0.689  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.187   1.132   1.332  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.338  -3.346   0.134  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.789  -5.243   0.232  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.237  -4.924   0.412  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.157  -2.632   0.501  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.629   3.270  -1.498  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.332   1.540  -1.998  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.736   1.947  -0.976  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.390   3.069   1.882  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.107   3.290   1.233  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.682   4.059   0.389  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.492   3.167  -0.640  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.519  -0.028  -1.514  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.302   0.845  -2.050  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.523   2.624  -2.869  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.666   2.762  -1.591  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.839   1.807   0.650  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.827   0.700   1.614  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6    8    9   23                                             
CONECT    8    7   41                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   45                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18   46   47   48                                             
CONECT   20   18   49   50   51                                             
CONECT   21   18   22   23                                                  
CONECT   22   21   52                                                       
CONECT   23   21    7   15   53                                             
CONECT   24    5   25   33                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   55                                                  
CONECT   29   28   30   56                                                  
CONECT   30   29   31   57                                                  
CONECT   31   30   32   58                                                  
CONECT   32   31   33   27                                                  
CONECT   33   32   34   24                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

RDKit          3D

58 62  0  0  0  0  0  0  0  0999 V2000
    2.6042   -3.8032    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -2.5222   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -1.5907    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -2.0287    1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.2733    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0680   -0.0761   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.4796    0.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4264    0.1872    1.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -1.8166    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -3.1331    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -4.2378    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -4.0824    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.7882    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.6962    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.2875    0.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.7492    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    0.5704    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.9704    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6651    2.2089   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    3.1949    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.6446   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    2.4429   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.2721   -0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3303    0.3978   -0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    0.9270   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5158   -2.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    1.5926   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.2065   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995    2.2815   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    1.7437    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7816    1.1315    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026    1.0559   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.4444    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.0471    1.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -3.7016    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -4.5461    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -4.1484   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.3212    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.6479   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.0112   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1319    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -3.3461    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -5.2431    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -4.9244    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.6319    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    3.2701   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.5395   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364    1.9472   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    3.0689    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068    3.2899    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    4.0585    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    3.1670   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -0.0284   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.8454   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233    2.6240   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6658    2.7616   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    1.8070    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    0.6999    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23  7  1  0
 33 24  1  0
 14  9  1  0
 23 15  1  0
 32 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  1
  6 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  6
 25 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 3-[(9S,9as)-1,9-dihydroxy-2,2-dimethyl-3-oxo-1H,2H,3H,9H,9ah-imidazo[1,2-a]indol-9-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid	Generator

Chemical Formula

C₂₄H₂₄N₄O₆

Average Mass

464.4780 Da

Monoisotopic Mass

464.16958 Da

IUPAC Name

methyl (2S)-3-[(9S,9aS)-1,9-dihydroxy-2,2-dimethyl-3-oxo-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-9-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoate

Traditional Name

methyl (2S)-3-[(9S,9aS)-1,9-dihydroxy-2,2-dimethyl-3-oxo-9aH-imidazo[1,2-a]indol-9-yl]-2-(4-oxoquinazolin-3-yl)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C[C@@]1(O)[C@@H]2N(O)C(C)(C)C(=O)N2C2=CC=CC=C12)N1C=NC2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C24H24N4O6/c1-23(2)22(31)27-17-11-7-5-9-15(17)24(32,21(27)28(23)33)12-18(20(30)34-3)26-13-25-16-10-6-4-8-14(16)19(26)29/h4-11,13,18,21,32-33H,12H2,1-3H3/t18?,21-,24-/m0/s1

InChI Key

PDUNPLZHIQQDAD-ZCAYSAGXSA-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
Neosartorya	NPAtlas	23768000

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Quinazoline
Indole or derivatives
Fatty acid ester
Pyrimidone
Imidazolidinone
Pyrimidine
Benzenoid
Fatty acyl
Imidazolidine
Methyl ester
Tertiary carboxylic acid amide
Tertiary alcohol
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Lactam
Monocarboxylic acid or derivatives
N-organohydroxylamine
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.97	ALOGPS
logP	1.07	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	2.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	121.61 m³·mol⁻¹	ChemAxon
Polarizability	47.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007355

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30770953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71770620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tryptoquivaline R (NP0011853)

MOL for NP0011853 (Tryptoquivaline R)

3D MOL for NP0011853 (Tryptoquivaline R)

3D SDF for NP0011853 (Tryptoquivaline R)

3D-SDF for NP0011853 (Tryptoquivaline R)

PDB for NP0011853 (Tryptoquivaline R)

3D PDB for NP0011853 (Tryptoquivaline R)

SMILES for NP0011853 (Tryptoquivaline R)

INCHI for NP0011853 (Tryptoquivaline R)

Structure for NP0011853 (Tryptoquivaline R)

3D Structure for NP0011853 (Tryptoquivaline R)