NP-MRD: Showing NP-Card for Melanocane B (NP0331428)


  Mrv1652312252209122D          

 24 27  0  0  1  0            999 V2000
    3.8786   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4910    1.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9806    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0869   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    0.7071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0496    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -0.3536    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12  6  1  6  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  6  0  0  0
  3 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END


  Mrv1652312252209122D          

 24 27  0  0  1  0            999 V2000
    3.8786   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4910    1.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9806    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0869   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    0.7071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0496    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -0.3536    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12  6  1  6  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  6  0  0  0
  3 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=C(CC[C@]4(C)C(CO)[C@H]34)[C@@]1(C)CCC[C@@]2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-18-8-4-9-20(3,17(22)23)15(18)6-5-12-13(18)7-10-19(2)14(11-21)16(12)19/h14-16,21H,4-11H2,1-3H3,(H,22,23)/t14?,15-,16+,18-,19-,20-/m1/s1

> <INCHI_KEY>
QIXIGQPBYHKVQJ-IYTRGPQLSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

$$$$

HEADER    PROTEIN                                 25-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-DEC-22         0                                  
HETATM    1  C   UNK     0       7.240  -0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.812   0.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.383   1.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.430   3.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.906   2.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.287   0.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.716  -1.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.192  -1.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.239  -0.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.029  -1.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.811   1.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.286   1.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.856   1.672   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.354   0.719   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       9.907   2.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.426   3.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.264   2.928   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.312   4.467   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.573   2.117   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.860   0.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.288  -0.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.764  -0.660   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   24                                             
CONECT    3    2    4   16   17                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   10   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    3                                                            
CONECT   17    3   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    2                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

Showing NP-Card for Melanocane B (NP0331428)

MOL for NP0331428 (Melanocane B)

3D MOL for NP0331428 (Melanocane B)

3D SDF for NP0331428 (Melanocane B)

3D-SDF for NP0331428 (Melanocane B)

PDB for NP0331428 (Melanocane B)

3D PDB for NP0331428 (Melanocane B)

SMILES for NP0331428 (Melanocane B)

INCHI for NP0331428 (Melanocane B)

Structure for NP0331428 (Melanocane B)

3D Structure for NP0331428 (Melanocane B)