NP-MRD: Showing NP-Card for 3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid (NP0162641)

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Record Information

Version

2.0

Created at

2022-09-02 21:04:58 UTC

Updated at

2022-09-02 21:04:58 UTC

NP-MRD ID

NP0162641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid

Description

Pyropheophorbide a belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Pyropheophorbide a is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid is found in Isatis tinctoria. 3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid was first documented in 2022 (PMID: 35977115). Based on a literature review very few articles have been published on Pyropheophorbide a (PMID: 35758904).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223052D          

 40 45  0  0  0  0            999 V2000
   10.2918   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022223052D          

 40 45  0  0  0  0            999 V2000
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    7.8974    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955    2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    3.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    4.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    3.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357   -4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  6  1  4  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
 14 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O)C\C(=C4\NC(=CC5=NC(=C2)C(C=C)=C5C)C(C)C4CCC(O)=O)C3=N1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)/b25-12?,27-13?,28-14?,32-22-

> <INCHI_KEY>
FDKRLXBXYZKWRZ-UVVYPKDDSA-N

> <FORMULA>
C33H34N4O3

> <MOLECULAR_WEIGHT>
534.66

> <EXACT_MASS>
534.263090971

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.532335797628186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
-1.8713043899587605

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.090134970333318

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2494744418414863

> <JCHEM_PKA_STRONGEST_BASIC>
12.565152794493843

> <JCHEM_POLAR_SURFACE_AREA>
106.64

> <JCHEM_REFRACTIVITY>
166.33020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic 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      19.211  -3.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.067  -1.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.667  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.363   0.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.406   1.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.833   0.842   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      15.192  -0.558   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.325  -1.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.843  -3.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.757  -4.635   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.357  -3.993   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.314  -5.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.371  -4.645   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.280  -3.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.814  -3.086   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.570  -3.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.811  -1.546   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.903  -0.302   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.363  -0.306   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.805   0.946   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.271   0.473   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.356   1.919   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.756   1.277   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.799   2.411   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.742   1.929   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.043   3.752   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.685   5.152   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.534   3.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.400   4.491   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.737   5.994   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.603   7.037   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.940   8.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.134   6.577   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.274  -1.067   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      10.182  -2.310   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.070  -6.468   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.428  -7.868   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.320  -9.124   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.580  -6.164   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.713  -7.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   34                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24    6                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21   17   35                                                  
CONECT   35   34   14                                                       
CONECT   36   12   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   10   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1,.1,.1,.0,]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoate	HMDB

Chemical Formula

C₃₃H₃₄N₄O₃

Average Mass

534.6600 Da

Monoisotopic Mass

534.26309 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O)C\C(=C4\NC(=CC5=NC(=C2)C(C=C)=C5C)C(C)C4CCC(O)=O)C3=N1

InChI Identifier

InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)/b25-12?,27-13?,28-14?,32-22-

InChI Key

FDKRLXBXYZKWRZ-UVVYPKDDSA-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
Isatis tinctoria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Delta amino acid or derivatives
Pyrrolidine
Amino acid
Ketimine
Amino acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Monocarboxylic acid or derivatives
Enol
Enamine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

HMDB0256993

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

Zhang S, Sun X, Wang Z, Sun J, He Z, Sun B, Luo C: Molecularly Self-Engineered Nanoamplifier for Boosting Photodynamic Therapy via Cascade Oxygen Elevation and Lipid ROS Accumulation. ACS Appl Mater Interfaces. 2022 Aug 31;14(34):38497-38505. doi: 10.1021/acsami.2c09209. Epub 2022 Aug 17. [PubMed:35977115 ]
Hou L, Zhang Y, Huang Y, Fang Z, Sang G, Chen T, Ma Z, Yang F: Coupling Chlorin-Based Photosensitizers and Histone Deacetylase Inhibitors for Photodynamic Chemotherapy. Mol Pharm. 2022 Aug 1;19(8):2807-2817. doi: 10.1021/acs.molpharmaceut.2c00170. Epub 2022 Jun 27. [PubMed:35758904 ]
LOTUS database [Link]

Showing NP-Card for 3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid (NP0162641)

MOL for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

3D MOL for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

3D SDF for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

3D-SDF for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

PDB for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

3D PDB for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

SMILES for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

INCHI for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

Structure for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)

3D Structure for NP0162641 (3-{16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl}propanoic acid)