Np mrd loader

Showing NP-Card for Bokeelamide B (NP0341803)

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Record Information
Version2.0
Created at2024-09-15 19:47:59 UTC
Updated at2024-10-21 15:35:07 UTC
NP-MRD IDNP0341803
Natural Product DOIhttps://doi.org/10.57994/3289
Secondary Accession NumbersNone
Natural Product Identification
Common NameBokeelamide B
DescriptionBokeelamide B belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Bokeelamide B.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0341803 (Bokeelamide B)


  Mrv2104 05302322202D          

 55 55  0  0  0  0            999 V2000
    1.0078   -1.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.5655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268    2.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3893    3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697    3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    3.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    1.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4302    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -0.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7141   -2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946   -2.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    2.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0800    2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8371    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9317    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2692    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3639   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210   -0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7834    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5405   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9600   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6224    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5122    1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463    2.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.4016    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  2  0  0  0  0
 26 50  2  0  0  0  0
 18 51  2  0  0  0  0
 13 52  2  0  0  0  0
  8 53  2  0  0  0  0
  6 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
Download

3D MOL for NP0341803 (Bokeelamide B)

Download
3D SDF for NP0341803 (Bokeelamide B)

  Mrv2104 05302322202D          

 55 55  0  0  0  0            999 V2000
    1.0078   -1.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.5655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    2.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268    2.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3893    3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697    3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    3.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    1.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4302    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8624   -0.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7141   -2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946   -2.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605    2.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4175    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0800    2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8371    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9317    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2692    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3639   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210   -0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7834    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5405   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9600   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6224    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5122    1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1463    2.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.4016    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  2  0  0  0  0
 26 50  2  0  0  0  0
 18 51  2  0  0  0  0
 13 52  2  0  0  0  0
  8 53  2  0  0  0  0
  6 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCC(=O)NC(CCCN(O)C(C)=O)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C34H57N7O14/c1-3-4-5-6-7-8-9-10-11-16-26(45)35-22(14-12-17-40(54)21(2)44)29(47)39-27(28(46)34(52)53)32(50)38-25(20-43)31(49)37-24(19-42)30(48)36-23-15-13-18-41(55)33(23)51/h8-9,22-25,27-28,42-43,46,54-55H,3-7,10-20H2,1-2H3,(H,35,45)(H,36,48)(H,37,49)(H,38,50)(H,39,47)(H,52,53)/b9-8-

> <INCHI_KEY>
XBIAUHMCGBEZQZ-HJWRWDBZNA-N

> <FORMULA>
C34H57N7O14

> <MOLECULAR_WEIGHT>
787.865

> <EXACT_MASS>
787.396349543

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.13613397863944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[(5Z)-dodec-5-enamido]-5-(N-hydroxyacetamido)pentanamido}-2-hydroxy-3-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}propanoic acid

> <JCHEM_LOGP>
-3.3152620706666682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.032159313368783

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.476484781323214

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154697846644688

> <JCHEM_POLAR_SURFACE_AREA>
324.57

> <JCHEM_REFRACTIVITY>
191.93970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(5Z)-dodec-5-enamido]-5-(N-hydroxyacetamido)pentanamido}-2-hydroxy-3-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0341803 (Bokeelamide B)
Download
PDB for NP0341803 (Bokeelamide B)
HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  O   UNK     0       1.881  -2.585   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       1.705  -1.056   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.291  -0.444   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.115   1.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.351   2.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.764   1.392   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.414   1.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.651   2.616   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.474   4.146   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.711   5.064   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.064   2.004   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.301   2.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.714   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.890   0.780   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.304   0.168   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      11.950   3.228   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.363   2.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.600   3.534   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.423   5.064   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.660   5.982   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.010   5.676   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.774   4.758   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.834   7.205   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      16.013   2.922   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.250   3.840   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.663   3.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.840   1.698   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.603   0.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.780  -0.750   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      16.543  -1.668   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      15.130  -1.056   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.720  -3.197   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.133  -3.809   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.483  -4.115   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      19.900   4.146   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      21.313   3.534   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.549   4.452   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.963   3.840   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.139   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.903   1.392   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.079  -0.138   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.492  -0.750   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.729   0.168   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.142  -0.444   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.379   0.474   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.792  -0.138   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.029   0.780   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.489   2.004   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.073   5.370   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.540   1.086   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.124   4.452   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.591   0.168   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.941  -0.138   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.354  -0.750   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   54                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   53                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   52                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   51                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   50                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   37                                                            
CONECT   50   26                                                            
CONECT   51   18                                                            
CONECT   52   13                                                            
CONECT   53    8                                                            
CONECT   54    6    2   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

Download
3D PDB for NP0341803 (Bokeelamide B)
Download
SMILES for NP0341803 (Bokeelamide B)
CCCCCC\C=C/CCCC(=O)NC(CCCN(O)C(C)=O)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O
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INCHI for NP0341803 (Bokeelamide B)
InChI=1/C34H57N7O14/c1-3-4-5-6-7-8-9-10-11-16-26(45)35-22(14-12-17-40(54)21(2)44)29(47)39-27(28(46)34(52)53)32(50)38-25(20-43)31(49)37-24(19-42)30(48)36-23-15-13-18-41(55)33(23)51/h8-9,22-25,27-28,42-43,46,54-55H,3-7,10-20H2,1-2H3,(H,35,45)(H,36,48)(H,37,49)(H,38,50)(H,39,47)(H,52,53)/b9-8-
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H57N7O14
Average Mass787.8650 Da
Monoisotopic Mass787.39635 Da
IUPAC Name3-{2-[(5Z)-dodec-5-enamido]-5-(N-hydroxyacetamido)pentanamido}-2-hydroxy-3-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}propanoic acid
Traditional Name3-{2-[(5Z)-dodec-5-enamido]-5-(N-hydroxyacetamido)pentanamido}-2-hydroxy-3-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCC(=O)NC(CCCN(O)C(C)=O)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O
InChI Identifier
InChI=1/C34H57N7O14/c1-3-4-5-6-7-8-9-10-11-16-26(45)35-22(14-12-17-40(54)21(2)44)29(47)39-27(28(46)34(52)53)32(50)38-25(20-43)31(49)37-24(19-42)30(48)36-23-15-13-18-41(55)33(23)51/h8-9,22-25,27-28,42-43,46,54-55H,3-7,10-20H2,1-2H3,(H,35,45)(H,36,48)(H,37,49)(H,38,50)(H,39,47)(H,52,53)/b9-8-
InChI KeyXBIAUHMCGBEZQZ-HJWRWDBZNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)rosen8@vt.eduVirginia TechRose Campbell2024-09-15View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)rosen8@vt.eduVirginia TechRose Campbell2024-09-15View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)rosen8@vt.eduVirginia TechRose Campbell2024-09-15View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)rosen8@vt.eduVirginia TechRose Campbell2024-09-15View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)rosen8@vt.eduVirginia TechRose Campbell2024-09-15View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)rosen8@vt.eduVirginia TechRose Campbell2024-09-15View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
khazarica
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds  
Super ClassOrganic Polymers  
ClassPolypeptides  
Sub ClassNot Available
Direct ParentPolypeptides  
Alternative Parents
Substituents
  • Polypeptide
    • 

  • Alpha peptide
    • 

  • Aspartic acid or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Serine or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Alpha-amino acid or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Piperidinone
    • 

  • Hydroxy fatty acid
    • 

  • Heterocyclic fatty acid
    • 

  • Delta-lactam
    • 

  • Fatty acyl
    • 

  • Piperidine
    • 

  • N-acyl-amine
    • 

  • Monosaccharide
    • 

  • Hydroxy acid
    • 

  • Fatty amide
    • 

  • Alpha-hydroxy acid
    • 

  • Acetohydroxamic acid
    • 

  • Acetamide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.3ChemAxon
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area324.57 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity191.94 m³·mol⁻¹ChemAxon
Polarizability79.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References