NP-MRD: Showing NP-Card for (2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one (NP0253992)

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Record Information

Version

1.0

Created at

2022-09-07 18:01:31 UTC

Updated at

2022-09-07 18:01:31 UTC

NP-MRD ID

NP0253992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

Description

Communesin-B belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole). It was first documented in 2006 (PMID: 16928057). Based on a literature review a significant number of articles have been published on Communesin-B (PMID: 19918940) (PMID: 30982204) (PMID: 31422662) (PMID: 21290436).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220012D          

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M  END

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M  END


  Mrv1652309072220012D          

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    4.4354    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753    1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 28 27  1  6  0  0  0
 19 28  1  0  0  0  0
 11 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  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38  8  1  1  0  0  0
 11 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C\C(=O)N1CC[C@]23[C@H]1N1CC[C@]22[C@H](NC4=CC=CC=C34)N(C)C3=CC=CC([C@H]1C1OC1(C)C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27?,28+,29+,31-,32-/m0/s1

> <INCHI_KEY>
XZFSMUXVAYCHFO-ZLLCTSSMSA-N

> <FORMULA>
C32H36N4O2

> <MOLECULAR_WEIGHT>
508.666

> <EXACT_MASS>
508.283826415

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.50570398837442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <JCHEM_LOGP>
4.728604865333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.410746824021864

> <JCHEM_PKA_STRONGEST_BASIC>
6.352076150913984

> <JCHEM_POLAR_SURFACE_AREA>
51.35

> <JCHEM_REFRACTIVITY>
153.08049999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      20.385   6.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.072   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.719   6.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.405   5.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.052   6.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.739   5.610   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.386   6.346   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      13.778   4.071   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.102   3.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.203   1.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.623   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.497   0.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.630   1.242   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.100   0.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.436  -0.721   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.302  -1.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.833  -1.303   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.332  -1.721   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      11.275  -0.580   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.193  -1.733   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.468  -3.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.790  -1.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.596  -2.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.527  -0.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.966   0.583   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.281   1.519   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.475   0.427   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.999   1.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.320   2.505   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.644   4.119   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.908   3.516   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.231   2.833   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.279   4.044   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.850   4.617   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.061   5.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.711   7.068   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.351   6.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.460   3.154   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   38                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28   38                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   19   11   29                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   35                                                       
CONECT   35   34   33   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   31    8   11                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆N₄O₂

Average Mass

508.6660 Da

Monoisotopic Mass

508.28383 Da

IUPAC Name

(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C(=O)N1CC[C@]23[C@H]1N1CC[C@]22[C@H](NC4=CC=CC=C34)N(C)C3=CC=CC([C@H]1C1OC1(C)C)=C23

InChI Identifier

InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27?,28+,29+,31-,32-/m0/s1

InChI Key

XZFSMUXVAYCHFO-ZLLCTSSMSA-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 alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Alpha carbolines

Alternative Parents

Substituents

Alpha-carboline
Benzazepine
Aminoquinoline
Diazanaphthalene
Naphthyridine
Tetrahydroquinoline
Dialkylarylamine
N-acylpyrrolidine
Secondary aliphatic/aromatic amine
Azepine
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Secondary amine
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	4.73	ChemAxon
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	6.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	153.08 m³·mol⁻¹	ChemAxon
Polarizability	56.51 Å³	ChemAxon
Number of Rings	8	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

Not Available

Chemspider ID

74095766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133556270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kerzaon I, Pouchus YF, Monteau F, Le Bizec B, Nourrisson MR, Biard JF, Grovel O: Structural investigation and elucidation of new communesins from a marine-derived Penicillium expansum Link by liquid chromatography/electrospray ionization mass spectrometry. Rapid Commun Mass Spectrom. 2009 Dec;23(24):3928-38. doi: 10.1002/rcm.4330. [PubMed:19918940 ]
Kozlovsky AG, Kochkina GA, Zhelifonova VP, Antipova capital TE, CyrillicV, Ivanushkina NE, Ozerskaya SM: Secondary metabolites of the genus Penicillium from undisturbed and anthropogenically altered Antarctic habitats. Folia Microbiol (Praha). 2020 Feb;65(1):95-102. doi: 10.1007/s12223-019-00708-0. Epub 2019 Apr 13. [PubMed:30982204 ]
Pompeo MM, Cheah JH, Movassaghi M: Total Synthesis and Anti-Cancer Activity of All Known Communesin Alkaloids and Related Derivatives. J Am Chem Soc. 2019 Sep 11;141(36):14411-14420. doi: 10.1021/jacs.9b07397. Epub 2019 Aug 30. [PubMed:31422662 ]
Trost BM, Zhang Y: Molybdenum-catalyzed asymmetric allylic alkylation of 3-alkyloxindoles: reaction development and applications. Chemistry. 2011 Mar 1;17(10):2916-22. doi: 10.1002/chem.201002569. Epub 2011 Feb 2. [PubMed:21290436 ]
Crawley SL, Funk RL: Generation of aza-ortho-xylylenes via ring opening of 2-(2-acylaminophenyl)aziridines: application in the construction of the communesin ring system. Org Lett. 2006 Aug 31;8(18):3995-8. doi: 10.1021/ol061461d. [PubMed:16928057 ]
LOTUS database [Link]

Showing NP-Card for (2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one (NP0253992)

MOL for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

3D MOL for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

3D SDF for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

3D-SDF for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

PDB for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

3D PDB for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

SMILES for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

INCHI for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

Structure for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)

3D Structure for NP0253992 ((2e,4e)-1-[(2s,6r,14r,22r,25s)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one)