NP-MRD: Showing NP-Card for Lodopyridone C (NP0016638)

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Record Information

Version

2.0

Created at

2021-01-06 01:33:41 UTC

Updated at

2021-07-15 17:23:16 UTC

NP-MRD ID

NP0016638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lodopyridone C

Provided By

NPAtlas

Description

Lodopyridone C is found in Saccharomonospora. Based on a literature review very few articles have been published on 6-[2-(6-chloroquinolin-2-yl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-3-methanesulfinyl-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104163D          

 56 59  0  0  0  0            999 V2000
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   -1.9522   -3.0072   -1.0759 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.5882   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104163D          

 56 59  0  0  0  0            999 V2000
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   -0.8920   -0.8447    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.3108    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.0380   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -3.3256   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814   -3.0619   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8726   -1.7024   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2661    2.3648    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645    2.0094    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.7956   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.3652   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -2.1990   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -1.4585   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858   -1.4535   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    0.0208   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -0.2027    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    1.3429   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -0.4428   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    1.6211    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    2.5110    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    3.3675    2.7043 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  2  0  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  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34  3  1  0  0  0  0
 20  5  1  0  0  0  0
 19  9  1  0  0  0  0
 18 12  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  6 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N([H])C(=O)C1=C(C(=O)C(OC([H])([H])[H])=C(N1C([H])([H])[H])C1=C([H])SC(=N1)C1=C([H])C([H])=C2C([H])=C(Cl)C([H])=C([H])C2=N1)[S@@](=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClN4O5S2/c1-28-17(20(33-2)19(30)21(35(3)32)18(28)22(31)25-8-9-29)16-11-34-23(27-16)15-6-4-12-10-13(24)5-7-14(12)26-15/h4-7,10-11,29H,8-9H2,1-3H3,(H,25,31)/t35-/m0/s1

> <INCHI_KEY>
WQBSEOMVTBWGGL-UHFFFAOYSA-N

> <FORMULA>
C23H21ClN4O5S2

> <MOLECULAR_WEIGHT>
533.01

> <EXACT_MASS>
532.0641898

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
54.97187062884559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(6-chloroquinolin-2-yl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-3-[(S)-methanesulfinyl]-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
1.1820837323333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.525929057453276

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.416085721423144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5190607125717036

> <JCHEM_POLAR_SURFACE_AREA>
121.72

> <JCHEM_REFRACTIVITY>
148.26949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(6-chloroquinolin-2-yl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-3-[(S)-methanesulfinyl]-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
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   -0.9233    0.8911    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3935   -2.2571   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8768   -1.0304   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2437   -0.8473    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7549    0.3544    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4795    0.5384    0.6291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8988    1.3899    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430    1.1943    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941   -0.0046    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6479   -0.1471    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.7789   -0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.2785   -0.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -1.2704   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.6606   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.6216   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    1.7641   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -0.5072   -1.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763   -0.4288   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718    0.3392   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    0.4073   -1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.7272    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    2.9017    0.5933 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.8052    2.5310    1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    4.3332    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.8219    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    2.7582    1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.6687    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -0.8447    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.3108    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.0380   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -3.3256   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814   -3.0619   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8726   -1.7024   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2661    2.3648    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645    2.0094    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.7956   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.3652   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -2.1990   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -1.4585   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858   -1.4535   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    0.0208   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -0.2027    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    1.3429   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -0.4428   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    1.6211    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    2.5110    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    3.3675    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  2  0
  4 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 30  2  0
 30 31  1  0
 31 32  1  1
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34  3  1  0
 20  5  1  0
 19  9  1  0
 18 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
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      -1.157   0.236   2.396  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.923   0.891   1.161  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.341   0.849   0.583  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.622  -0.196  -0.289  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.486  -1.149  -0.583  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.309  -2.437  -1.005  0.00  0.00           C+0
HETATM    7  S   UNK     0      -1.952  -3.007  -1.076  0.00  0.00           S+0
HETATM    8  C   UNK     0      -2.728  -1.588  -0.570  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.183  -1.336  -0.391  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.026  -2.383  -0.669  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.394  -2.257  -0.537  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.877  -1.030  -0.113  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.244  -0.847   0.037  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.755   0.354   0.455  0.00  0.00           C+0
HETATM   15 Cl   UNK     0     -10.479   0.538   0.629  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -7.899   1.390   0.728  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.543   1.194   0.575  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.994  -0.005   0.155  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.648  -0.147   0.020  0.00  0.00           N+0
HETATM   20  N   UNK     0      -1.727  -0.779  -0.379  0.00  0.00           N+0
HETATM   21  N   UNK     0       1.830  -0.279  -0.872  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.124  -1.270  -1.889  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.771   0.661  -0.599  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.110   0.622  -1.099  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.659   1.764  -1.375  0.00  0.00           O+0
HETATM   26  N   UNK     0       4.908  -0.507  -1.322  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.276  -0.429  -1.849  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.172   0.339  -0.918  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.479   0.407  -1.429  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.513   1.727   0.279  0.00  0.00           C+0
HETATM   31  S   UNK     0       3.739   2.902   0.593  0.00  0.00           S+0
HETATM   32  C   UNK     0       4.805   2.531   1.960  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.293   4.333   0.527  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.286   1.822   0.875  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.982   2.758   1.677  0.00  0.00           O+0
HETATM   36  H   UNK     0      -0.531   0.669   3.219  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.892  -0.845   2.302  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.239   0.311   2.633  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.578  -3.038  -1.229  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.617  -3.326  -0.997  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.081  -3.062  -0.748  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.873  -1.702  -0.194  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.266   2.365   1.064  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.864   2.009   0.790  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.915  -0.796  -2.563  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.243  -1.365  -2.580  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.541  -2.199  -1.528  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.545  -1.458  -1.074  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.686  -1.454  -1.953  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.264   0.021  -2.875  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.260  -0.203   0.064  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.767   1.343  -0.725  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.918  -0.443  -1.199  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.480   1.621   2.498  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.882   2.511   1.697  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.699   3.368   2.704  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   43                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18    9                                                       
CONECT   20    8    5                                                       
CONECT   21    4   22   23                                                  
CONECT   22   21   45   46   47                                             
CONECT   23   21   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   48                                                  
CONECT   27   26   28   49   50                                             
CONECT   28   27   29   51   52                                             
CONECT   29   28   53                                                       
CONECT   30   23   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   54   55   56                                             
CONECT   33   31                                                            
CONECT   34   30   35    3                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   32                                                            
CONECT   55   32                                                            
CONECT   56   32                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
   -1.1572    0.2360    2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.8911    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    0.8488    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -0.1956   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -1.1494   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -2.4371   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7285   -1.5882   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.3357   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262   -2.3828   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -2.2571   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8768   -1.0304   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2437   -0.8473    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1245   -1.2704   -1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.6606   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.6216   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    1.7641   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082   -0.5072   -1.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763   -0.4288   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718    0.3392   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    0.4073   -1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.7272    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    2.9017    0.5933 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.8052    2.5310    1.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    4.3332    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.8219    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    2.7582    1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.6687    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -0.8447    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.3108    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.0380   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -3.3256   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814   -3.0619   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8726   -1.7024   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2661    2.3648    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645    2.0094    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.7956   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.3652   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -2.1990   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -1.4585   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858   -1.4535   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    0.0208   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599   -0.2027    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    1.3429   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -0.4428   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    1.6211    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    2.5110    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    3.3675    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  2  0
  4 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 23 30  2  0
 30 31  1  0
 31 32  1  1
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34  3  1  0
 20  5  1  0
 19  9  1  0
 18 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 32 54  1  0
 32 55  1  0
 32 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-[2-(6-Chloroquinolin-2-yl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-3-methanesulfinyl-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboximidate	Generator
6-[2-(6-Chloroquinolin-2-yl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-3-methanesulphinyl-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboximidate	Generator
6-[2-(6-Chloroquinolin-2-yl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-3-methanesulphinyl-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboximidic acid	Generator

Chemical Formula

C₂₃H₂₁ClN₄O₅S₂

Average Mass

533.0100 Da

Monoisotopic Mass

532.06419 Da

IUPAC Name

6-[2-(6-chloroquinolin-2-yl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-3-[(S)-methanesulfinyl]-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

Traditional Name

6-[2-(6-chloroquinolin-2-yl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)-3-[(S)-methanesulfinyl]-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=C(N(C)C(C(=O)NCCO)=C(C1=O)S(C)=O)C1=CSC(=N1)C1=NC2=C(C=C1)C=C(Cl)C=C2

InChI Identifier

InChI=1S/C23H21ClN4O5S2/c1-28-17(20(33-2)19(30)21(35(3)32)18(28)22(31)25-8-9-29)16-11-34-23(27-16)15-6-4-12-10-13(24)5-7-14(12)26-15/h4-7,10-11,29H,8-9H2,1-3H3,(H,25,31)

InChI Key

WQBSEOMVTBWGGL-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
Saccharomonospora	NPAtlas	28539221

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	2.94	ALOGPS
logP	1.18	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.27 m³·mol⁻¹	ChemAxon
Polarizability	54.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA029043

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62285135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137645189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lodopyridone C (NP0016638)

MOL for NP0016638 (Lodopyridone C)

3D MOL for NP0016638 (Lodopyridone C)

3D SDF for NP0016638 (Lodopyridone C)

3D-SDF for NP0016638 (Lodopyridone C)

PDB for NP0016638 (Lodopyridone C)

3D PDB for NP0016638 (Lodopyridone C)

SMILES for NP0016638 (Lodopyridone C)

INCHI for NP0016638 (Lodopyridone C)

Structure for NP0016638 (Lodopyridone C)

3D Structure for NP0016638 (Lodopyridone C)