NP-MRD: Showing NP-Card for n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid (NP0176984)

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Record Information

Version

2.0

Created at

2022-09-03 14:44:34 UTC

Updated at

2022-09-03 14:44:34 UTC

NP-MRD ID

NP0176984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid

Description

Cyclocinamide A 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. n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid is found in Psammocinia bulbosa. n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid was first documented in 2007 (PMID: 17031473). Based on a literature review a small amount of articles have been published on Cyclocinamide A (PMID: 26120208) (PMID: 29984999) (PMID: 22480348) (PMID: 18590311).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216442D          

 48 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309032216442D          

 48 51  0  0  1  0            999 V2000
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    3.1285    5.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    6.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    6.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    7.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    5.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    4.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    5.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    4.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    4.0370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2794    3.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    3.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    1.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    3.2384    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    3.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    3.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    2.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    3.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    3.7669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5005    3.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    4.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    4.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    5.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    4.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    5.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    5.9493    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 31  1  0  0  0  0
 25 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 15 47  1  0  0  0  0
 47 48  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0176984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C(Cl)C=C1C(=O)NCC(O)=NC1CN=C(O)[C@H](CC2=CNC3=CC=C(Br)C=C23)N=C(O)C(O)CN=C(O)[C@H](CC(O)=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H33BrClN9O8/c1-40-12-15(31)6-21(40)28(47)36-11-24(43)37-20-9-34-25(44)18(4-13-8-33-17-3-2-14(30)5-16(13)17)39-29(48)22(41)10-35-26(45)19(7-23(32)42)38-27(20)46/h2-3,5-6,8,12,18-20,22,33,41H,4,7,9-11H2,1H3,(H2,32,42)(H,34,44)(H,35,45)(H,36,47)(H,37,43)(H,38,46)(H,39,48)/t18-,19-,20?,22?/m0/s1

> <INCHI_KEY>
IDZAPUZBBVBVSL-YDPTZXBUSA-N

> <FORMULA>
C29H33BrClN9O8

> <MOLECULAR_WEIGHT>
750.99

> <EXACT_MASS>
749.1324

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
71.09165783284922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,10S)-10-[(5-bromo-1H-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)formamido]ethanimidic acid

> <JCHEM_LOGP>
-3.280277326862951

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-1.0856445552386882

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.921913829370621

> <JCHEM_PKA_STRONGEST_BASIC>
15.003614014482022

> <JCHEM_POLAR_SURFACE_AREA>
277.08

> <JCHEM_REFRACTIVITY>
185.92110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,10S)-10-[(5-bromo-1H-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(C-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.667  15.711   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.074  15.084   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.408  15.854   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.552  14.824   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      10.059  15.144   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       7.926  13.417   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.394  13.578   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.364  12.434   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.840  10.969   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.858  12.754   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.827  11.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.321  11.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.845  13.394   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.290  10.785   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.766   9.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.797  10.465   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.303  10.145   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.779   8.680   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.285   8.360   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.748   7.536   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.255   7.216   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.731   5.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.826   4.505   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.731   3.259   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.195   3.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.529   2.965   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.863   3.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.863   5.275   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      10.196   6.045   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0       7.529   6.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.195   5.275   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.224   6.071   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.194   4.927   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.670   3.462   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.688   5.247   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.212   6.711   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.343   4.102   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -1.849   4.423   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -2.325   5.887   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.831   6.207   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.295   7.032   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.801   7.352   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.277   8.816   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -4.783   9.137   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      -2.246   9.961   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      -1.771   8.496   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -0.740   9.641   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.216  11.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   22   25                                                  
CONECT   32   20   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   15   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₃BrClN₉O₈

Average Mass

750.9900 Da

Monoisotopic Mass

749.13240 Da

IUPAC Name

N-[(3S,10S)-10-[(5-bromo-1H-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)formamido]ethanimidic acid

Traditional Name

N-[(3S,10S)-10-[(5-bromo-1H-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(C-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CN1C=C(Cl)C=C1C(=O)NCC(O)=NC1CN=C(O)[C@H](CC2=CNC3=CC=C(Br)C=C23)N=C(O)C(O)CN=C(O)[C@H](CC(O)=N)N=C1O

InChI Identifier

InChI=1S/C29H33BrClN9O8/c1-40-12-15(31)6-21(40)28(47)36-11-24(43)37-20-9-34-25(44)18(4-13-8-33-17-3-2-14(30)5-16(13)17)39-29(48)22(41)10-35-26(45)19(7-23(32)42)38-27(20)46/h2-3,5-6,8,12,18-20,22,33,41H,4,7,9-11H2,1H3,(H2,32,42)(H,34,44)(H,35,45)(H,36,47)(H,37,43)(H,38,46)(H,39,48)/t18-,19-,20?,22?/m0/s1

InChI Key

IDZAPUZBBVBVSL-YDPTZXBUSA-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
Psammocinia bulbosa	LOTUS Database	35616633

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
N-methylpyrrole
Aryl bromide
Substituted pyrrole
Benzenoid
Aryl halide
Aryl chloride
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Lactam
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organobromide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.3	ChemAxon
pKa (Strongest Acidic)	-5.9	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	277.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	185.92 m³·mol⁻¹	ChemAxon
Polarizability	71.09 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038075

Chemspider ID

8277131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10101599

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Curzon SS, Garcia JM, Konopelski JP: Total Synthesis of Nominal Cyclocinamide B and Investigation into the Identity of the Cyclocinamides. Tetrahedron Lett. 2015 Jun 3;56(23):2991-2994. doi: 10.1016/j.tetlet.2014.09.087. [PubMed:26120208 ]
Cooper JK, Li K, Aube J, Coppage DA, Konopelski JP: Application of the DP4 Probability Method to Flexible Cyclic Peptides with Multiple Independent Stereocenters: The True Structure of Cyclocinamide A. Org Lett. 2018 Jul 20;20(14):4314-4317. doi: 10.1021/acs.orglett.8b01756. Epub 2018 Jul 9. [PubMed:29984999 ]
Garcia JM, Curzon SS, Watts KR, Konopelski JP: Total synthesis of nominal (11S)- and (11R)-cyclocinamide A. Org Lett. 2012 Apr 20;14(8):2054-7. doi: 10.1021/ol300576n. Epub 2012 Apr 5. [PubMed:22480348 ]
Rubio BK, Robinson SJ, Avalos CE, Valeriote FA, de Voogd NJ, Crews P: Revisiting the sponge sources, stereostructure, and biological activity of cyclocinamide a. J Nat Prod. 2008 Aug;71(8):1475-8. doi: 10.1021/np800230d. Epub 2008 Jul 1. [PubMed:18590311 ]
Bittner S, Scherzer R, Harlev E: The five bromotryptophans. Amino Acids. 2007 Jul;33(1):19-42. doi: 10.1007/s00726-006-0441-8. Epub 2006 Oct 12. [PubMed:17031473 ]
LOTUS database [Link]

Showing NP-Card for n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid (NP0176984)

MOL for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

3D MOL for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

3D SDF for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

3D-SDF for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

PDB for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

3D PDB for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

SMILES for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

INCHI for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

Structure for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)

3D Structure for NP0176984 (n-[(3s,10s)-10-[(5-bromo-1h-indol-3-yl)methyl]-2,5,9,12,13-pentahydroxy-3-(c-hydroxycarbonimidoylmethyl)-1,4,8,11-tetraazacyclotetradeca-1,4,8,11-tetraen-6-yl]-2-[(4-chloro-1-methylpyrrol-2-yl)formamido]ethanimidic acid)