NP-MRD: Showing NP-Card for (2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid (NP0328494)

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Record Information

Version

2.0

Created at

2022-09-12 12:00:48 UTC

Updated at

2022-09-12 12:00:48 UTC

NP-MRD ID

NP0328494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid

Description

Mauritine A 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)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid is found in Ziziphus apetala and Ziziphus nummularia. Based on a literature review very few articles have been published on Mauritine A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122214002D          

 42 45  0  0  1  0            999 V2000
   -2.0203   -3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.2693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7826   -1.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5429   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -3.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6826   -0.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -5.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0546   -5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -5.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -5.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -5.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -4.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -3.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -2.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -2.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  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
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 15  1  1  0  0  0
M  END


  Mrv1652309122214002D          

 42 45  0  0  1  0            999 V2000
   -2.0203   -3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -2.2693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7826   -1.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5429   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -3.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6826   -0.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584   -2.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -5.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0546   -5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -5.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -5.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -5.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -4.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -3.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -2.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -2.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  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
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 15  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0328494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](N=C(O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(C=C3)\C=C/N=C(O)[C@H](CC3=CC=CC=C3)N=C(O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
OGCOHPMZUTVUAD-NHFZPNTRSA-N

> <FORMULA>
C32H41N5O5

> <MOLECULAR_WEIGHT>
575.71

> <EXACT_MASS>
575.31076944

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.69745346540873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid

> <JCHEM_LOGP>
-3.2803350756711933

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.863436624830443

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.124053612078193

> <JCHEM_PKA_STRONGEST_BASIC>
14.94002092230918

> <JCHEM_POLAR_SURFACE_AREA>
130.55

> <JCHEM_REFRACTIVITY>
161.02699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.771  -6.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.114  -5.283   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.585  -4.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.985  -4.236   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.328  -2.735   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.799  -2.281   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.928  -3.328   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.142  -0.779   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.613  -0.325   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.013   0.268   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.355   1.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.541  -0.186   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.513  -4.690   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.171  -6.191   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.384  -3.643   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.568  -2.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.829  -1.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.877  -2.595   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.141  -1.646   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.760  -1.608   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.450  -3.134   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.536  -4.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.042  -3.917   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.353  -2.380   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.296  -1.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.389  -5.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.049  -7.064   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.850  -8.148   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.263  -8.473   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.196 -10.012   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.731  -8.018   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.969  -9.356   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.429  -9.364   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.334 -10.702   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.874 -10.711   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.651  -9.381   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.889  -8.043   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.349  -8.035   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.590  -6.961   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.013  -5.519   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.508  -5.756   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.127  -3.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   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   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   18   15                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁N₅O₅

Average Mass

575.7100 Da

Monoisotopic Mass

575.31077 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N=C(O)[C@H](C)N(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(C=C3)\C=C/N=C(O)[C@H](CC3=CC=CC=C3)N=C(O)[C@@H]12

InChI Identifier

InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1

InChI Key

OGCOHPMZUTVUAD-NHFZPNTRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ziziphus apetala	LOTUS Database	35616633
Ziziphus nummularia	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
Cyclic alpha peptide
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclic peptide (CHEBI:69167 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00051510

Chemspider ID

9528603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11353668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid (NP0328494)

MOL for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D MOL for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D SDF for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D-SDF for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

PDB for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D PDB for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

SMILES for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

INCHI for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

Structure for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)

3D Structure for NP0328494 ((2s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanimidic acid)