NP-MRD: Showing NP-Card for methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate (NP0227333)

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Record Information

Version

2.0

Created at

2022-09-06 06:37:37 UTC

Updated at

2022-09-06 06:37:37 UTC

NP-MRD ID

NP0227333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate

Description

UPENN_ABS_001 belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate is found in Aplysia kurodai. UPENN_ABS_001 is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.9883   -0.0987   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    0.0363    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.2387   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -0.6029   -1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593   -0.0927   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.3080    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.4511    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    0.1982    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    0.3615    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    1.0473    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    1.2845    1.3703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9767    2.5055    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    2.2021   -0.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    0.9525   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    0.7471   -2.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -0.0429   -0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0483   -1.4433   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -1.9128   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -2.2589   -0.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -3.6111   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    0.0406    0.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.0208    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -0.2011   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.3474   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0870    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.6209   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860   -1.1110   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.5067    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    0.7722    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    0.3860    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    2.0082    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    1.3160    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    3.2260    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862    2.9481    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    2.9364   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -3.8641   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -4.2064    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -3.7146   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -1.0592    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174    0.3675   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    0.5523    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.4100   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -0.6667   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 23  1  0
 23 24  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 21  1  0
 21 22  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 19 20  1  0
 24  5  1  0
 16  9  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
 23 42  1  0
 24 43  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 13 35  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END


  Mrv1533004181500122D          

 24 26  0  0  0  0            999 V2000
   -4.2388    1.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955    1.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    2.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    2.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    3.1783    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=C(C=C1)N1CC2CNC(=O)C1(N2C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c1-18-12-8-17-14(21)16(18,15(22)24-3)19(9-12)11-6-4-10(5-7-11)13(20)23-2/h4-7,12H,8-9H2,1-3H3,(H,17,21)

> <INCHI_KEY>
KSNSGYBJVDSZCB-UHFFFAOYSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.53721139916988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.5076643799999996

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.236964882463758

> <JCHEM_PKA_STRONGEST_BASIC>
1.3392562651939406

> <JCHEM_POLAR_SURFACE_AREA>
88.18

> <JCHEM_REFRACTIVITY>
85.06599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -7.912   3.396   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.525   2.728   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.253   3.595   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.368   5.131   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.865   2.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.593   3.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.205   3.126   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.090   1.591   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.362   0.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.750   1.391   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.297   0.922   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.297  -0.618   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.501  -1.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.003  -1.235   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.671   0.152   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.003   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.963   2.744   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.501   1.883   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.934   0.152   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.399   0.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.159   3.384   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.313   3.838   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.288   4.431   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.945   5.933   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19   21                                             
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₉N₃O₅

Average Mass

333.3440 Da

Monoisotopic Mass

333.13247 Da

IUPAC Name

methyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate

Traditional Name

methyl 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C(C=C1)N1CC2CNC(=O)C1(N2C)C(=O)OC

InChI Identifier

InChI=1S/C16H19N3O5/c1-18-12-8-17-14(21)16(18,15(22)24-3)19(9-12)11-6-4-10(5-7-11)13(20)23-2/h4-7,12H,8-9H2,1-3H3,(H,17,21)

InChI Key

KSNSGYBJVDSZCB-UHFFFAOYSA-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
Aplysia kurodai	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Phenylimidazolidines

Alternative Parents

Substituents

Phenylimidazolidine
Alpha-amino acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Piperazine-2-carboxylic acid
Benzoyl
Aniline or substituted anilines
Dialkylarylamine
1,4-diazepane
Diazepane
N-alkylpiperazine
N-methylpiperazine
Monocyclic benzene moiety
Piperazine
1,4-diazinane
Benzenoid
Methyl ester
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen 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	0.68	ALOGPS
logP	1.51	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	1.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.07 m³·mol⁻¹	ChemAxon
Polarizability	33.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

24962990

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate (NP0227333)

MOL for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

3D MOL for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

3D SDF for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

3D-SDF for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

PDB for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

3D PDB for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

SMILES for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

INCHI for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

Structure for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)

3D Structure for NP0227333 (methyl 4-hydroxy-6-[4-(methoxycarbonyl)phenyl]-8-methyl-3,6,8-triazabicyclo[3.2.1]oct-3-ene-5-carboxylate)