NP-MRD: Showing NP-Card for Samanone (NP0353433)


  Mrv2104 03222309052D          

 25 28  0  0  1  0            999 V2000
    3.4214    0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    0.2088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6190   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5819    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3408   -0.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6909   -0.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.2579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9457    0.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.5215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1289    1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
M  END


  Mrv2104 03222309052D          

 25 28  0  0  1  0            999 V2000
    3.4214    0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    0.2088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6190   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0564    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5819    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3408   -0.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6909   -0.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -0.2579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9457    0.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.5215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1289    1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0353433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(=O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CCNCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H31NO/c1-18-7-5-16-15(17(18)11-14(21)12-18)4-3-13-6-9-20-10-8-19(13,16)2/h13,15-17,20H,3-12H2,1-2H3/t13-,15-,16+,17+,18-,19+/m1/s1

> <INCHI_KEY>
ZTGWUXWRPGXFIY-XFMWHNAVSA-N

> <FORMULA>
C19H31NO

> <MOLECULAR_WEIGHT>
289.463

> <EXACT_MASS>
289.240564622

$$$$

HEADER    PROTEIN                                 22-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-23         0                                  
HETATM    1  H   UNK     0       6.387   1.554   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       7.394   0.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.622  -0.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.886   0.341   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.341  -0.164   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.439   1.814   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.899   1.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.553   3.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.891   3.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.379   2.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.874   1.264   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.370  -0.191   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       5.882   0.099   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       6.890  -1.065   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       5.377  -1.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.865  -1.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.857  -0.481   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       1.765   0.605   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       1.405  -0.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.099  -0.178   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.078   1.352   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.008   2.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.539   2.275   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.362   0.974   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.974   2.387   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   24                                             
CONECT   12   11                                                            
CONECT   13   11    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   11   17   25                                             
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

Showing NP-Card for Samanone (NP0353433)

MOL for NP0353433 (Samanone)

3D MOL for NP0353433 (Samanone)

3D SDF for NP0353433 (Samanone)

3D-SDF for NP0353433 (Samanone)

PDB for NP0353433 (Samanone)

3D PDB for NP0353433 (Samanone)

SMILES for NP0353433 (Samanone)

INCHI for NP0353433 (Samanone)

Structure for NP0353433 (Samanone)

3D Structure for NP0353433 (Samanone)