NP-MRD: Showing NP-Card for 4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide (NP0156114)

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Record Information

Version

2.0

Created at

2022-09-02 13:17:00 UTC

Updated at

2022-09-02 13:17:00 UTC

NP-MRD ID

NP0156114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide

Description

Massadine belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. 4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide was first documented in 2017 (PMID: 28212701). Based on a literature review a small amount of articles have been published on massadine (PMID: 32599876) (PMID: 30192150) (PMID: 29897770) (PMID: 27933858).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215172D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022215172D          

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   -2.7662   -2.9477    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -3.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5033   -1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  4 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  1  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](CNC(=O)C2=CC(Br)=C(Br)N2)[C@@H](CNC(=O)C2=CC(Br)=C(Br)N2)[C@@H]2[C@]3(O)NC(=N)N[C@@H]3O[C@@H]3NC(=N)N[C@]123

> <INCHI_IDENTIFIER>
InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11+,12+,17+,18-,21+,22-/m1/s1

> <INCHI_KEY>
MJHZRZBAUGHJOJ-RVJSRHHYSA-N

> <FORMULA>
C22H24Br4N10O5

> <MOLECULAR_WEIGHT>
828.115

> <EXACT_MASS>
823.866466

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
64.78259744445292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dibromo-N-{[(1S,2S,3S,4R,5S,6R,10R,12S)-3-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadecan-4-yl]methyl}-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
-0.8239333979216712

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.595252187841227

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.692129064201348

> <JCHEM_PKA_STRONGEST_BASIC>
13.494826318300069

> <JCHEM_POLAR_SURFACE_AREA>
235.29

> <JCHEM_REFRACTIVITY>
177.6361

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dibromo-N-{[(1S,2S,3S,4R,5S,6R,10R,12S)-3-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadecan-4-yl]methyl}-1H-pyrrole-2-carboxamide

> <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  N   UNK     0      -0.320  -1.303   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.924   0.237   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.722  -0.057   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.627  -1.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.167  -1.303   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       7.722  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.419  -3.604   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.604  -4.349   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.634  -5.494   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.141  -5.173   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.171  -6.318   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.695  -7.783   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.677  -5.998   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.304  -4.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.835  -4.752   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0      12.866  -3.607   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0      12.155  -6.258   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0      13.562  -6.885   0.000  0.00  0.00          Br+0
HETATM   25  N   UNK     0      10.822  -7.028   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.072  -4.510   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.302  -5.844   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.762  -5.844   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.008  -7.178   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.762  -8.511   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.548  -7.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.453  -8.423   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.918  -7.948   0.000  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -5.164  -8.853   0.000  0.00  0.00          Br+0
HETATM   35  C   UNK     0      -3.918  -6.408   0.000  0.00  0.00           C+0
HETATM   36 Br   UNK     0      -5.164  -5.502   0.000  0.00  0.00          Br+0
HETATM   37  N   UNK     0      -2.453  -5.932   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.446  -3.103   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.939  -2.783   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   40                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   14   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   31                                                       
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    4   13   41                                             
CONECT   41   40    2                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄Br₄N₁₀O₅

Average Mass

828.1150 Da

Monoisotopic Mass

823.86647 Da

IUPAC Name

4,5-dibromo-N-{[(1S,2S,3S,4R,5S,6R,10R,12S)-3-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadecan-4-yl]methyl}-1H-pyrrole-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](CNC(=O)C2=CC(Br)=C(Br)N2)[C@@H](CNC(=O)C2=CC(Br)=C(Br)N2)[C@@H]2[C@]3(O)NC(=N)N[C@@H]3O[C@@H]3NC(=N)N[C@]123

InChI Identifier

InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11+,12+,17+,18-,21+,22-/m1/s1

InChI Key

MJHZRZBAUGHJOJ-RVJSRHHYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Aromatic monoterpenoid
11-noriridane monoterpenoid
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Aryl bromide
Aryl halide
Oxane
Substituted pyrrole
Cyclic alcohol
2-imidazoline
Heteroaromatic compound
Pyrrole
Carboxamide group
Guanidine
Secondary alcohol
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Alkanolamine
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organohalogen compound
Organic oxide
Organobromide
Alcohol
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organobromine compound (CHEBI:73199 )
guanidines (CHEBI:73199 )
alkaloid (CHEBI:73199 )
pyrrolecarboxamide (CHEBI:73199 )

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	1.31	ALOGPS
logP	-0.82	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	13.49	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	235.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.64 m³·mol⁻¹	ChemAxon
Polarizability	64.78 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

9128429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10953212

PDB ID

Not Available

ChEBI ID

73199

Good Scents ID

Not Available

References

General References

Lindel T: Chemistry and Biology of the Pyrrole-Imidazole Alkaloids. Alkaloids Chem Biol. 2017;77:117-219. doi: 10.1016/bs.alkal.2016.12.001. Epub 2017 Jan 20. [PubMed:28212701 ]
Kock M, Reggelin M, Immel S: The Advanced Floating Chirality Distance Geometry Approach-How Anisotropic NMR Parameters Can Support the Determination of the Relative Configuration of Natural Products. Mar Drugs. 2020 Jun 24;18(6):330. doi: 10.3390/md18060330. [PubMed:32599876 ]
Ray A, Yousufuddin M, Gout D, Lovely CJ: Intramolecular Diels-Alder Reaction of a Silyl-Substituted Vinylimidazole en Route to the Fully Substituted Cyclopentane Core of Oroidin Dimers. Org Lett. 2018 Sep 21;20(18):5964-5968. doi: 10.1021/acs.orglett.8b02675. Epub 2018 Sep 7. [PubMed:30192150 ]
Cannon JS: A Nitrone Dipolar Cycloaddition Strategy toward an Enantioselective Synthesis of Massadine. Org Lett. 2018 Jul 6;20(13):3883-3887. doi: 10.1021/acs.orglett.8b01464. Epub 2018 Jun 13. [PubMed:29897770 ]
Ma Z, You L, Chen C: Stereocontrolled Formation of a [4.4]Heterospiro Ring System with Unexpected Inversion of Configuration at the Spirocenter. J Org Chem. 2017 Jan 6;82(1):731-736. doi: 10.1021/acs.joc.6b02266. Epub 2016 Dec 20. [PubMed:27933858 ]
LOTUS database [Link]

Showing NP-Card for 4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide (NP0156114)

MOL for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

3D MOL for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

3D SDF for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

3D-SDF for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

PDB for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

3D PDB for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

SMILES for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

INCHI for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

Structure for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)

3D Structure for NP0156114 (4,5-dibromo-n-{[(1s,2s,3s,4r,5s,6r,10r,12s)-3-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-2,6-dihydroxy-8,14-diimino-11-oxa-7,9,13,15-tetraazatetracyclo[10.3.0.0¹,⁵.0⁶,¹⁰]pentadecan-4-yl]methyl}-1h-pyrrole-2-carboxamide)