NP-MRD: Showing NP-Card for n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid (NP0154079)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 10:50:35 UTC

Updated at

2022-09-02 10:50:35 UTC

NP-MRD ID

NP0154079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid

Description

N-[15-benzyl-3,6-bis(butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on N-[15-benzyl-3,6-bis(butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212502D          

 52 54  0  0  0  0            999 V2000
    5.9740   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    1.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    3.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    3.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    4.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    3.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    1.3231    0.0000 O   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 32 24  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   -4.8501   -5.0702   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -3.7262   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -3.8053    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6317   -4.0137    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -2.5484    0.0925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7373   -1.4366    0.6343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -0.6671    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.9008    2.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.7605    1.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1182    0.8496    1.4363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8907    0.0658    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    2.3014    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9929    2.5043    1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    1.1726   -0.2562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    1.5279   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092    1.9671   -2.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    1.5533   -2.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2300    1.4807   -3.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    2.8912   -3.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    3.7301   -2.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    2.7984   -1.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    3.0158   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    4.1211   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    1.9470   -0.2160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4243    2.4474    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    3.6643    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    3.5380    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    4.6564    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    5.8884    1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    6.0089    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    4.8900    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    1.6248   -0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.9314   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222    1.4339   -1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.5356   -0.4982 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7498   -0.8220    0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150   -1.0701    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -0.9319    2.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -1.5399    0.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9648   -0.5400    1.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237   -0.7247    2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8426   -1.9997    2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356    0.2724    2.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059   -1.9542   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148   -3.0912   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.7932   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -1.0787   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -2.5508    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -3.4116   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -2.7781   -1.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -2.3839   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -1.7932   -2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -5.3505    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519   -4.9963   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -5.8063   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -3.5383   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -2.9607   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -4.6623   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -5.0989    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -3.6049    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -3.4948    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.8617    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -0.4954    3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    1.4214    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    0.4514    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -0.4101   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6127    0.7027   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888   -0.7524    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    2.9046    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653    2.5991    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5013    1.5318    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4764    3.0007    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2022    3.1411    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    2.8168   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    0.6868   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    0.8386   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    1.0890   -4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    3.1047   -4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    3.0811   -4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    4.4858   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418    4.2778   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.0755   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    2.5528    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.6357    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    2.5975    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.6190    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    6.7781    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    6.9667    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    5.0081    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.6290   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.0886   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -1.6559    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397   -2.4475    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900   -2.8510    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -1.9725    3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -2.1912    3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4754    0.4694    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -2.3589   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -3.4421   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -2.7323   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -3.9413   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.8134   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    0.1698   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525   -0.8223   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -0.4926    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -0.9025   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -2.8737    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -2.6887    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -3.9389   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -4.2897   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -1.9753   -3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  9  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 44 45  1  0
 44 46  1  0
  7  9  1  0
 21 17  1  0
 31 26  1  0
 13 71  1  0
 13 72  1  0
 13 73  1  0
 12 69  1  0
 12 70  1  0
 10 65  1  1
 11 66  1  0
 11 67  1  0
 11 68  1  0
  9 64  1  1
 16 74  1  0
 17 75  1  1
 18 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 24 82  1  1
 25 83  1  0
 25 84  1  0
 27 85  1  0
 28 86  1  0
 29 87  1  0
 30 88  1  0
 31 89  1  0
 34 90  1  0
 35 91  1  6
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 52111  1  0
  5 62  1  1
  8 63  1  0
  3 58  1  6
  4 59  1  0
  4 60  1  0
  4 61  1  0
  2 56  1  0
  2 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 38 92  1  0
 39 93  1  1
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
M  END


  Mrv1652309022212502D          

 52 54  0  0  0  0            999 V2000
    5.9740   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -0.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    2.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    3.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    1.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    3.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    3.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    4.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    3.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    6.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    1.3231    0.0000 O   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 32 24  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCN=C(O)C(N=C1O)C(C)CC)N=C(O)C(N=C(C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H59N7O7/c1-8-23(5)31-35(49)39-19-13-17-27(41-36(50)30(22(3)4)40-25(7)46)33(47)42-28(21-26-15-11-10-12-16-26)38(52)45-20-14-18-29(45)34(48)43-32(24(6)9-2)37(51)44-31/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,48)(H,44,51)

> <INCHI_KEY>
SYCUFMZOQQUCHM-UHFFFAOYSA-N

> <FORMULA>
C38H59N7O7

> <MOLECULAR_WEIGHT>
725.932

> <EXACT_MASS>
725.447597268

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8879956651754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[15-benzyl-3,6-bis(butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
1.383281552581175

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6307303506077417

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.251377216424763

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000120753453

> <JCHEM_POLAR_SURFACE_AREA>
215.84999999999994

> <JCHEM_REFRACTIVITY>
197.56650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3H,6H,9H,10H,11H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.151  -2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.258  -1.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.725  -1.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.085  -2.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.831  -0.185   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.298  -0.332   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.659  -1.733   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.552  -2.987   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.126  -1.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.486  -3.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.953  -3.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.380  -4.535   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.740  -5.936   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.232  -0.625   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.699  -0.772   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.060  -2.173   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.806   0.482   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.724   0.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.030   2.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.310   2.924   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.445   1.883   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.978   2.030   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.872   0.776   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.618   3.431   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.156   4.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.652   5.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.611   4.099   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.892   4.433   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.354   5.902   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.313   7.037   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.190   6.703   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.151   3.577   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.790   4.978   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.897   6.233   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.323   5.125   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.963   6.526   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.069   7.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.536   7.634   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.709   9.181   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.242   9.328   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      10.135   8.074   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.668   8.220   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.496   6.673   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.815  10.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.282  10.289   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.454  11.836   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.217   3.871   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.750   4.017   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.643   2.763   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      10.004   1.362   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       8.471   1.216   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.577   2.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   35   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Value	Source
N-[15-Benzyl-3,6-bis(butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20ah-pyrrolo[1,2-D]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidate	Generator

Chemical Formula

C₃₈H₅₉N₇O₇

Average Mass

725.9320 Da

Monoisotopic Mass

725.44760 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(CCCN=C(O)C(N=C1O)C(C)CC)N=C(O)C(N=C(C)O)C(C)C

InChI Identifier

InChI=1S/C38H59N7O7/c1-8-23(5)31-35(49)39-19-13-17-27(41-36(50)30(22(3)4)40-25(7)46)33(47)42-28(21-26-15-11-10-12-16-26)38(52)45-20-14-18-29(45)34(48)43-32(24(6)9-2)37(51)44-31/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,48)(H,44,51)

InChI Key

SYCUFMZOQQUCHM-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organopnictogen compound
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	3.08	ALOGPS
logS	-4.4	ALOGPS

External Links

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

75081542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid (NP0154079)

MOL for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D MOL for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D SDF for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D-SDF for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

PDB for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D PDB for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

SMILES for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

INCHI for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

Structure for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)

3D Structure for NP0154079 (n-[15-benzyl-1,4,7,13-tetrahydroxy-16-oxo-3,6-bis(sec-butyl)-3h,6h,9h,10h,11h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidic acid)