NP-MRD: Showing NP-Card for n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid (NP0331004)

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Record Information

Version

2.0

Created at

2022-09-12 16:54:46 UTC

Updated at

2022-09-12 16:54:46 UTC

NP-MRD ID

NP0331004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid

Description

N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid is found in Scutia buxifolia. N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513082D          

 41 43  0  0  0  0            999 V2000
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 39 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004261513082D          

 41 43  0  0  0  0            999 V2000
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    6.1325   -5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -5.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -7.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -7.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -7.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -6.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -5.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -5.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -3.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -4.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -6.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -6.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -7.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -7.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058   -6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -5.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275   -7.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -6.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558   -3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -3.0871    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  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  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
 31 36  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 16 38  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(N(C)C)C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(O)C1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N4O5/c1-7-21(4)19-25(36(5)6)30(38)35-27-29(20(2)3)41-24-15-13-22(14-16-24)17-18-33-31(39)26(34-32(27)40)28(37)23-11-9-8-10-12-23/h8-18,20-21,25-29,37H,7,19H2,1-6H3,(H,33,39)(H,34,40)(H,35,38)

> <INCHI_KEY>
LXADJSSMLIATRP-UHFFFAOYSA-N

> <FORMULA>
C32H44N4O5

> <MOLECULAR_WEIGHT>
564.727

> <EXACT_MASS>
564.331170533

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.40846132121076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-4-methylhexanamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.7425009653333317

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.182996930708212

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.95678543861709

> <JCHEM_PKA_STRONGEST_BASIC>
7.800433962821523

> <JCHEM_POLAR_SURFACE_AREA>
120.00000000000001

> <JCHEM_REFRACTIVITY>
158.60209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-4-methylhexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.487  -4.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.487  -5.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.821  -6.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.821  -8.072   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.154  -5.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.488  -6.532   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.488  -8.072   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.843  -9.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.154  -8.842   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.822  -5.762   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.822  -4.222   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.156  -6.532   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.156  -8.072   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.686  -8.419   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.954  -9.364   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.447 -10.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.896 -11.039   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.160 -12.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.876 -13.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.458 -14.526   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.859 -14.641   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.481 -13.798   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.721 -12.367   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.226 -12.737   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.725 -10.769   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.417  -9.376   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.638  -8.416   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.976  -7.025   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.227 -10.415   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.784  -8.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.171 -11.536   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.613 -13.011   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.557 -14.132   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.059 -13.778   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.384 -12.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.672 -11.182   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.438 -13.612   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.224 -12.279   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.331  -7.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.864  -6.878   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.441  -5.763   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                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   13   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   19   38                                                       
CONECT   38   37   16                                                       
CONECT   39   14   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidate	Generator

Chemical Formula

C₃₂H₄₄N₄O₅

Average Mass

564.7270 Da

Monoisotopic Mass

564.33117 Da

IUPAC Name

2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-4-methylhexanamide

Traditional Name

2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-4-methylhexanamide

CAS Registry Number

Not Available

SMILES

CCC(C)CC(N(C)C)C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(O)C1=CC=CC=C1)C(C)C

InChI Identifier

InChI=1S/C32H44N4O5/c1-7-21(4)19-25(36(5)6)30(38)35-27-29(20(2)3)41-24-15-13-22(14-16-24)17-18-33-31(39)26(34-32(27)40)28(37)23-11-9-8-10-12-23/h8-18,20-21,25-29,37H,7,19H2,1-6H3,(H,33,39)(H,34,40)(H,35,38)

InChI Key

LXADJSSMLIATRP-UHFFFAOYSA-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
Scutia buxifolia	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
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboximidic acid
Carboximidic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Amine
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic alcohol
Alcohol
Organic nitrogen compound
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	3.47	ALOGPS
logP	3.74	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.96	ChemAxon
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.6 m³·mol⁻¹	ChemAxon
Polarizability	61.41 Å³	ChemAxon
Number of Rings	3	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid (NP0331004)

MOL for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

3D MOL for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

3D SDF for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

3D-SDF for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

PDB for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

3D PDB for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

SMILES for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

INCHI for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

Structure for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)

3D Structure for NP0331004 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-4-methylhexanimidic acid)