NP-MRD: Showing NP-Card for (e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid (NP0163748)

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Record Information

Version

2.0

Created at

2022-09-02 22:28:17 UTC

Updated at

2022-09-02 22:28:17 UTC

NP-MRD ID

NP0163748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid

Description

Crocacin D belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. (e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid is found in Chondromyces crocatus. (e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid was first documented in 2005 (PMID: 15760209). Based on a literature review a small amount of articles have been published on Crocacin D (PMID: 25638500) (PMID: 18996700).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200282D          

 39 39  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309032200282D          

 39 39  0  0  1  0            999 V2000
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    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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
 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](\C=C\C1=CC=CC=C1)[C@@H](C)[C@@H](OC)[C@@H](C)\C=C\C(\C)=C\C(\O)=N/C=C\CCCC(O)=NCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-10,12-14,16-21,24-25,27,31H,8,11,15,22H2,1-6H3,(H,32,35)(H,33,34)/b17-16+,19-18+,20-12-,23-21+/t24-,25+,27-,31-/m0/s1

> <INCHI_KEY>
YIOSSWUAQNGRSJ-NRHCNNMKSA-N

> <FORMULA>
C31H44N2O6

> <MOLECULAR_WEIGHT>
540.701

> <EXACT_MASS>
540.319937145

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.69407109611988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E,2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-N-[(1Z)-5-[(2-methoxy-2-oxoethyl)-C-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.350993218473053

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.803926180298497

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.974062607280634

> <JCHEM_PKA_STRONGEST_BASIC>
7.156096258947906

> <JCHEM_POLAR_SURFACE_AREA>
109.94000000000001

> <JCHEM_REFRACTIVITY>
158.08389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E,2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-N-[(1Z)-5-[(2-methoxy-2-oxoethyl)-C-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.337 -21.560   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.336 -20.790   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002 -23.100   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.667 -16.940   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   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   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   29   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄N₂O₆

Average Mass

540.7010 Da

Monoisotopic Mass

540.31994 Da

IUPAC Name

(E,2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-N-[(1Z)-5-[(2-methoxy-2-oxoethyl)-C-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid

Traditional Name

(E,2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-N-[(1Z)-5-[(2-methoxy-2-oxoethyl)-C-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H](\C=C\C1=CC=CC=C1)[C@@H](C)[C@@H](OC)[C@@H](C)\C=C\C(\C)=C\C(\O)=N/C=C\CCCC(O)=NCC(=O)OC

InChI Identifier

InChI=1S/C31H44N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-10,12-14,16-21,24-25,27,31H,8,11,15,22H2,1-6H3,(H,32,35)(H,33,34)/b17-16+,19-18+,20-12-,23-21+/t24-,25+,27-,31-/m0/s1

InChI Key

YIOSSWUAQNGRSJ-NRHCNNMKSA-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
Chondromyces crocatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Styrene
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.11	ALOGPS
logP	4.35	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.97	ChemAxon
pKa (Strongest Basic)	7.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.94 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	158.08 m³·mol⁻¹	ChemAxon
Polarizability	60.69 Å³	ChemAxon
Number of Rings	1	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

Not Available

Chemspider ID

8705893

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10530498

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pasqua AE, Ferrari FD, Crawford JJ, Whittingham WG, Marquez R: Synthesis of (+)-crocacin D and simplified bioactive analogues. Bioorg Med Chem. 2015 Mar 1;23(5):1062-8. doi: 10.1016/j.bmc.2015.01.008. Epub 2015 Jan 10. [PubMed:25638500 ]
Crowley PJ, Berry EA, Cromartie T, Daldal F, Godfrey CR, Lee DW, Phillips JE, Taylor A, Viner R: The role of molecular modeling in the design of analogues of the fungicidal natural products crocacins A and D. Bioorg Med Chem. 2008 Dec 15;16(24):10345-55. doi: 10.1016/j.bmc.2008.10.030. Epub 2008 Oct 17. [PubMed:18996700 ]
Dias LC, de Oliveira LG, Vilcachagua JD, Nigsch F: Total synthesis of (+)-crocacin D. J Org Chem. 2005 Mar 18;70(6):2225-34. doi: 10.1021/jo047732k. [PubMed:15760209 ]
LOTUS database [Link]

Showing NP-Card for (e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid (NP0163748)

MOL for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

3D MOL for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

3D SDF for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

3D-SDF for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

PDB for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

3D PDB for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

SMILES for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

INCHI for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

Structure for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)

3D Structure for NP0163748 ((e,2e,4e,6s,7s,8r,9s,10e)-7,9-dimethoxy-n-[(1z)-5-[(2-methoxy-2-oxoethyl)-c-hydroxycarbonimidoyl]pent-1-en-1-yl]-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienimidic acid)