NP-MRD: Showing NP-Card for (2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one (NP0235362)

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Record Information

Version

2.0

Created at

2022-09-06 17:56:43 UTC

Updated at

2022-09-06 17:56:43 UTC

NP-MRD ID

NP0235362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one

Description

(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11,16-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one is found in Paliurus ramosissimus. Based on a literature review very few articles have been published on (2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11,16-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]Nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219562D          

 39 42  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309062219562D          

 39 42  0  0  1  0            999 V2000
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    7.3067    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    0.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    2.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    4.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    4.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    5.1358    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  1  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 18 23  1  0  0  0  0
 16 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C)OC2=CC=C(\C=C/N=C1O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H38N4O5/c1-5-19(2)26-28(36)31-15-13-21-11-12-22(18-24(21)35)39-25-14-16-34(27(25)29(37)32-26)30(38)23(33(3)4)17-20-9-7-6-8-10-20/h6-13,15,18-19,23,25-27,35H,5,14,16-17H2,1-4H3,(H,31,36)(H,32,37)/b15-13-/t19-,23+,25+,26+,27+/m1/s1

> <INCHI_KEY>
QKRCTKQLNFTDDO-LCEMBLBOSA-N

> <FORMULA>
C30H38N4O5

> <MOLECULAR_WEIGHT>
534.657

> <EXACT_MASS>
534.28422034

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.84282171803361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one

> <JCHEM_LOGP>
-0.8894691674924432

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.802714270377739

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.338511938486267

> <JCHEM_PKA_STRONGEST_BASIC>
15.00591285182644

> <JCHEM_POLAR_SURFACE_AREA>
118.19000000000001

> <JCHEM_REFRACTIVITY>
149.7898

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.493  11.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.724  10.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.495   8.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.035   8.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.725   7.586   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.861   6.524   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.431   5.078   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.953   5.314   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.325   3.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.568   2.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.610   1.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.011   1.691   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      11.834   3.221   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.968   4.263   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.633   5.766   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.438   3.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.572   4.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.041   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.175   5.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.644   4.964   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.980   3.461   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.846   2.419   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.376   2.880   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      14.773   2.299   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      16.242   1.838   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.639   1.257   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.285   1.216   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.665   1.186   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.128   0.835   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.076   1.971   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.395   3.506   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.902   3.801   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.355   5.274   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.984   2.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.055   5.087   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.404   6.652   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.607   7.731   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.196   8.049   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.271   9.587   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   28                                                       
CONECT   35   31   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    5   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈N₄O₅

Average Mass

534.6570 Da

Monoisotopic Mass

534.28422 Da

IUPAC Name

(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one

Traditional Name

(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C)OC2=CC=C(\C=C/N=C1O)C(O)=C2

InChI Identifier

InChI=1S/C30H38N4O5/c1-5-19(2)26-28(36)31-15-13-21-11-12-22(18-24(21)35)39-25-14-16-34(27(25)29(37)32-26)30(38)23(33(3)4)17-20-9-7-6-8-10-20/h6-13,15,18-19,23,25-27,35H,5,14,16-17H2,1-4H3,(H,31,36)(H,32,37)/b15-13-/t19-,23+,25+,26+,27+/m1/s1

InChI Key

QKRCTKQLNFTDDO-LCEMBLBOSA-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
Paliurus ramosissimus	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
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Propargyl-type 1,3-dipolar organic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Ether
Amine
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic nitrogen 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	-0.89	ChemAxon
pKa (Strongest Acidic)	-8.3	ChemAxon
pKa (Strongest Basic)	15.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	149.79 m³·mol⁻¹	ChemAxon
Polarizability	55.84 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

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

163186710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one (NP0235362)

MOL for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

3D MOL for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

3D SDF for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

3D-SDF for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

PDB for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

3D PDB for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

SMILES for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

INCHI for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

Structure for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)

3D Structure for NP0235362 ((2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11,19-trihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-2-(dimethylamino)-3-phenylpropan-1-one)