NP-MRD: Showing NP-Card for (2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid (NP0219727)

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Record Information

Version

2.0

Created at

2022-09-05 20:49:27 UTC

Updated at

2022-09-05 20:49:27 UTC

NP-MRD ID

NP0219727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid

Description

(2S,3S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7R,11R)-5,8,11-trihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid is found in Discaria americana. Based on a literature review very few articles have been published on (2S,3S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7R,11R)-5,8,11-trihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222492D          

 37 38  0  0  1  0            999 V2000
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  5 35  1  6  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052222492D          

 37 38  0  0  1  0            999 V2000
   -2.0842   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8147   -8.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -8.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7599   -9.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -8.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -8.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -7.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -6.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -6.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -7.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468   -5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -5.2126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6550   -4.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788   -4.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -2.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -2.9221    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  1  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  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  5 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N(C)C)C(O)=N[C@H]1[C@@H](OC2=CC=C(C=C2)[C@@H](O)CN=C(O)[C@@H](CC(C)C)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N4O5/c1-9-18(6)24(32(7)8)28(36)31-23-25(17(4)5)37-20-12-10-19(11-13-20)22(33)15-29-26(34)21(14-16(2)3)30-27(23)35/h10-13,16-18,21-25,33H,9,14-15H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)/t18-,21+,22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
OWDHNXMNGADUCP-XDYAYZMVSA-N

> <FORMULA>
C28H46N4O5

> <MOLECULAR_WEIGHT>
518.699

> <EXACT_MASS>
518.346820597

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.45731132837236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7R,11R)-5,8,11-trihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid

> <JCHEM_LOGP>
-2.6628975157655783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-6.058922924740815

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.675265640818942

> <JCHEM_PKA_STRONGEST_BASIC>
15.702604775547696

> <JCHEM_POLAR_SURFACE_AREA>
130.47000000000003

> <JCHEM_REFRACTIVITY>
144.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7R,11R)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.890  -2.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.557  -3.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.557  -4.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.890  -5.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.223  -5.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.223  -6.995   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.111  -7.765   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.557  -7.765   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.557  -9.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.993  -9.731   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.239  -8.389   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.167 -10.830   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.707 -12.288   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.234 -12.083   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.820 -10.659   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.879  -9.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.346 -10.454   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.570 -13.835   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.037 -14.305   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.219 -15.176   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.521 -16.053   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.078 -16.329   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.285 -17.855   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.540 -15.631   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.071 -15.256   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.503 -13.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.531 -12.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.051 -12.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.573 -14.410   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.127 -10.974   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.116  -9.730   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.956  -8.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.259  -7.067   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.494  -8.522   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.111  -4.685   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.111  -3.145   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.444  -5.455   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   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30    9   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    5   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-2-(Dimethylamino)-3-methyl-N-[(3S,4S,7R,11R)-5,8,11-trihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidate	Generator

Chemical Formula

C₂₈H₄₆N₄O₅

Average Mass

518.6990 Da

Monoisotopic Mass

518.34682 Da

IUPAC Name

(2S,3S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7R,11R)-5,8,11-trihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid

Traditional Name

(2S,3S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7R,11R)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C)C(O)=N[C@H]1[C@@H](OC2=CC=C(C=C2)[C@@H](O)CN=C(O)[C@@H](CC(C)C)N=C1O)C(C)C

InChI Identifier

InChI=1S/C28H46N4O5/c1-9-18(6)24(32(7)8)28(36)31-23-25(17(4)5)37-20-12-10-19(11-13-20)22(33)15-29-26(34)21(14-16(2)3)30-27(23)35/h10-13,16-18,21-25,33H,9,14-15H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)/t18-,21+,22-,23-,24-,25-/m0/s1

InChI Key

OWDHNXMNGADUCP-XDYAYZMVSA-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
Discaria americana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alkyl aryl ether
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Polyol
Ether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Amine
Organopnictogen 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	-2.7	ChemAxon
pKa (Strongest Acidic)	-8.7	ChemAxon
pKa (Strongest Basic)	15.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.45 m³·mol⁻¹	ChemAxon
Polarizability	57.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162917913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid (NP0219727)

MOL for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

3D MOL for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

3D SDF for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

3D-SDF for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

PDB for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

3D PDB for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

SMILES for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

INCHI for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

Structure for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)

3D Structure for NP0219727 ((2s,3s)-2-(dimethylamino)-3-methyl-n-[(3s,4s,7r,11r)-5,8,11-trihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,12,15-pentaen-4-yl]pentanimidic acid)