Np mrd loader

Showing NP-Card for YM-266184 (NP0004586)

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Record Information
Version2.0
Created at2020-12-09 02:02:18 UTC
Updated at2021-07-15 16:49:35 UTC
NP-MRD IDNP0004586
Secondary Accession NumbersNone
Natural Product Identification
Common NameYM-266184
Provided ByNPAtlasNPAtlas Logo
Description YM-266184 is found in Bacillus cereus and Bacillus cereus QN03323. YM-266184 was first documented in 2003 (PMID: 12715871). Based on a literature review very few articles have been published on (2E)-2-{[(2-{2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]Octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-(2-oxopropyl)but-2-enimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004586 (YM-266184)


  Mrv1652307012117533D          

127134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004586 (YM-266184)

     RDKit          3D

127134  0  0  0  0  0  0  0  0999 V2000
   -5.2024    5.9449   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    5.2600   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511    3.9211   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370    3.1615   -1.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004586 (YM-266184)


  Mrv1652307012117533D          

127134  0  0  0  0            999 V2000
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   14.6644    1.6453    0.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9748    1.6922   -0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0644    2.1006    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492    2.2301    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8080    2.3381    1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2867   -0.5900   -4.1397 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1694   -1.0159   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)\C(N([H])C1=O)=C(/[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C1=NC(=C([H])S1)C1=NC(=C([H])S1)C(=O)N([H])C(=C(/[H])C([H])([H])[H])\C(=O)N([H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10-/t21-,22-,33-,34-,36-/m1/s1

> <INCHI_KEY>
DOYFHLROJAEHDR-BCTCXFRGSA-N

> <FORMULA>
C49H49N13O10S6

> <MOLECULAR_WEIGHT>
1172.37

> <EXACT_MASS>
1171.204961874

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
120.10042657504809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(2-{2-[(12R,19S,26Z,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1R)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-(2-oxopropyl)but-2-enamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.3920790469999975

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.27636577060222

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.665432463553794

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5265397566099606

> <JCHEM_POLAR_SURFACE_AREA>
331.5899999999999

> <JCHEM_REFRACTIVITY>
321.45180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2-{2-[(12R,19S,26Z,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1R)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-(2-oxopropyl)but-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004586 (YM-266184)

     RDKit          3D

127134  0  0  0  0  0  0  0  0999 V2000
   -5.2024    5.9449   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    5.2600   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511    3.9211   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370    3.1615   -1.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    2.0643   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042    0.9812   -1.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    2.0242    0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9289    3.3995    0.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004586 (YM-266184)

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      -5.202   5.945  -1.605  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.191   5.260  -0.728  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.251   3.921  -0.614  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.337   3.162  -1.354  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.558   2.064  -0.921  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.704   0.981  -1.592  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.605   2.024   0.204  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.929   3.400   0.352  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.047   3.416   1.562  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.280   3.782  -0.795  0.00  0.00           O+0
HETATM   11  N   UNK     0      -4.227   1.782   1.485  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.902   0.768   2.405  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.888   0.289   3.071  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.542   0.225   2.656  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.022  -0.125   3.892  0.00  0.00           C+0
HETATM   16  S   UNK     0      -0.462  -0.668   3.457  0.00  0.00           S+0
HETATM   17  C   UNK     0      -0.563  -0.418   1.746  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.778   0.060   1.627  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.416  -0.620   0.675  0.00  0.00           C+0
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HETATM   21  C   UNK     0       2.756  -0.373   0.116  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.484  -0.766  -1.150  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.565  -0.847  -2.133  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.846  -0.595  -2.012  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.640  -0.729  -3.020  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.107  -0.463  -2.924  0.00  0.00           C+0
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HETATM   28  C   UNK     0       9.087   0.106  -1.980  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.891   0.546  -0.777  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.276   0.713   0.293  0.00  0.00           O+0
HETATM   31  N   UNK     0      11.238   0.731  -0.942  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.163   1.147   0.096  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.691   1.368   1.302  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.581   1.796   2.416  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.542   1.282  -0.314  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.730   1.001  -1.575  0.00  0.00           O+0
HETATM   37  N   UNK     0      14.664   1.645   0.372  0.00  0.00           N+0
HETATM   38  C   UNK     0      15.975   1.692  -0.357  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.064   2.101   0.536  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.449   2.230   0.056  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.808   2.338   1.706  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.660  -0.120  -3.199  0.00  0.00           C+0
HETATM   43  S   UNK     0       8.287  -0.590  -4.140  0.00  0.00           S+0
HETATM   44  C   UNK     0       5.095  -1.143  -4.213  0.00  0.00           C+0
HETATM   45  S   UNK     0       3.452  -1.313  -3.797  0.00  0.00           S+0
HETATM   46  N   UNK     0       1.249  -1.069  -1.477  0.00  0.00           N+0
HETATM   47  C   UNK     0       0.169  -1.016  -0.606  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.132  -1.437  -1.194  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.732  -0.779  -2.276  0.00  0.00           C+0
HETATM   50  S   UNK     0      -3.097  -1.753  -2.555  0.00  0.00           S+0
HETATM   51  C   UNK     0      -2.842  -2.933  -1.303  0.00  0.00           C+0
HETATM   52  N   UNK     0      -1.746  -2.499  -0.767  0.00  0.00           N+0
HETATM   53  C   UNK     0      -3.519  -4.171  -0.883  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.926  -4.288   0.542  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.271  -5.783   0.823  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.917  -3.926   1.404  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.420  -3.049   2.393  0.00  0.00           C+0
HETATM   58  N   UNK     0      -4.572  -4.574  -1.784  0.00  0.00           N+0
HETATM   59  C   UNK     0      -5.311  -3.873  -2.712  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.262  -4.310  -3.926  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.165  -2.667  -2.487  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.420  -1.699  -3.449  0.00  0.00           C+0
HETATM   63  S   UNK     0      -7.449  -0.619  -2.620  0.00  0.00           S+0
HETATM   64  C   UNK     0      -7.506  -1.430  -1.122  0.00  0.00           C+0
HETATM   65  N   UNK     0      -6.747  -2.472  -1.323  0.00  0.00           N+0
HETATM   66  C   UNK     0      -8.194  -1.182   0.205  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.727  -2.514   0.762  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.643  -3.334   1.357  0.00  0.00           C+0
HETATM   69  C   UNK     0      -9.663  -2.124   1.910  0.00  0.00           C+0
HETATM   70  O   UNK     0      -9.489  -3.129  -0.205  0.00  0.00           O+0
HETATM   71  N   UNK     0      -9.345  -0.365  -0.129  0.00  0.00           N+0
HETATM   72  C   UNK     0      -9.790   0.782   0.552  0.00  0.00           C+0
HETATM   73  O   UNK     0     -11.030   0.826   0.925  0.00  0.00           O+0
HETATM   74  C   UNK     0      -8.960   1.968   0.889  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.096   2.726   2.043  0.00  0.00           C+0
HETATM   76  S   UNK     0      -7.895   3.923   1.802  0.00  0.00           S+0
HETATM   77  C   UNK     0      -7.304   3.393   0.273  0.00  0.00           C+0
HETATM   78  N   UNK     0      -8.052   2.348   0.048  0.00  0.00           N+0
HETATM   79  H   UNK     0      -4.746   6.783  -1.002  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.648   6.411  -2.496  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.383   5.241  -1.803  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.870   5.886  -0.170  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.248   3.488  -2.383  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.840   1.262  -0.062  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.790   4.096   0.574  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.635   3.115   2.464  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.690   4.442   1.784  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.158   2.781   1.402  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.362   3.370  -0.783  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.014   2.488   1.694  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.505  -0.063   4.882  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.004   0.018   2.029  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.787  -0.127   0.369  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.668   0.560  -1.916  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.642   1.262   1.591  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.896   1.871   3.342  0.00  0.00           H+0
HETATM   97  H   UNK     0      13.012   2.780   2.275  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.273   0.969   2.632  0.00  0.00           H+0
HETATM   99  H   UNK     0      14.768   1.903   1.350  0.00  0.00           H+0
HETATM  100  H   UNK     0      16.174   0.720  -0.827  0.00  0.00           H+0
HETATM  101  H   UNK     0      15.827   2.439  -1.161  0.00  0.00           H+0
HETATM  102  H   UNK     0      18.742   1.354  -0.567  0.00  0.00           H+0
HETATM  103  H   UNK     0      18.589   3.120  -0.597  0.00  0.00           H+0
HETATM  104  H   UNK     0      19.147   2.229   0.918  0.00  0.00           H+0
HETATM  105  H   UNK     0      10.710  -0.034  -3.523  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.620  -1.309  -5.171  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.396   0.119  -2.813  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.689  -4.967  -0.999  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.887  -3.780   0.753  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.318  -5.982   0.564  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.016  -6.034   1.863  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.635  -6.405   0.164  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.627  -2.752   3.087  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.816  -2.183   1.872  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.211  -3.571   2.981  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.792  -5.634  -1.694  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.044  -1.651  -4.492  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.533  -0.683   0.921  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.996  -3.904   2.266  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.800  -2.705   1.726  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.284  -4.152   0.667  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.674  -2.983   2.611  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.249  -1.259   2.480  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.697  -1.967   1.566  0.00  0.00           H+0
HETATM  125  H   UNK     0      -9.309  -4.082  -0.328  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.920  -0.682  -0.972  0.00  0.00           H+0
HETATM  127  H   UNK     0      -9.787   2.590   2.876  0.00  0.00           H+0
CONECT    1    2   79   80   81                                             
CONECT    2    1    3   82                                                  
CONECT    3    2    4   77                                                  
CONECT    4    3    5   83                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11   84                                             
CONECT    8    7    9   10   85                                             
CONECT    9    8   86   87   88                                             
CONECT   10    8   89                                                       
CONECT   11    7   12   90                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   91                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20   47                                                  
CONECT   20   19   21   92                                                  
CONECT   21   20   22   93                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   94                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34   95                                                  
CONECT   34   33   96   97   98                                             
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   99                                                  
CONECT   38   37   39  100  101                                             
CONECT   39   38   40   41                                                  
CONECT   40   39  102  103  104                                             
CONECT   41   39                                                            
CONECT   42   28   43  105                                                  
CONECT   43   42   26                                                       
CONECT   44   25   45  106                                                  
CONECT   45   44   23                                                       
CONECT   46   22   47                                                       
CONECT   47   46   48   19                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50  107                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   48                                                       
CONECT   53   51   54   58  108                                             
CONECT   54   53   55   56  109                                             
CONECT   55   54  110  111  112                                             
CONECT   56   54   57                                                       
CONECT   57   56  113  114  115                                             
CONECT   58   53   59  116                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   65                                                  
CONECT   62   61   63  117                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64   61                                                       
CONECT   66   64   67   71  118                                             
CONECT   67   66   68   69   70                                             
CONECT   68   67  119  120  121                                             
CONECT   69   67  122  123  124                                             
CONECT   70   67  125                                                       
CONECT   71   66   72  126                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   78                                                  
CONECT   75   74   76  127                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78    3                                                  
CONECT   78   77   74                                                       
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    2                                                            
CONECT   83    4                                                            
CONECT   84    7                                                            
CONECT   85    8                                                            
CONECT   86    9                                                            
CONECT   87    9                                                            
CONECT   88    9                                                            
CONECT   89   10                                                            
CONECT   90   11                                                            
CONECT   91   15                                                            
CONECT   92   20                                                            
CONECT   93   21                                                            
CONECT   94   31                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   42                                                            
CONECT  106   44                                                            
CONECT  107   49                                                            
CONECT  108   53                                                            
CONECT  109   54                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
CONECT  112   55                                                            
CONECT  113   57                                                            
CONECT  114   57                                                            
CONECT  115   57                                                            
CONECT  116   58                                                            
CONECT  117   62                                                            
CONECT  118   66                                                            
CONECT  119   68                                                            
CONECT  120   68                                                            
CONECT  121   68                                                            
CONECT  122   69                                                            
CONECT  123   69                                                            
CONECT  124   69                                                            
CONECT  125   70                                                            
CONECT  126   71                                                            
CONECT  127   75                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  268    0
END
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3D PDB for NP0004586 (YM-266184)

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SMILES for NP0004586 (YM-266184)
[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)\C(N([H])C1=O)=C(/[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C1=NC(=C([H])S1)C1=NC(=C([H])S1)C(=O)N([H])C(=C(/[H])C([H])([H])[H])\C(=O)N([H])C([H])([H])C(=O)C([H])([H])[H]
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INCHI for NP0004586 (YM-266184)
InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10-/t21-,22-,33-,34-,36-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2E)-2-{[(2-{2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1,.1,.1,.0,]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-(2-oxopropyl)but-2-enimidateGenerator
Chemical FormulaC49H49N13O10S6
Average Mass1172.3700 Da
Monoisotopic Mass1171.20496 Da
IUPAC Name(2E)-2-[(2-{2-[(12R,19S,26Z,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1R)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-(2-oxopropyl)but-2-enamide
Traditional Name(2E)-2-[(2-{2-[(12R,19S,26Z,29R)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1R)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-(2-oxopropyl)but-2-enamide
CAS Registry NumberNot Available
SMILES
COC(C)C1NC(=O)C2=CSC(=N2)C(NC(=O)C2=CSC(=N2)\C(NC(=O)C(NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C2=NC(=CS2)C(=O)N\C(=C\C)C(=O)NCC(C)=O)C2=CSC1=N2)C(C)O)=C\C)C(C)(C)O
InChI Identifier
InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10-
InChI KeyDOYFHLROJAEHDR-BCTCXFRGSA-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
Bacillus cereusNPAtlas
Bacillus cereus QN03323Bacteria
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
logP4.43ALOGPS
logP3.39ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.67ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area331.59 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity321.45 m³·mol⁻¹ChemAxon
Polarizability120.1 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA007018  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444064  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101237084  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nagai K, Kamigiri K, Arao N, Suzumura K, Kawano Y, Yamaoka M, Zhang H, Watanabe M, Suzuki K: YM-266183 and YM-266184, novel thiopeptide antibiotics produced by Bacillus cereus isolated from a marine sponge. I. Taxonomy, fermentation, isolation, physico-chemical properties and biological properties. J Antibiot (Tokyo). 2003 Feb;56(2):123-8. doi: 10.7164/antibiotics.56.123. [PubMed:12715871  ]