NP-MRD: Showing NP-Card for Gausemycin C (NP0332471)

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Record Information

Version

2.0

Created at

2024-02-03 04:04:53 UTC

Updated at

2024-09-03 04:19:21 UTC

NP-MRD ID

NP0332471

Natural Product DOI

https://doi.org/10.57994/1722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gausemycin C

Description

Gausemycin C belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Gausemycin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02032404042D          

136141  0  0  1  0            999 V2000
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M  END


  Mrv2104 02032404042D          

136141  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0332471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC(=O)NCCC[C@H](NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(=O)NC(CC(O)C1=CC=CC=C1)C(=O)NC(C(O)CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)NC1C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C88H123ClN18O29/c1-44(2)15-11-12-20-66(113)93-31-28-68(115)98-54(18-13-29-92-67(114)27-30-91-7)79(126)101-58(36-62(109)49-16-9-8-10-17-49)83(130)106-74(64(111)39-72(120)121)86(133)104-56(34-48-21-24-51(25-22-48)136-88-76(123)75(122)65(112)43-135-88)82(129)105-73-46(5)96-84(131)61-19-14-32-107(61)87(134)47(6)97-80(127)57(37-63(110)52-26-23-50(89)35-53(52)90)99-69(116)40-95-78(125)60(42-108)100-70(117)41-94-77(124)59(38-71(118)119)102-81(128)55(33-45(3)4)103-85(73)132/h8-12,15-17,20-26,35,44-47,54-62,64-65,73-76,88,91,108-109,111-112,122-123H,13-14,18-19,27-34,36-43,90H2,1-7H3,(H,92,114)(H,93,113)(H,94,124)(H,95,125)(H,96,131)(H,97,127)(H,98,115)(H,99,116)(H,100,117)(H,101,126)(H,102,128)(H,103,132)(H,104,133)(H,105,129)(H,106,130)(H,118,119)(H,120,121)/b15-11+,20-12-/t46?,47-,54-,55?,56-,57?,58?,59-,60?,61-,62?,64?,65-,73?,74?,75-,76+,88-/m0/s1

> <INCHI_KEY>
XRVXSRJWUXTTSC-SGEBFQDDSA-N

> <FORMULA>
C88H123ClN18O29

> <MOLECULAR_WEIGHT>
1932.5

> <EXACT_MASS>
1930.8391877

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
259

> <JCHEM_AVERAGE_POLARIZABILITY>
197.6458526164248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid

> <JCHEM_LOGP>
-10.721969474994598

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.936782509564405

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2872436656740174

> <JCHEM_PKA_STRONGEST_BASIC>
9.617172527465067

> <JCHEM_POLAR_SURFACE_AREA>
726.3700000000005

> <JCHEM_REFRACTIVITY>
478.9943000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-FEB-24         0                                  
HETATM    1  O   UNK     0      -1.650  12.685   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.359  11.173   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.096  10.669   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.260  11.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.715  11.173   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.880  12.181   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.335  11.677   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.044  13.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.589  13.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.297  15.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.842  15.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.551  17.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.715  18.230   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       2.424  19.742   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       4.171  17.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.462  16.214   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.917  15.710   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       2.424  12.685   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.006   9.661   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.523  10.165   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.814  11.677   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.269  12.181   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.978  10.669   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -5.142   9.661   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.851   8.149   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -6.016   7.140   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.725   5.628   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.269   5.124   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.978   3.612   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.142   2.604   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.851   1.091   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.598   3.108   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.105   6.132   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.650   5.628   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.486   6.636   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.969   6.132   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.133   7.140   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.589   6.636   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.753   7.644   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       6.208   7.140   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       7.372   8.149   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.827   7.644   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.991   8.653   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       9.700  10.165   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.245  10.669   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.081   9.661   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       7.954  12.181   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       6.499  12.685   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.208  14.198   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.864  11.173   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.310   7.857   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.961   6.357   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.426   6.226   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.248   9.201   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.462   9.157   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       3.880   5.124   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.626   3.108   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.207   2.509   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.017   0.980   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.245   0.051   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.054  -1.477   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.635  -2.076   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.445  -3.604   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.026  -4.203   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.836  -5.731   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.064  -6.660   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.417  -6.330   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.227  -7.859   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.811  -5.401   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.230  -6.000   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.621  -3.873   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       0.798  -3.274   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.407  -1.147   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.598   0.381   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0       7.081   2.604   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0       7.372   1.091   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.827   0.587   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0       9.118  -0.925   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      10.573  -1.429   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.864  -2.941   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       9.700  -3.949   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.245  -3.445   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       7.954  -1.933   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       7.081  -4.453   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       7.372  -5.966   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       6.208  -6.974   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       4.753  -6.470   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       4.462  -4.958   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       5.626  -3.949   0.000  0.00  0.00           C+0
HETATM   91  N   UNK     0      12.319  -3.445   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0      12.611  -4.958   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      14.066  -5.462   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      15.230  -4.453   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      14.939  -2.941   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      16.103  -1.933   0.000  0.00  0.00           C+0
HETATM   97  N   UNK     0      15.812  -0.421   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0      16.976   0.587   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      16.685   2.100   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      17.849   3.108   0.000  0.00  0.00           C+0
HETATM  101  N   UNK     0      17.558   4.620   0.000  0.00  0.00           N+0
HETATM  102  C   UNK     0      18.722   5.628   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      18.431   0.083   0.000  0.00  0.00           O+0
HETATM  104  N   UNK     0      14.357  -6.974   0.000  0.00  0.00           N+0
HETATM  105  C   UNK     0      15.812  -7.478   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      16.103  -8.990   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      17.558  -9.494   0.000  0.00  0.00           C+0
HETATM  108  N   UNK     0      17.849 -11.007   0.000  0.00  0.00           N+0
HETATM  109  C   UNK     0      19.304 -11.511   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      19.595 -13.023   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      21.050 -13.527   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      22.215 -12.519   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      23.670 -13.023   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      24.834 -12.015   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      24.543 -10.502   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      26.289 -12.519   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      20.468 -10.502   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      16.976  -6.470   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      11.446  -5.966   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      11.737  -0.421   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0       9.991   1.596   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       9.700   3.108   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      10.864   4.116   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      12.319   3.612   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      10.573   5.628   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      11.446   1.091   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       7.023  -0.408   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       6.499   5.628   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0       1.842   8.653   0.000  0.00  0.00           O+0
HETATM  130  C   UNK     0      -0.195   5.124   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0       1.260   4.620   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0       2.424   5.628   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0       1.551   3.108   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0      -1.359   4.116   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      -6.889   4.620   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      -6.598  10.165   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18    9                                                            
CONECT   19    5                                                            
CONECT   20    2   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25  136                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28  135                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35  134                                                  
CONECT   35   34   36  130                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38  129                                                  
CONECT   38   37   39   56                                                  
CONECT   39   38   40   55                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   54                                                  
CONECT   42   41   43   53                                                  
CONECT   43   42   44   51                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47    7   49                                                  
CONECT   49   48                                                            
CONECT   50   44                                                            
CONECT   51   43   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   42                                                       
CONECT   54   41                                                            
CONECT   55   39                                                            
CONECT   56   38   57                                                       
CONECT   57   56   58  128                                                  
CONECT   58   57   59   76                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   75                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   74                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   65                                                       
CONECT   74   63   75                                                       
CONECT   75   74   60                                                       
CONECT   76   58   77                                                       
CONECT   77   76   78  127                                                  
CONECT   78   77   79  121                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81  120                                                  
CONECT   81   80   82   91                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   90                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   85                                                       
CONECT   91   81   92                                                       
CONECT   92   91   93  119                                                  
CONECT   93   92   94  104                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  103                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101                                                            
CONECT  103   98                                                            
CONECT  104   93  105                                                       
CONECT  105  104  106  118                                                  
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108  110  117                                                  
CONECT  110  109  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117  109                                                            
CONECT  118  105                                                            
CONECT  119   92                                                            
CONECT  120   80                                                            
CONECT  121   78  122  126                                                  
CONECT  122  121  123                                                       
CONECT  123  122  124  125                                                  
CONECT  124  123                                                            
CONECT  125  123                                                            
CONECT  126  121                                                            
CONECT  127   77                                                            
CONECT  128   57                                                            
CONECT  129   37                                                            
CONECT  130   35  131                                                       
CONECT  131  130  132  133                                                  
CONECT  132  131                                                            
CONECT  133  131                                                            
CONECT  134   34                                                            
CONECT  135   27                                                            
CONECT  136   24                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  282    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₈H₁₂₃ClN₁₈O₂₉

Average Mass

1932.5000 Da

Monoisotopic Mass

1930.83919 Da

IUPAC Name

4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid

Traditional Name

4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid

CAS Registry Number

Not Available

SMILES

CNCCC(=O)NCCC[C@H](NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(=O)NC(CC(O)C1=CC=CC=C1)C(=O)NC(C(O)CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)NC1C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(C)C)NC1=O

InChI Identifier

InChI=1S/C88H123ClN18O29/c1-44(2)15-11-12-20-66(113)93-31-28-68(115)98-54(18-13-29-92-67(114)27-30-91-7)79(126)101-58(36-62(109)49-16-9-8-10-17-49)83(130)106-74(64(111)39-72(120)121)86(133)104-56(34-48-21-24-51(25-22-48)136-88-76(123)75(122)65(112)43-135-88)82(129)105-73-46(5)96-84(131)61-19-14-32-107(61)87(134)47(6)97-80(127)57(37-63(110)52-26-23-50(89)35-53(52)90)99-69(116)40-95-78(125)60(42-108)100-70(117)41-94-77(124)59(38-71(118)119)102-81(128)55(33-45(3)4)103-85(73)132/h8-12,15-17,20-26,35,44-47,54-62,64-65,73-76,88,91,108-109,111-112,122-123H,13-14,18-19,27-34,36-43,90H2,1-7H3,(H,92,114)(H,93,113)(H,94,124)(H,95,125)(H,96,131)(H,97,127)(H,98,115)(H,99,116)(H,100,117)(H,101,126)(H,102,128)(H,103,132)(H,104,133)(H,105,129)(H,106,130)(H,118,119)(H,120,121)/b15-11+,20-12-/t46?,47-,54-,55?,56-,57?,58?,59-,60?,61-,62?,64?,65-,73?,74?,75-,76+,88-/m0/s1

InChI Key

XRVXSRJWUXTTSC-SGEBFQDDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	apar@nmr.ru	Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences	Alexander Paramonov	2024-02-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Glutamic acid or derivatives
Leucine or derivatives
Aspartic acid or derivatives
Alkyl-phenylketone
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid amide
Alanine or derivatives
Beta amino acid or derivatives
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Phenylketone
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Phenol ether
N-acylpyrrolidine
Benzoyl
Halobenzene
Chlorobenzene
Beta-hydroxy acid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Oxane
N-acyl-amine
Monosaccharide
Hydroxy acid
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous amide
Alpha,beta-unsaturated ketone
Tertiary carboxylic acid amide
Pyrrolidine
Enone
Acryloyl-group
Amino acid
Secondary alcohol
Lactam
Ketone
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Amine
Alcohol
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	-11	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	9.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	726.37 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	478.99 m³·mol⁻¹	ChemAxon
Polarizability	197.65 Å³	ChemAxon
Number of Rings	6	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Gausemycin C (NP0332471)

MOL for NP0332471 (Gausemycin C)

3D MOL for NP0332471 (Gausemycin C)

3D SDF for NP0332471 (Gausemycin C)

3D-SDF for NP0332471 (Gausemycin C)

PDB for NP0332471 (Gausemycin C)

3D PDB for NP0332471 (Gausemycin C)

SMILES for NP0332471 (Gausemycin C)

INCHI for NP0332471 (Gausemycin C)

Structure for NP0332471 (Gausemycin C)

3D Structure for NP0332471 (Gausemycin C)