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Showing NP-Card for diketopiperazine 2A (NP0353979)

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Record Information
Version2.0
Created at2026-04-23 01:48:28 UTC
Updated at2026-05-23 03:35:07 UTC
NP-MRD IDNP0353979
Natural Product DOIhttps://doi.org/10.57994/8545
Secondary Accession NumbersNone
Natural Product Identification
Common Namediketopiperazine 2A
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353979 (diketopiperazine 2A)


  Mrv2104 05212322552D          

 24 27  0  0  1  0            999 V2000
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   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7575    0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    3.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    2.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
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 16 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
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3D MOL for NP0353979 (diketopiperazine 2A)

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3D SDF for NP0353979 (diketopiperazine 2A)

  Mrv2104 05212322552D          

 24 27  0  0  1  0            999 V2000
   -0.9083    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    3.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    2.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  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  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0353979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@H]1CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/t14-,15-/m0/s1

> <INCHI_KEY>
YNHVZXATNGMVNC-GJZGRUSLSA-N

> <FORMULA>
C17H17N5O2

> <MOLECULAR_WEIGHT>
323.356

> <EXACT_MASS>
323.138224807

$$$$

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3D-SDF for NP0353979 (diketopiperazine 2A)
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PDB for NP0353979 (diketopiperazine 2A)
HEADER    PROTEIN                                 21-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAY-23         0                                  
HETATM    1  O   UNK     0      -1.696   4.337   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.281   0.583   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -4.232   3.513   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.769   2.688   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.245   4.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.710   4.629   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -8.710   6.169   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -7.245   6.645   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -6.340   5.399   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.787   0.904   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.817  -0.241   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    3   23                                                       
CONECT   15    2   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   16   14   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0353979 (diketopiperazine 2A)
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SMILES for NP0353979 (diketopiperazine 2A)
O=C1N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@H]1CC1=CNC=N1
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INCHI for NP0353979 (diketopiperazine 2A)
InChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/t14-,15-/m0/s1
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SynonymsNot Available
Chemical FormulaC17H17N5O2
Average Mass323.3560 Da
Monoisotopic Mass323.13822 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
O=C1N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@H]1CC1=CNC=N1
InChI Identifier
InChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/t14-,15-/m0/s1
InChI KeyYNHVZXATNGMVNC-GJZGRUSLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)[email protected]University of OklahomaThilini Peramuna2026-04-23View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)[email protected]University of OklahomaThilini Peramuna2026-04-23View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
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