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Showing NP-Card for Lindolin E (NP0351816)

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Record Information
Version2.0
Created at2025-11-08 08:48:06 UTC
Updated at2025-11-09 01:00:49 UTC
NP-MRD IDNP0351816
Natural Product DOIhttps://doi.org/10.57994/4886
Secondary Accession NumbersNone
Natural Product Identification
Common NameLindolin E
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351816 (Lindolin E)


  Mrv2104 05152302002D          

 21 23  0  0  0  0            999 V2000
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
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3D MOL for NP0351816 (Lindolin E)

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3D SDF for NP0351816 (Lindolin E)

  Mrv2104 05152302002D          

 21 23  0  0  0  0            999 V2000
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=C(NC(=O)CC2=CNC3=CC=CC=C23)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O2/c20-11-12-5-1-3-7-15(12)19-17(21)9-13-10-18-16-8-4-2-6-14(13)16/h1-8,10,18,20H,9,11H2,(H,19,21)

> <INCHI_KEY>
WBFBTXXHEHGLDW-UHFFFAOYSA-N

> <FORMULA>
C17H16N2O2

> <MOLECULAR_WEIGHT>
280.327

> <EXACT_MASS>
280.121177763

$$$$

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3D-SDF for NP0351816 (Lindolin E)
Download
PDB for NP0351816 (Lindolin E)
HEADER    PROTEIN                                 15-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-23         0                                  
HETATM    1  O   UNK     0      -0.887  -3.189   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.760 -10.192   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.821  -7.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.852  -6.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.376  -5.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   13                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0351816 (Lindolin E)
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SMILES for NP0351816 (Lindolin E)
OCC1=C(NC(=O)CC2=CNC3=CC=CC=C23)C=CC=C1
Download
INCHI for NP0351816 (Lindolin E)
InChI=1S/C17H16N2O2/c20-11-12-5-1-3-7-15(12)19-17(21)9-13-10-18-16-8-4-2-6-14(13)16/h1-8,10,18,20H,9,11H2,(H,19,21)
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SynonymsNot Available
Chemical FormulaC17H16N2O2
Average Mass280.3270 Da
Monoisotopic Mass280.12118 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OCC1=C(NC(=O)CC2=CNC3=CC=CC=C23)C=CC=C1
InChI Identifier
InChI=1S/C17H16N2O2/c20-11-12-5-1-3-7-15(12)19-17(21)9-13-10-18-16-8-4-2-6-14(13)16/h1-8,10,18,20H,9,11H2,(H,19,21)
InChI KeyWBFBTXXHEHGLDW-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.0, C2D6OS, simulated)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
1D NMR13C NMR Spectrum (1D, 125.0, C2D6OS, simulated)johannes.rassbach@uni-jena.deFriedrich-Schiller-University JenaJohannes Rassbach2025-11-08View Spectrum
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References