NP-MRD: Showing NP-Card for (3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 (NP0198495)

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Record Information

Version

2.0

Created at

2022-09-04 16:57:35 UTC

Updated at

2022-09-04 16:57:36 UTC

NP-MRD ID

NP0198495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 C 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. (3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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. (3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 2018 (PMID: 30566866). Based on a literature review a small amount of articles have been published on Astin C (PMID: 34615362) (PMID: 32512189) (PMID: 31811021) (PMID: 31161690).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218572D          

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  Mrv1652309042218572D          

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    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  1  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  0  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
 15  8  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  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  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  1  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0198495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1N=C(O)[C@H]2[C@@H](Cl)[C@@H](Cl)CN2C(=O)[C@@H](CC)N=C(O)CC(N=C(O)[C@@H](CO)N=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33Cl2N5O6/c1-3-15-22(35)31-18(12-33)23(36)30-17(13-8-6-5-7-9-13)10-19(34)28-16(4-2)25(38)32-11-14(26)20(27)21(32)24(37)29-15/h5-9,14-18,20-21,33H,3-4,10-12H2,1-2H3,(H,28,34)(H,29,37)(H,30,36)(H,31,35)/t14-,15+,16+,17?,18+,20-,21+/m0/s1

> <INCHI_KEY>
YWGAKIGNXGAAQR-ZQWDDLIFSA-N

> <FORMULA>
C25H33Cl2N5O6

> <MOLECULAR_WEIGHT>
570.47

> <EXACT_MASS>
569.1807892

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.934875611143056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,13R,17S,18R,18aS)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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>
-1.9603944552800132

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.4428639492298503

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.33927670576253

> <JCHEM_PKA_STRONGEST_BASIC>
15.417623531835597

> <JCHEM_POLAR_SURFACE_AREA>
170.9

> <JCHEM_REFRACTIVITY>
139.8599

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,13R,17S,18R,18aS)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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  N   UNK     0       8.605  -6.917   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.759  -5.384   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.355  -6.017   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.509  -4.485   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.004  -4.812   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0       5.384  -6.222   0.000  0.00  0.00          Cl+0
HETATM   33  C   UNK     0       5.228  -3.482   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0       3.696  -3.328   0.000  0.00  0.00          Cl+0
HETATM   35  C   UNK     0       6.253  -2.333   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.663  -2.953   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.067  -2.320   0.000  0.00  0.00           C+0
HETATM   38  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   37                                                  
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   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36    3   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₃Cl₂N₅O₆

Average Mass

570.4700 Da

Monoisotopic Mass

569.18079 Da

IUPAC Name

(3R,6R,13R,17S,18R,18aS)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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

(3R,6R,13R,17S,18R,18aS)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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@H]2[C@@H](Cl)[C@@H](Cl)CN2C(=O)[C@@H](CC)N=C(O)CC(N=C(O)[C@@H](CO)N=C1O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H33Cl2N5O6/c1-3-15-22(35)31-18(12-33)23(36)30-17(13-8-6-5-7-9-13)10-19(34)28-16(4-2)25(38)32-11-14(26)20(27)21(32)24(37)29-15/h5-9,14-18,20-21,33H,3-4,10-12H2,1-2H3,(H,28,34)(H,29,37)(H,30,36)(H,31,35)/t14-,15+,16+,17?,18+,20-,21+/m0/s1

InChI Key

YWGAKIGNXGAAQR-ZQWDDLIFSA-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-amino acid or derivatives
Nitrogen mustard
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
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	ChemAxon
pKa (Strongest Acidic)	-8.3	ChemAxon
pKa (Strongest Basic)	15.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.86 m³·mol⁻¹	ChemAxon
Polarizability	55.93 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055072

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

137796970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jahn L, Storm-Johannsen L, Seidler D, Noack J, Gao W, Schafhauser T, Wohlleben W, van Berkel WJH, Jacques P, Kar T, Piechulla B, Ludwig-Muller J: The Endophytic Fungus Cyanodermella asteris Influences Growth of the Nonnatural Host Plant Arabidopsis thaliana. Mol Plant Microbe Interact. 2022 Jan;35(1):49-63. doi: 10.1094/MPMI-03-21-0072-R. Epub 2021 Dec 17. [PubMed:34615362 ]
Gong Y, Li G, Tao J, Wu NN, Kandadi MR, Bi Y, Wang S, Pei Z, Ren J: Double knockout of Akt2 and AMPK accentuates high fat diet-induced cardiac anomalies through a cGAS-STING-mediated mechanism. Biochim Biophys Acta Mol Basis Dis. 2020 Oct 1;1866(10):165855. doi: 10.1016/j.bbadis.2020.165855. Epub 2020 Jun 5. [PubMed:32512189 ]
Schafhauser T, Jahn L, Kirchner N, Kulik A, Flor L, Lang A, Caradec T, Fewer DP, Sivonen K, van Berkel WJH, Jacques P, Weber T, Gross H, van Pee KH, Wohlleben W, Ludwig-Muller J: Antitumor astins originate from the fungal endophyte Cyanodermella asteris living within the medicinal plant Aster tataricus. Proc Natl Acad Sci U S A. 2019 Dec 26;116(52):26909-26917. doi: 10.1073/pnas.1910527116. Epub 2019 Dec 6. [PubMed:31811021 ]
Vassaux A, Tarayre C, Arguelles-Arias A, Compere P, Delvigne F, Fickers P, Jahn L, Lang A, Leclere V, Ludwig-Muller J, Ongena M, Schafhauser T, Telek S, Theatre A, van Berkel WJH, Vandenbol M, van Pee KH, Willems L, Wohlleben W, Jacques P: Astin C Production by the Endophytic Fungus Cyanodermella asteris in Planktonic and Immobilized Culture Conditions. Biotechnol J. 2019 Aug;14(8):e1800624. doi: 10.1002/biot.201800624. Epub 2019 Jul 5. [PubMed:31161690 ]
Li S, Hong Z, Wang Z, Li F, Mei J, Huang L, Lou X, Zhao S, Song L, Chen W, Wang Q, Liu H, Cai Y, Yu H, Xu H, Zeng G, Wang Q, Zhu J, Liu X, Tan N, Wang C: The Cyclopeptide Astin C Specifically Inhibits the Innate Immune CDN Sensor STING. Cell Rep. 2018 Dec 18;25(12):3405-3421.e7. doi: 10.1016/j.celrep.2018.11.097. [PubMed:30566866 ]
LOTUS database [Link]

Showing NP-Card for (3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 (NP0198495)

MOL for NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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 NP0198495 ((3r,6r,13r,17s,18r,18as)-17,18-dichloro-3,13-diethyl-1,4,7,11-tetrahydroxy-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)