NP-MRD: Showing NP-Card for Dnacin A1 (NP0022101)

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Record Information

Version

2.0

Created at

2021-01-06 07:19:26 UTC

Updated at

2021-07-15 17:38:08 UTC

NP-MRD ID

NP0022101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dnacin A1

Provided By

NPAtlas

Description

Dnacin A1 is also known as dnacins. Dnacin A1 is found in Nocardia. Dnacin A1 was first documented in 1980 (PMID: 7251488). Based on a literature review very few articles have been published on Dnacin A1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105213D          

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     RDKit          3D

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   -0.9841   -1.3261   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    3.6812   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    4.0136    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    3.8578   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    4.3163    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    1.8942   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6  2  1  0  0  0  0
 21  7  1  0  0  0  0
 29 25  1  0  0  0  0
 22  3  1  0  0  0  0
 29  5  1  0  0  0  0
 16  9  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  1  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  1  0  0  0
  6 37  1  1  0  0  0
  7 38  1  6  0  0  0
  8 39  1  6  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 18 43  1  1  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  6  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 29 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0022101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N2[C@@]([H])(C#N)[C@@]3([H])N(C([H])([H])[H])[C@]4([H])[C@]([H])(C3([H])[H])[C@@]3([H])OC([H])([H])C([H])([H])N3[C@@]([H])(C3=C1C(=O)C(N([H])[H])=C([H])C3=O)[C@@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O4/c1-23-10-4-8-16(23)18-17(24-2-3-29-20(8)24)15-13(27)5-9(22)19(28)14(15)12(7-26)25(18)11(10)6-21/h5,8,10-12,16-18,20,26H,2-4,7,22H2,1H3/t8-,10-,11-,12-,16+,17-,18-,20+/m0/s1

> <INCHI_KEY>
TWRFZLWJOXKOBK-UHFFFAOYSA-N

> <FORMULA>
C20H23N5O4

> <MOLECULAR_WEIGHT>
397.435

> <EXACT_MASS>
397.175004241

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.809864041475706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4R,9S,16R,18S,19R,21R)-13-amino-16-(hydroxymethyl)-20-methyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.0^{3,19}.0^{4,8}.0^{9,18}.0^{10,15}]henicosa-10(15),12-diene-21-carbonitrile

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.3456818289999997

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.867478853144846

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.039536987617613

> <JCHEM_PKA_STRONGEST_BASIC>
4.945576731102188

> <JCHEM_POLAR_SURFACE_AREA>
123.13

> <JCHEM_REFRACTIVITY>
103.09099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4R,9S,16R,18S,19R,21R)-13-amino-16-(hydroxymethyl)-20-methyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.0^{3,19}.0^{4,8}.0^{9,18}.0^{10,15}]henicosa-10(15),12-diene-21-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
   -2.5272   -2.1352    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -1.8308    0.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -2.0039   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8294   -0.8339   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.0969    0.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1706   -0.4424    0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5001    0.0162   -0.8051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0746    1.3447   -0.5398 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4483    1.1617   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -0.0113    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.1376    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -1.2702    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.0793    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.9112    0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    2.2702    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3405   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    3.4600   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -1.2742   -0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9554   -2.5255    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -3.6090    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.0710   -1.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.9531   -1.6737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1915   -3.2114   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -4.2207   -2.6483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    1.9359    0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    3.3658    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    3.5766    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    2.3321    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.5144   -0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4306   -1.4225    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -2.1242    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -3.1439    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -2.9703   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.3039   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.4059   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.0787    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.0193    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    0.1753   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    2.0276   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    0.1574    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.4885    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    3.1640    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -1.1655    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -2.5605    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -2.7403   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -4.4283    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.3261   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    3.6812   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    4.0136    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    3.8578   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    4.3163    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    1.8942   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  3  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  6  2  1  0
 21  7  1  0
 29 25  1  0
 22  3  1  0
 29  5  1  0
 16  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  1
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  1
  7 38  1  6
  8 39  1  6
 14 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  1
 19 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  6
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 29 52  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.527  -2.135   1.448  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.498  -1.831   0.520  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.889  -2.004  -0.880  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.829  -0.834  -1.001  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.600   0.097   0.167  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.171  -0.442   0.480  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.500   0.016  -0.805  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.075   1.345  -0.540  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.448   1.162  -0.157  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.038  -0.011   0.043  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.455  -0.138   0.381  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.000  -1.270   0.564  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.262   1.079   0.508  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.635   0.911   0.838  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.721   2.270   0.321  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.293   2.341  -0.018  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.784   3.460  -0.196  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.195  -1.274  -0.063  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.955  -2.526   0.125  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.030  -3.609   0.209  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.383  -1.071  -1.158  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.606  -1.953  -1.674  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.192  -3.211  -2.197  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.138  -4.221  -2.648  0.00  0.00           N+0
HETATM   25  N   UNK     0      -0.909   1.936   0.346  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.098   3.366   0.108  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.605   3.577   0.327  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.034   2.332   0.774  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.279   1.514  -0.110  0.00  0.00           C+0
HETATM   30  H   UNK     0      -2.431  -1.423   2.319  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.547  -2.124   1.080  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.335  -3.144   1.912  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.363  -2.970  -1.042  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.845  -1.304  -0.760  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.992  -0.406  -1.966  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.258  -0.079   1.027  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.801   0.019   1.387  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.133   0.175  -1.674  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.004   2.028  -1.473  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.885   0.157   1.515  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.402   1.488   0.450  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.321   3.164   0.417  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.662  -1.165   0.953  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.346  -2.561   1.192  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.709  -2.740  -0.629  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.521  -4.428   0.488  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.984  -1.326  -2.588  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.815   3.681  -0.909  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.628   4.014   0.848  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.063   3.858  -0.645  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.831   4.316   1.093  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.492   1.894  -1.107  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    6                                                  
CONECT    3    2    4   22   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    4    6   29   36                                             
CONECT    6    5    7    2   37                                             
CONECT    7    6    8   21   38                                             
CONECT    8    7    9   25   39                                             
CONECT    9    8   10   16                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   40   41                                                  
CONECT   15   13   16   42                                                  
CONECT   16   15   17    9                                                  
CONECT   17   16                                                            
CONECT   18   10   19   21   43                                             
CONECT   19   18   20   44   45                                             
CONECT   20   19   46                                                       
CONECT   21   18   22    7                                                  
CONECT   22   21   23    3   47                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    8   26   29                                                  
CONECT   26   25   27   48   49                                             
CONECT   27   26   28   50   51                                             
CONECT   28   27   29                                                       
CONECT   29   28   25    5   52                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
CONECT   52   29                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

RDKit          3D

52 57  0  0  0  0  0  0  0  0999 V2000
   -2.5272   -2.1352    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -1.8308    0.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -2.0039   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8294   -0.8339   -1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.0969    0.1671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1706   -0.4424    0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5001    0.0162   -0.8051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0746    1.3447   -0.5398 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4483    1.1617   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4553   -0.1376    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -1.2702    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.0793    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.9112    0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    2.2702    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3405   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    3.4600   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -1.2742   -0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9554   -2.5255    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -3.6090    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.0710   -1.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.9531   -1.6737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1915   -3.2114   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -4.2207   -2.6483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    1.9359    0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    3.3658    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    3.5766    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    2.3321    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.5144   -0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4306   -1.4225    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -2.1242    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -3.1439    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -2.9703   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.3039   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.4059   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.0787    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.0193    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    0.1753   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    2.0276   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    0.1574    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.4885    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    3.1640    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -1.1655    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -2.5605    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -2.7403   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -4.4283    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.3261   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    3.6812   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    4.0136    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    3.8578   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    4.3163    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    1.8942   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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  8 25  1  0
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  6  2  1  0
 21  7  1  0
 29 25  1  0
 22  3  1  0
 29  5  1  0
 16  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  1
  4 34  1  0
  4 35  1  0
  5 36  1  1
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  8 39  1  6
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 29 52  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Dnacin b1	MeSH
Dnacins	MeSH

Chemical Formula

C₂₀H₂₃N₅O₄

Average Mass

397.4350 Da

Monoisotopic Mass

397.17500 Da

IUPAC Name

(1S,3S,4R,9S,16R,18S,19R,21R)-13-amino-16-(hydroxymethyl)-20-methyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.0^{3,19}.0^{4,8}.0^{9,18}.0^{10,15}]henicosa-10(15),12-diene-21-carbonitrile

Traditional Name

(1S,3S,4R,9S,16R,18S,19R,21R)-13-amino-16-(hydroxymethyl)-20-methyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.0^{3,19}.0^{4,8}.0^{9,18}.0^{10,15}]henicosa-10(15),12-diene-21-carbonitrile

CAS Registry Number

Not Available

SMILES

CN1C2CC3C4OCCN4C4C(C13)N(C(CO)C1=C4C(=O)C=C(N)C1=O)C2C#N

InChI Identifier

InChI=1S/C20H23N5O4/c1-23-10-4-8-16(23)18-17(24-2-3-29-20(8)24)15-13(27)5-9(22)19(28)14(15)12(7-26)25(18)11(10)6-21/h5,8,10-12,16-18,20,26H,2-4,7,22H2,1H3

InChI Key

TWRFZLWJOXKOBK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardia	NPAtlas	7251488

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.71	ALOGPS
logP	-1.3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.09 m³·mol⁻¹	ChemAxon
Polarizability	40.81 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005374

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9916214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11741510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Muroi M, Tanida S, Asai M, Kishi T: Dnacins, new antibiotics II. Isolation and characterization. J Antibiot (Tokyo). 1980 Dec;33(12):1449-56. doi: 10.7164/antibiotics.33.1449. [PubMed:7251488 ]

Showing NP-Card for Dnacin A1 (NP0022101)

MOL for NP0022101 (Dnacin A1)

3D MOL for NP0022101 (Dnacin A1)

3D SDF for NP0022101 (Dnacin A1)

3D-SDF for NP0022101 (Dnacin A1)

PDB for NP0022101 (Dnacin A1)

3D PDB for NP0022101 (Dnacin A1)

SMILES for NP0022101 (Dnacin A1)

INCHI for NP0022101 (Dnacin A1)

Structure for NP0022101 (Dnacin A1)

3D Structure for NP0022101 (Dnacin A1)