NP-MRD: Showing NP-Card for (3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one (NP0258303)

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Record Information

Version

2.0

Created at

2022-09-07 23:41:38 UTC

Updated at

2022-09-07 23:41:38 UTC

NP-MRD ID

NP0258303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one

Description

Astin B belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one is found in Aster tataricus. (3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one was first documented in 2008 (PMID: 18558744). Based on a literature review a small amount of articles have been published on astin B (PMID: 25219577) (PMID: 25491750).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201412D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082201412D          

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    4.0227   -2.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2165   -2.5779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8844   -3.3331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8007   -1.8653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9799   -1.7828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -1.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269   -1.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  6  0  0  0
 37 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0258303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1N=C(O)C[C@@H](N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C1=O)[C@H](C)O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33Cl2N5O7/c1-3-15-25(39)32-10-14(26)19(27)21(32)24(38)31-20(12(2)34)23(37)30-17(11-33)22(36)29-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)/t12-,14+,15-,16+,17-,19+,20-,21-/m0/s1

> <INCHI_KEY>
DQILVZOWLYBPKT-FKOMMSEQSA-N

> <FORMULA>
C25H33Cl2N5O7

> <MOLECULAR_WEIGHT>
586.47

> <EXACT_MASS>
585.1757038

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.86023181001293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,13S,17R,18S,18aR)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3H,6H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one

> <JCHEM_LOGP>
-2.6588904881396065

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.171307068783512

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.681845271323781

> <JCHEM_PKA_STRONGEST_BASIC>
15.417623531727221

> <JCHEM_POLAR_SURFACE_AREA>
191.13000000000002

> <JCHEM_REFRACTIVITY>
141.29840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,13S,17R,18S,18aR)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.125   1.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.971   0.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.221  -0.788   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.625  -0.155   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.875  -1.054   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.721  -2.586   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.279  -0.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.529  -1.321   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.933  -0.688   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.087   0.844   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.491   1.477   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.741   0.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.587  -0.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.183  -1.588   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.375  -2.853   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.971  -3.486   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.431  -3.493   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.817  -5.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.067  -5.918   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.471  -5.285   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      11.413  -5.651   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.259  -7.183   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.509  -8.083   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.855  -7.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.701  -9.348   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.297  -9.981   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.951 -10.248   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       8.605  -6.917   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.759  -5.384   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.355  -6.017   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.509  -4.485   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.004  -4.812   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       5.384  -6.222   0.000  0.00  0.00          Cl+0
HETATM   34  C   UNK     0       5.228  -3.482   0.000  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       3.696  -3.328   0.000  0.00  0.00          Cl+0
HETATM   36  C   UNK     0       6.253  -2.333   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.663  -2.953   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.067  -2.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.317  -3.219   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31   38                                                  
CONECT   38   37    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₃Cl₂N₅O₇

Average Mass

586.4700 Da

Monoisotopic Mass

585.17570 Da

IUPAC Name

(3S,6S,9R,13S,17R,18S,18aR)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3H,6H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one

Traditional Name

(3S,6S,9R,13S,17R,18S,18aR)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one

CAS Registry Number

Not Available

SMILES

CC[C@@H]1N=C(O)C[C@@H](N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C1=O)[C@H](C)O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H33Cl2N5O7/c1-3-15-25(39)32-10-14(26)19(27)21(32)24(38)31-20(12(2)34)23(37)30-17(11-33)22(36)29-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)/t12-,14+,15-,16+,17-,19+,20-,21-/m0/s1

InChI Key

DQILVZOWLYBPKT-FKOMMSEQSA-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
Aster tataricus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Nitrogen mustard
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organohalogen compound
Primary alcohol
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organochloride
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	-2.7	ChemAxon
pKa (Strongest Acidic)	-7.7	ChemAxon
pKa (Strongest Basic)	15.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.3 m³·mol⁻¹	ChemAxon
Polarizability	56.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

C00038528

Chemspider ID

95600791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15233656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mizutani K, Hirasawa Y, Sugita-Konishi Y, Mochizuki N, Morita H: Structural and conformational analysis of hydroxycyclochlorotine and cyclochlorotine, chlorinated cyclic peptides from Penicillium islandicum. J Nat Prod. 2008 Jul;71(7):1297-300. doi: 10.1021/np800150m. Epub 2008 Jun 18. [PubMed:18558744 ]
Wang L, Li MD, Cao PP, Zhang CF, Huang F, Xu XH, Liu BL, Zhang M: Astin B, a cyclic pentapeptide from Aster tataricus, induces apoptosis and autophagy in human hepatic L-02 cells. Chem Biol Interact. 2014 Nov 5;223:1-9. doi: 10.1016/j.cbi.2014.09.003. Epub 2014 Sep 16. [PubMed:25219577 ]
Zhao DX, Hu BQ, Zhang M, Zhang CF, Xu XH: Simultaneous separation and determination of phenolic acids, pentapeptides, and triterpenoid saponins in the root of Aster tataricus by high-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry. J Sep Sci. 2015 Feb;38(4):571-5. doi: 10.1002/jssc.201401008. Epub 2015 Jan 10. [PubMed:25491750 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one (NP0258303)

MOL for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

3D MOL for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

3D SDF for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

3D-SDF for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

PDB for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

3D PDB for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

SMILES for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

INCHI for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

Structure for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)

3D Structure for NP0258303 ((3s,6s,9r,13s,17r,18s,18ar)-17,18-dichloro-13-ethyl-1,4,7,11-tetrahydroxy-3-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-9-phenyl-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one)