NP-MRD: Showing NP-Card for Neuromedin B (NP0339147)

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Record Information

Version

2.0

Created at

2024-09-11 19:54:21 UTC

Updated at

2024-09-11 19:54:22 UTC

NP-MRD ID

NP0339147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neuromedin B

Description

Neuromedin B belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Neuromedin B is a very strong basic compound (based on its pKa). NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). Upon binding several intracellular signaling pathways are triggered (see Figure 2).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016482D          

 80 83  0  0  1  0            999 V2000
   18.5069  -26.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5539  -27.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8187  -23.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5290  -20.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043  -22.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157  -18.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677  -17.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706  -18.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3954  -24.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 21  1  1  0  0  0
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M  END


  Mrv1652303102016482D          

 80 83  0  0  1  0            999 V2000
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   14.5887  -27.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215  -22.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973  -22.2298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
 28  3  1  1  0  0  0
 29  4  1  1  0  0  0
  5 80  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 30  2  0  0  0  0
 12 30  1  0  0  0  0
 13 33  2  0  0  0  0
 14 34  2  0  0  0  0
 35 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 80  1  0  0  0  0
 17 27  1  0  0  0  0
 36 17  1  6  0  0  0
 37 18  1  1  0  0  0
 18 30  1  0  0  0  0
 38 19  1  1  0  0  0
 19 31  1  0  0  0  0
 39 20  1  6  0  0  0
 20 32  1  0  0  0  0
 40 21  1  1  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 53  1  0  0  0  0
 23 31  2  0  0  0  0
 23 57  1  0  0  0  0
 24 32  2  0  0  0  0
 24 56  1  0  0  0  0
 25 58  1  0  0  0  0
 25 43  1  0  0  0  0
 26 56  1  0  0  0  0
 26 59  2  0  0  0  0
 28 60  1  0  0  0  0
 28 46  1  0  0  0  0
 29 44  1  0  0  0  0
 29 68  1  0  0  0  0
 31 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 34 57  1  0  0  0  0
 35 63  1  0  0  0  0
 35 45  1  0  0  0  0
 36 64  1  0  0  0  0
 36 48  1  0  0  0  0
 37 65  1  0  0  0  0
 37 49  1  0  0  0  0
 38 66  1  0  0  0  0
 38 47  1  0  0  0  0
 39 62  1  0  0  0  0
 39 50  1  0  0  0  0
 40 51  1  0  0  0  0
 40 61  1  0  0  0  0
 41 54  2  0  0  0  0
 41 69  1  0  0  0  0
 42 61  1  0  0  0  0
 42 70  2  0  0  0  0
 43 71  2  0  0  0  0
 43 62  1  0  0  0  0
 44 67  1  6  0  0  0
 44 52  1  0  0  0  0
 45 55  2  0  0  0  0
 45 72  1  0  0  0  0
 46 73  2  0  0  0  0
 46 67  1  0  0  0  0
 47 74  2  0  0  0  0
 47 60  1  0  0  0  0
 48 75  2  0  0  0  0
 48 66  1  0  0  0  0
 49 76  2  0  0  0  0
 49 63  1  0  0  0  0
 50 77  2  0  0  0  0
 50 65  1  0  0  0  0
 51 64  1  0  0  0  0
 51 78  2  0  0  0  0
 52 79  2  0  0  0  0
 52 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)[C@@H](C)O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1

> <INCHI_KEY>
YPFNACALNKVZNK-ICQOWDAWSA-N

> <FORMULA>
C52H73N15O12S

> <MOLECULAR_WEIGHT>
1132.294

> <EXACT_MASS>
1131.528383565

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
116.85181629336599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-8.209124759081277

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-0.6762293081078941

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8065505062397387

> <JCHEM_PKA_STRONGEST_BASIC>
13.118250397336908

> <JCHEM_POLAR_SURFACE_AREA>
440.7799999999999

> <JCHEM_REFRACTIVITY>
312.78440000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      34.546 -49.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.767 -51.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.662 -43.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.387 -37.581   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.195 -41.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.803 -33.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.833 -32.708   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.278 -35.317   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.095 -46.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.338 -45.890   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.339 -33.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.785 -35.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.686 -46.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.173 -44.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.706 -39.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.212 -40.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.936 -48.812   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.322 -34.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.809 -44.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.871 -34.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.259 -54.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.221 -56.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.744 -42.278   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.300 -31.918   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.299 -39.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.930 -31.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.083 -49.839   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.198 -43.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.535 -38.608   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.815 -34.493   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.272 -43.743   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.395 -33.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.521 -44.645   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.764 -43.736   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.230 -38.246   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.472 -49.293   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.797 -36.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.493 -45.731   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.841 -35.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.841 -53.466   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.488 -53.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.803 -55.923   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.823 -37.558   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.219 -40.115   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.724 -37.926   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.051 -42.650   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.030 -46.211   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.325 -48.265   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.767 -37.422   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.334 -35.453   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.651 -51.938   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.756 -40.595   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      30.449 -55.594   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      32.906 -53.737   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       8.248 -36.461   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      18.395 -30.673   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      32.284 -42.273   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      21.805 -39.343   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      16.930 -32.688   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      25.883 -45.184   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      27.612 -54.395   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      18.316 -37.238   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      11.261 -37.102   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      30.157 -50.800   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      15.304 -36.597   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      29.641 -46.758   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      25.367 -41.142   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0      25.998 -38.128   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      31.298 -51.609   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      26.574 -56.852   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.853 -36.414   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.693 -39.070   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      23.588 -43.130   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      26.714 -47.718   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      27.862 -48.746   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.243 -38.886   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      15.858 -33.989   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      27.232 -51.339   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      22.440 -42.103   0.000  0.00  0.00           O+0
HETATM   80  S   UNK     0      12.688 -41.496   0.000  0.00  0.00           S+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   80                                                            
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11    7   30                                                       
CONECT   12    8   30                                                       
CONECT   13    9   33                                                       
CONECT   14   10   34                                                       
CONECT   15   35   16                                                       
CONECT   16   15   80                                                       
CONECT   17   27   36                                                       
CONECT   18   37   30                                                       
CONECT   19   38   31                                                       
CONECT   20   39   32                                                       
CONECT   21   40   41                                                       
CONECT   22   42   53                                                       
CONECT   23   31   57                                                       
CONECT   24   32   56                                                       
CONECT   25   58   43                                                       
CONECT   26   56   59                                                       
CONECT   27    1    2   17                                                  
CONECT   28    3   60   46                                                  
CONECT   29    4   44   68                                                  
CONECT   30   11   12   18                                                  
CONECT   31   19   23   33                                                  
CONECT   32   20   24   59                                                  
CONECT   33   13   31   34                                                  
CONECT   34   14   33   57                                                  
CONECT   35   15   63   45                                                  
CONECT   36   17   64   48                                                  
CONECT   37   18   65   49                                                  
CONECT   38   19   66   47                                                  
CONECT   39   20   62   50                                                  
CONECT   40   21   51   61                                                  
CONECT   41   21   54   69                                                  
CONECT   42   22   61   70                                                  
CONECT   43   25   71   62                                                  
CONECT   44   29   67   52                                                  
CONECT   45   35   55   72                                                  
CONECT   46   28   73   67                                                  
CONECT   47   38   74   60                                                  
CONECT   48   36   75   66                                                  
CONECT   49   37   76   63                                                  
CONECT   50   39   77   65                                                  
CONECT   51   40   64   78                                                  
CONECT   52   44   79   58                                                  
CONECT   53   22                                                            
CONECT   54   41                                                            
CONECT   55   45                                                            
CONECT   56   24   26                                                       
CONECT   57   23   34                                                       
CONECT   58   25   52                                                       
CONECT   59   26   32                                                       
CONECT   60   28   47                                                       
CONECT   61   40   42                                                       
CONECT   62   39   43                                                       
CONECT   63   35   49                                                       
CONECT   64   36   51                                                       
CONECT   65   37   50                                                       
CONECT   66   38   48                                                       
CONECT   67   44   46                                                       
CONECT   68   29                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   49                                                            
CONECT   77   50                                                            
CONECT   78   51                                                            
CONECT   79   52                                                            
CONECT   80    5   16                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

View in JSmol

Synonyms

Value	Source
Gly-asn-leu-TRP-ala-THR-gly-his-phe-met-NH2	HMDB
Glycyl-arginyl-leucyl-tryptophyl-alanyl-threonyl-glycyl-histidyl-phenylalanyl-methioninamide	HMDB
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidate	Generator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidate	Generator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidic acid	Generator
Neuromedin b	MeSH

Chemical Formula

C₅₂H₇₃N₁₅O₁₂S

Average Mass

1132.2940 Da

Monoisotopic Mass

1131.52838 Da

IUPAC Name

(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CSCC[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)[C@@H](C)O)C(O)=N

InChI Identifier

InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1

InChI Key

YPFNACALNKVZNK-ICQOWDAWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Phenylalanine or derivatives
Histidine or derivatives
Methionine or derivatives
Asparagine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
Alanine or derivatives
3-alkylindole
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Indole
Indole or derivatives
Monocyclic benzene moiety
Fatty amide
Substituted pyrrole
Fatty acyl
N-acyl-amine
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Pyrrole
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Thioether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Organic nitrogen compound
Primary amine
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organosulfur compound
Primary aliphatic amine
Amine
Organooxygen 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	0.39	ALOGPS
logP	-8.2	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	13.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	440.78 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	312.78 m³·mol⁻¹	ChemAxon
Polarizability	116.85 Å³	ChemAxon
Number of Rings	4	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

HMDB0013018

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029246

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neuromedin B

METLIN ID

Not Available

PubChem Compound

53481579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neuromedin B (NP0339147)

MOL for NP0339147 (Neuromedin B)

3D MOL for NP0339147 (Neuromedin B)

3D SDF for NP0339147 (Neuromedin B)

3D-SDF for NP0339147 (Neuromedin B)

PDB for NP0339147 (Neuromedin B)

3D PDB for NP0339147 (Neuromedin B)

SMILES for NP0339147 (Neuromedin B)

INCHI for NP0339147 (Neuromedin B)

Structure for NP0339147 (Neuromedin B)

3D Structure for NP0339147 (Neuromedin B)