NP-MRD: Showing NP-Card for Phaeosphaone E (NP0352875)


  Mrv2104 03162319172D          

 24 27  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137    1.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9617   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0649    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  6 24  1  0  0  0  0
M  END


  Mrv2104 03162319172D          

 24 27  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0137    1.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9617   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0649    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3(O)C4=C(N[C@@]3([H])N1C(=O)[C@@H](NC2=O)C(C)C)C=CC=C4

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O3/c1-8(2)12-14(21)19-11(13(20)18-12)7-16(22)9-5-3-4-6-10(9)17-15(16)19/h3-6,8,11-12,15,17,22H,7H2,1-2H3,(H,18,20)/t11-,12-,15-,16+/m0/s1

> <INCHI_KEY>
MBNQDQBVJHFMFV-GVAFMPQTSA-N

> <FORMULA>
C16H19N3O3

> <MOLECULAR_WEIGHT>
301.346

> <EXACT_MASS>
301.142641484

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.499   1.777   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.848   2.520   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.971   1.467   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.626   2.861   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.499   1.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.789  -0.237   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.440  -0.980   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.316   0.073   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       3.662  -1.321   0.000  0.00  0.00           H+0
HETATM   11  N   UNK     0       2.788   0.265   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.624  -0.742   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.913  -2.255   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.169  -0.237   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.121   1.275   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.044   2.282   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.754   3.795   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.996  -1.244   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.451  -0.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.706  -2.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.244  -0.742   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.409   0.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.119   1.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.664   2.282   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10   11                                             
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    2   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    7   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    6                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

Showing NP-Card for Phaeosphaone E (NP0352875)

MOL for NP0352875 (Phaeosphaone E)

3D MOL for NP0352875 (Phaeosphaone E)

3D SDF for NP0352875 (Phaeosphaone E)

3D-SDF for NP0352875 (Phaeosphaone E)

PDB for NP0352875 (Phaeosphaone E)

3D PDB for NP0352875 (Phaeosphaone E)

SMILES for NP0352875 (Phaeosphaone E)

INCHI for NP0352875 (Phaeosphaone E)

Structure for NP0352875 (Phaeosphaone E)

3D Structure for NP0352875 (Phaeosphaone E)