Np mrd loader

Showing NP-Card for 22'-Deoxythiocoraline (NP0010169)

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Record Information
Version2.0
Created at2021-01-05 19:47:01 UTC
Updated at2021-07-15 17:05:20 UTC
NP-MRD IDNP0010169
Secondary Accession NumbersNone
Natural Product Identification
Common Name22'-Deoxythiocoraline
Provided ByNPAtlasNPAtlas Logo
Description 22'-Deoxythiocoraline is found in Verrucosispora sp. 22'-Deoxythiocoraline was first documented in 2011 (PMID: 21736356). Based on a literature review very few articles have been published on 22'-Deoxythiocoraline.
Structure
Data?1621576260
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010169 (22'-Deoxythiocoraline)


  Mrv1652307012121313D          

131136  0  0  0  0            999 V2000
    2.9572   -7.2023   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -6.7839    0.9765 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -5.6344    1.5294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0531   -4.2727    0.8997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3587   -3.6151    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -4.0852    2.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.2178    0.2963 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -1.5901    0.9692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6108   -0.0916    0.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9411    0.3508    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257    1.3711    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    1.8446    2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924    1.8358    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605    1.2764   -0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110    1.6297   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7512    1.3655   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4109    2.3349   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7692    2.9343   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9416    3.4341    2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2926    3.9169   -1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0010169 (22'-Deoxythiocoraline)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
    2.9572   -7.2023   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -6.7839    0.9765 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -5.6344    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -4.2727    0.8997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3587   -3.6151    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010169 (22'-Deoxythiocoraline)


  Mrv1652307012121313D          

131136  0  0  0  0            999 V2000
    2.9572   -7.2023   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -6.7839    0.9765 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -5.6344    1.5294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0531   -4.2727    0.8997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3587   -3.6151    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -4.0852    2.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.2178    0.2963 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -1.5901    0.9692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6108   -0.0916    0.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9411    0.3508    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257    1.3711    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    1.8446    2.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924    1.8358    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605    1.2764   -0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110    1.6297   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593    1.0176   -1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512    1.3655   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4109    2.3349   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7692    2.9343   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4756    2.5997    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8233    3.1853    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5123    2.8041    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    3.4341    2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.0761   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.5782   -1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4346    2.0764    0.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6267    3.0931   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    3.9169   -1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    3.2636   -0.5929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    4.6317   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    2.2246   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3084    1.7096    0.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5101    0.1962    1.1476 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -1.3701   -0.2534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -2.5299    0.2061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8549   -3.7914   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4324   -4.2863   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -4.8779   -2.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8513    0.7699   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0863    1.3231   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5358    6.5317    1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    2.9486   -1.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    2.4063   -2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    2.6689   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3027   -3.6535    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -2.0558    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.7831    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    0.4429    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940   -0.0617   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    0.2650   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1937    0.8568   -2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4245    2.6067   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2831    3.7069    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3320    3.9612    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    3.3764    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0010169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)SC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])C([H])=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)SC1([H])[H])C([H])([H])SC([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])SC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H56N10O11S6/c1-55-33-24-74-75-25-34(45(66)57(3)35(22-70-5)47(68)72-20-31(41(62)49-18-38(55)60)53-43(64)30-16-15-26-11-7-9-13-28(26)51-30)56(2)39(61)19-50-42(63)32(21-73-48(69)36(23-71-6)58(4)46(33)67)54-44(65)40-37(59)17-27-12-8-10-14-29(27)52-40/h7-17,31-36,59H,18-25H2,1-6H3,(H,49,62)(H,50,63)(H,53,64)(H,54,65)/t31-,32-,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
GEWULIBICXBUCB-SQWNXXRCSA-N

> <FORMULA>
C48H56N10O11S6

> <MOLECULAR_WEIGHT>
1141.4

> <EXACT_MASS>
1140.245429707

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
118.51014323919165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-2-amido)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.0407971963333331

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.758489831592353

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.028288814305604

> <JCHEM_PKA_STRONGEST_BASIC>
0.9851190191588745

> <JCHEM_POLAR_SURFACE_AREA>
277.79

> <JCHEM_REFRACTIVITY>
292.4187

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-2-amido)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010169 (22'-Deoxythiocoraline)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
    2.9572   -7.2023   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -6.7839    0.9765 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -5.6344    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -4.2727    0.8997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3587   -3.6151    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -4.0852    2.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -2.2178    0.2963 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -1.5901    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -0.0916    0.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010169 (22'-Deoxythiocoraline)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.957  -7.202  -0.761  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.239  -6.784   0.977  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.988  -5.634   1.529  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.053  -4.273   0.900  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.359  -3.615   1.182  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.030  -4.085   2.084  0.00  0.00           O+0
HETATM    7  S   UNK     0       3.973  -2.218   0.296  0.00  0.00           S+0
HETATM    8  C   UNK     0       5.527  -1.590   0.969  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.611  -0.092   0.639  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.941   0.351   0.380  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.526   1.371   1.194  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.846   1.845   2.116  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.892   1.836   0.936  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.560   1.276  -0.085  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.811   1.630  -0.409  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.459   1.018  -1.480  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.751   1.365  -1.836  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.411   2.335  -1.120  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.769   2.934  -0.067  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.476   2.600   0.305  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.823   3.185   1.347  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.512   2.804   1.675  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.942   3.434   2.720  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.833   0.076  -0.615  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.215  -0.578  -1.617  0.00  0.00           O+0
HETATM   26  N   UNK     0       3.700   0.914  -0.763  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.435   2.076   0.052  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.627   3.093  -0.638  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.293   3.917  -1.364  0.00  0.00           O+0
HETATM   30  N   UNK     0       1.228   3.264  -0.593  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.711   4.632  -0.401  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.225   2.225  -0.726  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.308   1.710   0.573  0.00  0.00           C+0
HETATM   34  S   UNK     0       0.510   0.196   1.148  0.00  0.00           S+0
HETATM   35  S   UNK     0       0.467  -1.370  -0.253  0.00  0.00           S+0
HETATM   36  C   UNK     0      -0.821  -2.530   0.206  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.855  -3.791  -0.586  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.432  -4.286  -1.076  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.373  -4.878  -2.229  0.00  0.00           O+0
HETATM   40  N   UNK     0       1.698  -4.209  -0.481  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.822  -4.035  -1.428  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.643  -4.815   0.099  0.00  0.00           N+0
HETATM   43  C   UNK     0      -1.339  -6.211  -0.263  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.646  -4.577   1.045  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.627  -5.300   2.106  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.732  -3.591   0.977  0.00  0.00           C+0
HETATM   47  N   UNK     0      -4.180  -3.327  -0.396  0.00  0.00           N+0
HETATM   48  C   UNK     0      -4.792  -2.107  -0.771  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.062  -1.921  -1.981  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.129  -1.038   0.205  0.00  0.00           C+0
HETATM   51  N   UNK     0      -6.376  -0.419  -0.268  0.00  0.00           N+0
HETATM   52  C   UNK     0      -7.494  -0.434   0.562  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.418  -0.973   1.695  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.749   0.162   0.148  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.851   0.770  -1.073  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.086   1.323  -1.417  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.121   1.226  -0.517  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.388   1.754  -0.789  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.419   1.652   0.119  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.239   1.025   1.328  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.018   0.501   1.621  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.976   0.601   0.711  0.00  0.00           C+0
HETATM   63  N   UNK     0      -9.783   0.082   1.011  0.00  0.00           N+0
HETATM   64  C   UNK     0      -4.084   0.050   0.225  0.00  0.00           C+0
HETATM   65  S   UNK     0      -4.738   1.650  -0.301  0.00  0.00           S+0
HETATM   66  C   UNK     0      -3.817   3.006   0.357  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.117   3.383   1.491  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.717   3.724  -0.341  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.253   5.051  -0.913  0.00  0.00           C+0
HETATM   70  S   UNK     0      -3.864   6.031   0.486  0.00  0.00           S+0
HETATM   71  C   UNK     0      -2.536   6.532   1.587  0.00  0.00           C+0
HETATM   72  N   UNK     0      -2.168   2.949  -1.424  0.00  0.00           N+0
HETATM   73  C   UNK     0      -3.152   2.406  -2.376  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.824   2.669  -1.684  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.383   2.795  -2.889  0.00  0.00           O+0
HETATM   76  H   UNK     0       3.780  -6.761  -1.359  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.005  -6.796  -1.156  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.916  -8.314  -0.910  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.959  -6.034   1.474  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.176  -5.453   2.635  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.303  -3.654   1.476  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.357  -2.056   0.376  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.628  -1.783   2.044  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.132   0.443   1.489  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.494  -0.062  -0.397  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.902   0.265  -2.010  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.194   0.857  -2.671  0.00  0.00           H+0
HETATM   88  H   UNK     0      14.425   2.607  -1.400  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.283   3.707   0.511  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.332   3.961   1.932  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.079   3.376   3.155  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.979   0.701  -1.514  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.034   1.759   1.036  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.461   2.483   0.321  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.138   4.822  -1.089  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.328   4.726   0.633  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.467   5.396  -0.639  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.673   1.309  -1.233  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.093   2.484   1.349  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.391   1.476   0.505  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.859  -2.753   1.311  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.793  -1.958   0.057  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.517  -3.542  -1.488  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.637  -4.693  -2.329  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.769  -4.388  -1.010  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.835  -3.005  -1.837  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.510  -6.875   0.623  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.288  -6.308  -0.536  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.952  -6.506  -1.140  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.518  -2.662   1.536  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.663  -3.998   1.478  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.019  -4.099  -1.084  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.247  -1.423   1.225  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.382   0.010  -1.209  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.058   0.862  -1.797  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.242   1.815  -2.357  0.00  0.00           H+0
HETATM  117  H   UNK     0     -12.561   2.248  -1.719  0.00  0.00           H+0
HETATM  118  H   UNK     0     -14.402   2.065  -0.098  0.00  0.00           H+0
HETATM  119  H   UNK     0     -14.022   0.922   2.073  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.795  -0.010   2.555  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.583   0.136   1.200  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.275  -0.215  -0.518  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.967   4.039   0.412  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.386   5.565  -1.358  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.008   4.895  -1.680  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.673   5.832   1.567  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.185   7.575   1.372  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.904   6.551   2.632  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.693   2.625  -3.388  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.248   1.325  -2.336  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.093   2.967  -2.369  0.00  0.00           H+0
CONECT    1    2   76   77   78                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   79   80                                             
CONECT    4    3    5   40   81                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   82   83                                             
CONECT    9    8   10   24   84                                             
CONECT   10    9   11   85                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   86                                                  
CONECT   17   16   18   87                                                  
CONECT   18   17   19   88                                                  
CONECT   19   18   20   89                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   90                                                  
CONECT   22   21   23   13                                                  
CONECT   23   22   91                                                       
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   92                                                  
CONECT   27   26   28   93   94                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   95   96   97                                             
CONECT   32   30   33   74   98                                             
CONECT   33   32   34   99  100                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37  101  102                                             
CONECT   37   36   38   42  103                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41    4                                                  
CONECT   41   40  104  105  106                                             
CONECT   42   37   43   44                                                  
CONECT   43   42  107  108  109                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  110  111                                             
CONECT   47   46   48  112                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   64  113                                             
CONECT   51   50   52  114                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   63                                                  
CONECT   55   54   56  115                                                  
CONECT   56   55   57  116                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59  117                                                  
CONECT   59   58   60  118                                                  
CONECT   60   59   61  119                                                  
CONECT   61   60   62  120                                                  
CONECT   62   61   63   57                                                  
CONECT   63   62   54                                                       
CONECT   64   50   65  121  122                                             
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   72  123                                             
CONECT   69   68   70  124  125                                             
CONECT   70   69   71                                                       
CONECT   71   70  126  127  128                                             
CONECT   72   68   73   74                                                  
CONECT   73   72  129  130  131                                             
CONECT   74   72   75   32                                                  
CONECT   75   74                                                            
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    3                                                            
CONECT   80    3                                                            
CONECT   81    4                                                            
CONECT   82    8                                                            
CONECT   83    8                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   21                                                            
CONECT   91   23                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   27                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   43                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
CONECT  117   58                                                            
CONECT  118   59                                                            
CONECT  119   60                                                            
CONECT  120   61                                                            
CONECT  121   64                                                            
CONECT  122   64                                                            
CONECT  123   68                                                            
CONECT  124   69                                                            
CONECT  125   69                                                            
CONECT  126   71                                                            
CONECT  127   71                                                            
CONECT  128   71                                                            
CONECT  129   73                                                            
CONECT  130   73                                                            
CONECT  131   73                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  272    0
END
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3D PDB for NP0010169 (22'-Deoxythiocoraline)

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SMILES for NP0010169 (22'-Deoxythiocoraline)
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)SC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])C([H])=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)SC1([H])[H])C([H])([H])SC([H])([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])SC([H])([H])[H]
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INCHI for NP0010169 (22'-Deoxythiocoraline)
InChI=1S/C48H56N10O11S6/c1-55-33-24-74-75-25-34(45(66)57(3)35(22-70-5)47(68)72-20-31(41(62)49-18-38(55)60)53-43(64)30-16-15-26-11-7-9-13-28(26)51-30)56(2)39(61)19-50-42(63)32(21-73-48(69)36(23-71-6)58(4)46(33)67)54-44(65)40-37(59)17-27-12-8-10-14-29(27)52-40/h7-17,31-36,59H,18-25H2,1-6H3,(H,49,62)(H,50,63)(H,53,64)(H,54,65)/t31-,32-,33+,34+,35+,36+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(1R,7S,14R,20S,24S)-6,19-Dihydroxy-2,12,15,25-tetramethyl-11,24-bis[(methylsulphanyl)methyl]-3,10,13,16,23,26-hexaoxo-20-(quinoline-2-amido)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triaconta-5,18-dien-7-yl]-3-hydroxyquinoline-2-carboxamideGenerator
Chemical FormulaC48H56N10O11S6
Average Mass1141.4000 Da
Monoisotopic Mass1140.24543 Da
IUPAC Name3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-2-amido)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Traditional Name3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-2-amido)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
CAS Registry NumberNot Available
SMILES
CSC[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)CNC(=O)[C@@H](CSC1=O)NC(=O)C1=NC3=CC=CC=C3C=C1)C(=O)N(C)C(CSC)C(=O)SC[C@@H](NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)NCC(=O)N2C
InChI Identifier
InChI=1S/C48H56N10O11S6/c1-55-33-24-74-75-25-34(45(66)57(3)35(22-70-5)47(68)72-20-31(41(62)49-18-38(55)60)53-43(64)30-16-15-26-11-7-9-13-28(26)51-30)56(2)39(61)19-50-42(63)32(21-73-48(69)36(23-71-6)58(4)46(33)67)54-44(65)40-37(59)17-27-12-8-10-14-29(27)52-40/h7-17,31-36,59H,18-25H2,1-6H3,(H,49,62)(H,50,63)(H,53,64)(H,54,65)/t31-,32-,33+,34+,35+,36?/m1/s1
InChI KeyGEWULIBICXBUCB-SQWNXXRCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Verrucosispora sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.68ALOGPS
logP1.04ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)8.03ChemAxon
pKa (Strongest Basic)0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area277.79 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity292.42 m³·mol⁻¹ChemAxon
Polarizability118.51 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003605  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440085  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584094  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wyche TP, Hou Y, Braun D, Cohen HC, Xiong MP, Bugni TS: First natural analogs of the cytotoxic thiodepsipeptide thiocoraline A from a marine Verrucosispora sp. J Org Chem. 2011 Aug 19;76(16):6542-7. doi: 10.1021/jo200661n. Epub 2011 Jul 20. [PubMed:21736356  ]