NP-MRD: Showing NP-Card for (2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid (NP0157393)

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Record Information

Version

2.0

Created at

2022-09-02 14:46:13 UTC

Updated at

2022-09-02 14:46:13 UTC

NP-MRD ID

NP0157393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid

Description

Ziziphine Q 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. Based on a literature review very few articles have been published on Ziziphine Q.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216462D          

 43 46  0  0  1  0            999 V2000
    0.3677    7.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6700    4.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022216462D          

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    0.8178    2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    0.3006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7390    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -2.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -2.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -1.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2797   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.6291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    0.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.7395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9147    3.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    3.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    4.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    4.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    5.4804    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 12  1  1  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  5 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@@H](N(C)C)C(O)=N[C@@H](C(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(OC)C(=C3)\C=C/N=C(O)[C@@H]3CCCN3C(=O)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C32H47N5O6/c1-8-20(4)27(35(5)6)30(39)34-26(19(2)3)31(40)37-17-14-25-28(37)32(41)36-16-9-10-23(36)29(38)33-15-13-21-18-22(43-25)11-12-24(21)42-7/h11-13,15,18-20,23,25-28H,8-10,14,16-17H2,1-7H3,(H,33,38)(H,34,39)/b15-13-/t20?,23-,25-,26-,27+,28-/m0/s1

> <INCHI_KEY>
WZTRZZDWKVELNU-BWQXAMASSA-N

> <FORMULA>
C32H47N5O6

> <MOLECULAR_WEIGHT>
597.757

> <EXACT_MASS>
597.352634253

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.9447618294384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0^{3,7}.0^{9,13}]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
-0.18596237341428767

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2146240959962538

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5938761213618067

> <JCHEM_PKA_STRONGEST_BASIC>
8.559343448768544

> <JCHEM_POLAR_SURFACE_AREA>
127.50000000000001

> <JCHEM_REFRACTIVITY>
163.63520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0^{3,7}.0^{9,13}]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.686  13.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.156  11.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.143  10.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.660  11.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.613   9.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.600   8.130   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.117   8.393   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.070   6.684   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.057   5.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.527   4.056   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.009   3.792   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.514   2.874   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.050   2.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.624   1.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.441   0.561   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.113   0.777   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.100  -0.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.617  -0.141   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.604  -1.323   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.074  -2.769   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.061  -3.951   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.578  -3.687   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.557  -3.033   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.570  -1.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.026  -4.478   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.509  -4.742   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.522  -3.560   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.005  -3.824   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.475  -5.270   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.018  -2.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.522  -2.651   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.007  -1.190   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.233  -0.277   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.485  -1.174   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.955   0.393   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.527   0.811   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.137   1.380   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.574   5.765   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.561   4.583   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.104   7.211   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -0.904   9.048   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.435   7.602   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.891  10.230   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23   17                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   15   12                                                  
CONECT   38    9   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    5   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₇N₅O₆

Average Mass

597.7570 Da

Monoisotopic Mass

597.35263 Da

IUPAC Name

(2R)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0^{3,7}.0^{9,13}]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)[C@@H](N(C)C)C(O)=N[C@@H](C(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(OC)C(=C3)\C=C/N=C(O)[C@@H]3CCCN3C(=O)[C@@H]12

InChI Identifier

InChI=1S/C32H47N5O6/c1-8-20(4)27(35(5)6)30(39)34-26(19(2)3)31(40)37-17-14-25-28(37)32(41)36-16-9-10-23(36)29(38)33-15-13-21-18-22(43-25)11-12-24(21)42-7/h11-13,15,18-20,23,25-28H,8-10,14,16-17H2,1-7H3,(H,33,38)(H,34,39)/b15-13-/t20?,23-,25-,26-,27+,28-/m0/s1

InChI Key

WZTRZZDWKVELNU-BWQXAMASSA-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

Not Available

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
Isoleucine or derivatives
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Anisole
N-acylpyrrolidine
Phenol ether
Alkyl aryl ether
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Ether
Oxacycle
Amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organonitrogen compound
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	3.1	ALOGPS
logP	-0.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.64 m³·mol⁻¹	ChemAxon
Polarizability	63.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4438298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5273926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid (NP0157393)

MOL for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

3D MOL for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

3D SDF for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

3D-SDF for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

PDB for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

3D PDB for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

SMILES for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

INCHI for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

Structure for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)

3D Structure for NP0157393 ((2r)-2-(dimethylamino)-n-[(2s)-1-[(3s,7s,13s,16z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0³,⁷.0⁹,¹³]docosa-1(21),14,16,18(22),19-pentaen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanimidic acid)