NP-MRD: Showing NP-Card for (2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid (NP0257830)

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Record Information

Version

2.0

Created at

2022-09-07 23:04:14 UTC

Updated at

2022-09-07 23:04:14 UTC

NP-MRD ID

NP0257830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid

Description

Electrin 3 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. (2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid is found in Litoria electrica. Based on a literature review very few articles have been published on Electrin 3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201042D          

 44 46  0  0  1  0            999 V2000
    5.1128   -9.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -9.0225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -9.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -8.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -8.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0003   -7.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -7.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   -8.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   -6.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9022   -6.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -5.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2298   -5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0583   -6.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103   -7.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3554   -8.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4173   -7.2344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9693   -7.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7144   -8.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1993   -9.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7144   -9.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   -9.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   -8.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6722   -6.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4792   -6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0312   -6.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   -5.4936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1821   -4.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4370   -4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850   -3.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0780   -3.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1399   -2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9469   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2019   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3059   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4989   -3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5411   -5.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0931   -5.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -9.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -9.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -9.7370    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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
    9.1591    3.0843    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    1.4525    0.3325 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    1.3031    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    2.2077    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    1.9588   -0.5205 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8289    0.6570   -0.7698 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -0.1478   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    0.2229    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -1.4993   -0.5011 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1342   -1.6949   -1.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -0.7214   -2.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -0.7599   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3808    0.8950   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    0.6782   -0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9096    2.9654    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320    3.0246    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9745    3.1859   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6740   -0.5072    2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -2.4392    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8649   -1.1548   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.1600   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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M  END


  Mrv1652309082201042D          

 44 46  0  0  1  0            999 V2000
    5.1128   -9.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -9.0225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -9.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628   -8.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -8.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0003   -7.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -7.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   -8.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   -6.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9022   -6.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -5.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2298   -5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0583   -6.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103   -7.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3554   -8.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4173   -7.2344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9693   -7.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7144   -8.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1993   -9.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7144   -9.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   -9.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   -8.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6722   -6.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4792   -6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0312   -6.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   -5.4936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1821   -4.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4370   -4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850   -3.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0780   -3.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1399   -2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9469   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2019   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5609   -2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3059   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4989   -3.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5411   -5.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0931   -5.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -9.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -9.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878   -9.7370    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
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)N=C(O)[C@@H](N=C(O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H43N7O6S/c1-18(2)25(36-26(38)21(31)14-19-8-5-4-6-9-19)28(40)35-23(15-20-16-32-17-33-20)29(41)37-12-7-10-24(37)27(39)34-22(30(42)43)11-13-44-3/h4-6,8-9,16-18,21-25H,7,10-15,31H2,1-3H3,(H,32,33)(H,34,39)(H,35,40)(H,36,38)(H,42,43)/t21-,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
KAGLXKGYCVVGHA-KEOOTSPTSA-N

> <FORMULA>
C30H43N7O6S

> <MOLECULAR_WEIGHT>
629.78

> <EXACT_MASS>
629.299553307

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.68984879118975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid

> <JCHEM_LOGP>
-1.166081746800744

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6472097217767048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1065040294749573

> <JCHEM_PKA_STRONGEST_BASIC>
9.535189902912

> <JCHEM_POLAR_SURFACE_AREA>
210.08

> <JCHEM_REFRACTIVITY>
167.20610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       9.544 -18.176   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      10.314 -16.842   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      11.854 -16.842   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.624 -15.508   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.164 -15.508   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.934 -14.175   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.474 -14.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.244 -15.508   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.244 -12.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.618 -11.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.762 -10.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.096 -11.174   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      18.775 -12.680   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      19.806 -13.824   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.330 -15.289   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.312 -13.504   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.343 -14.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.867 -16.113   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.772 -17.359   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      21.867 -18.605   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      20.402 -18.129   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      20.402 -16.589   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      21.788 -12.040   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      23.294 -11.719   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.325 -12.864   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.770 -10.255   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      22.740  -9.110   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      23.216  -7.646   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.722  -7.326   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.185  -6.501   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      20.679  -6.821   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      22.661  -5.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.168  -4.716   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.643  -3.252   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.150  -2.932   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.180  -4.076   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.704  -5.541   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.198  -5.861   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.277  -9.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.753  -8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.307 -11.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.934 -16.842   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.474 -16.842   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.164 -18.176   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   16   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   26   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    5   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₃N₇O₆S

Average Mass

629.7800 Da

Monoisotopic Mass

629.29955 Da

IUPAC Name

(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)N=C(O)[C@@H](N=C(O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C30H43N7O6S/c1-18(2)25(36-26(38)21(31)14-19-8-5-4-6-9-19)28(40)35-23(15-20-16-32-17-33-20)29(41)37-12-7-10-24(37)27(39)34-22(30(42)43)11-13-44-3/h4-6,8-9,16-18,21-25H,7,10-15,31H2,1-3H3,(H,32,33)(H,34,39)(H,35,40)(H,36,38)(H,42,43)/t21-,22-,23-,24-,25-/m0/s1

InChI Key

KAGLXKGYCVVGHA-KEOOTSPTSA-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

Species Name	Source	Reference
Litoria electrica	LOTUS Database	35616633

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
Phenylalanine or derivatives
Histidine or derivatives
Methionine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aralkylamine
Thia fatty acid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Heteroaromatic compound
Azole
Tertiary carboxylic acid amide
Pyrrolidine
Imidazole
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Organoheterocyclic compound
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Azacycle
Dialkylthioether
Carboxylic acid
Organosulfur compound
Amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Primary amine
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.2	ChemAxon
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.08 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	167.21 m³·mol⁻¹	ChemAxon
Polarizability	65.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

102155750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid (NP0257830)

MOL for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

3D MOL for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

3D SDF for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

3D-SDF for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

PDB for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

3D PDB for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

SMILES for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

INCHI for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

Structure for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)

3D Structure for NP0257830 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(3h-imidazol-4-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoic acid)