Np mrd loader

Showing NP-Card for YM-266183 (NP0004585)

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Record Information
Version2.0
Created at2020-12-09 02:02:16 UTC
Updated at2021-07-15 16:49:35 UTC
NP-MRD IDNP0004585
Secondary Accession NumbersNone
Natural Product Identification
Common NameYM-266183
Provided ByNPAtlasNPAtlas Logo
Description YM-266183 is found in Bacillus cereus and Bacillus cereus QN03323. YM-266183 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-12,29-bis(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-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 NP0004585 (YM-266183)


  Mrv1652307012117533D          

124131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004585 (YM-266183)

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   -6.3696    2.7216    5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2252    2.5526    3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    2.3997    2.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    2.4014    2.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    2.8999    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    3.4275    1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    2.9088    0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004585 (YM-266183)


  Mrv1652307012117533D          

124131  0  0  0  0            999 V2000
   -6.3696    2.7216    5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2656    2.4014    2.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    2.8999    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    3.4275    1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    2.9088    0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8707    3.9692   -0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6116    1.5983   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2239    1.7308   -3.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3730   -1.1398    2.3256 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2227    0.3690   -1.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    0.4846   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.0084   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0502   -2.0893   -0.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.2241   -3.1376    0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2429   -1.8361   -0.0828 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.4149    0.3160   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6563    2.2366    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874    1.3775    0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901    1.9361    5.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004585

> <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)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC1=N2)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])[C@@]([H])(O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H47N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-18,20-21,32-33,35,63-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9-/t20-,21+,32+,33+,35+/m0/s1

> <INCHI_KEY>
QFPBQHRZGAWLEX-AUVWRIHKSA-N

> <FORMULA>
C48H47N13O10S6

> <MOLECULAR_WEIGHT>
1158.35

> <EXACT_MASS>
1157.189311809

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
118.40611471964382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(2-{2-[(12R,19S,26Z,29R)-26-ethylidene-12-[(1R)-1-hydroxyethyl]-29-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-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>
4.00

> <JCHEM_LOGP>
2.748952543333332

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.279408070991748

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.656647692062835

> <JCHEM_PKA_STRONGEST_BASIC>
-1.526351681896751

> <JCHEM_POLAR_SURFACE_AREA>
342.5899999999999

> <JCHEM_REFRACTIVITY>
316.70060000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2-{2-[(12R,19S,26Z,29R)-26-ethylidene-12-[(1R)-1-hydroxyethyl]-29-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-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 NP0004585 (YM-266183)

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   -6.3696    2.7216    5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2252    2.5526    3.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    2.3997    2.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656    2.4014    2.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    2.8999    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    3.4275    1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    2.9088    0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8707    3.9692   -0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3903    3.7898   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    5.1606    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.5983   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    1.1691   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387    0.5223   -2.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    1.3364   -2.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    1.7308   -3.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    1.7289   -4.4206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    1.2422   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    1.1127   -2.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    1.0179   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    1.4255   -3.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    1.2947   -3.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004585 (YM-266183)

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      -6.370   2.722   5.111  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.225   2.553   3.909  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.666   2.400   2.686  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.266   2.401   2.543  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.452   2.900   1.528  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.330   3.428   1.873  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.704   2.909   0.056  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.871   3.969  -0.631  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.390   3.790  -0.463  0.00  0.00           C+0
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HETATM   11  N   UNK     0      -4.612   1.598  -0.516  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.380   1.169  -1.808  0.00  0.00           C+0
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HETATM   14  C   UNK     0      -3.165   1.336  -2.661  0.00  0.00           C+0
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HETATM   32  C   UNK     0      12.597  -0.829   1.815  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.158  -1.316   2.870  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.622  -1.380   3.046  0.00  0.00           C+0
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HETATM   36  O   UNK     0      12.556   0.162  -0.295  0.00  0.00           O+0
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HETATM   60  C   UNK     0      -5.499  -4.215   0.220  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.075  -5.297  -0.416  0.00  0.00           C+0
HETATM   62  S   UNK     0      -7.626  -4.656  -0.842  0.00  0.00           S+0
HETATM   63  C   UNK     0      -7.422  -3.092  -0.190  0.00  0.00           C+0
HETATM   64  N   UNK     0      -6.224  -3.138   0.302  0.00  0.00           N+0
HETATM   65  C   UNK     0      -8.243  -1.836  -0.083  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.682  -2.300  -0.109  0.00  0.00           C+0
HETATM   67  C   UNK     0      -9.945  -3.299   1.004  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.664  -1.175  -0.095  0.00  0.00           C+0
HETATM   69  O   UNK     0      -9.867  -3.021  -1.306  0.00  0.00           O+0
HETATM   70  N   UNK     0      -7.921  -1.001  -1.221  0.00  0.00           N+0
HETATM   71  C   UNK     0      -8.415   0.316  -1.415  0.00  0.00           C+0
HETATM   72  O   UNK     0      -8.779   0.651  -2.591  0.00  0.00           O+0
HETATM   73  C   UNK     0      -8.522   1.316  -0.299  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.577   2.197  -0.171  0.00  0.00           C+0
HETATM   75  S   UNK     0      -9.151   3.048   1.248  0.00  0.00           S+0
HETATM   76  C   UNK     0      -7.656   2.237   1.597  0.00  0.00           C+0
HETATM   77  N   UNK     0      -7.587   1.377   0.613  0.00  0.00           N+0
HETATM   78  H   UNK     0      -5.590   1.936   5.200  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.006   2.662   6.014  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.910   3.749   5.130  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.299   2.570   4.066  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.728   1.941   3.360  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.754   3.336  -0.022  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.209   4.150  -1.643  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.863   3.809  -1.457  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.158   2.806  -0.010  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.900   4.554   0.146  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.986   5.560  -0.294  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.777   0.813   0.214  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.068   1.975  -4.634  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.240   1.860  -4.316  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.600   1.600  -3.730  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.821  -0.350   0.753  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.557  -1.710   3.692  0.00  0.00           H+0
HETATM   95  H   UNK     0      15.134  -2.089   2.379  0.00  0.00           H+0
HETATM   96  H   UNK     0      15.087  -0.387   3.164  0.00  0.00           H+0
HETATM   97  H   UNK     0      14.828  -1.857   4.080  0.00  0.00           H+0
HETATM   98  H   UNK     0      15.451  -0.414   0.994  0.00  0.00           H+0
HETATM   99  H   UNK     0      16.174   0.430  -0.976  0.00  0.00           H+0
HETATM  100  H   UNK     0      14.656  -0.170  -1.699  0.00  0.00           H+0
HETATM  101  H   UNK     0      14.835   3.804  -1.778  0.00  0.00           H+0
HETATM  102  H   UNK     0      14.045   2.566  -2.900  0.00  0.00           H+0
HETATM  103  H   UNK     0      15.791   2.553  -2.599  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.931  -1.979   4.181  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.277   0.585  -1.411  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.876   0.813   1.700  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.922  -1.412  -0.163  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.655  -1.733  -2.137  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.616  -4.462  -1.689  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.823  -3.045  -2.407  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.841  -3.149  -0.636  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.258  -2.936  -2.761  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.768  -2.978   1.816  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.678  -6.303  -0.611  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.968  -1.372   0.881  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.014  -3.224   1.293  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.800  -4.342   0.650  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.322  -3.105   1.897  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.666  -0.554  -1.005  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.689  -1.637  -0.019  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.485  -0.492   0.771  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.201  -2.380  -1.976  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.276  -1.370  -1.985  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.467   2.324  -0.820  0.00  0.00           H+0
CONECT    1    2   78   79   80                                             
CONECT    2    1    3   81                                                  
CONECT    3    2    4   76                                                  
CONECT    4    3    5   82                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11   83                                             
CONECT    8    7    9   10   84                                             
CONECT    9    8   85   86   87                                             
CONECT   10    8   88                                                       
CONECT   11    7   12   89                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   90                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20   47                                                  
CONECT   20   19   21   91                                                  
CONECT   21   20   22   92                                                  
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   93                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34   94                                                  
CONECT   34   33   95   96   97                                             
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   98                                                  
CONECT   38   37   39   99  100                                             
CONECT   39   38   40   41                                                  
CONECT   40   39  101  102  103                                             
CONECT   41   39                                                            
CONECT   42   28   43  104                                                  
CONECT   43   42   26                                                       
CONECT   44   25   45  105                                                  
CONECT   45   44   23                                                       
CONECT   46   22   47                                                       
CONECT   47   46   48   19                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50  106                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   48                                                       
CONECT   53   51   54   57  107                                             
CONECT   54   53   55   56  108                                             
CONECT   55   54  109  110  111                                             
CONECT   56   54  112                                                       
CONECT   57   53   58  113                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   64                                                  
CONECT   61   60   62  114                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63   60                                                       
CONECT   65   63   66   70  115                                             
CONECT   66   65   67   68   69                                             
CONECT   67   66  116  117  118                                             
CONECT   68   66  119  120  121                                             
CONECT   69   66  122                                                       
CONECT   70   65   71  123                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   77                                                  
CONECT   74   73   75  124                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77    3                                                  
CONECT   77   76   73                                                       
CONECT   78    1                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    2                                                            
CONECT   82    4                                                            
CONECT   83    7                                                            
CONECT   84    8                                                            
CONECT   85    9                                                            
CONECT   86    9                                                            
CONECT   87    9                                                            
CONECT   88   10                                                            
CONECT   89   11                                                            
CONECT   90   15                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   31                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   42                                                            
CONECT  105   44                                                            
CONECT  106   49                                                            
CONECT  107   53                                                            
CONECT  108   54                                                            
CONECT  109   55                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
CONECT  114   61                                                            
CONECT  115   65                                                            
CONECT  116   67                                                            
CONECT  117   67                                                            
CONECT  118   67                                                            
CONECT  119   68                                                            
CONECT  120   68                                                            
CONECT  121   68                                                            
CONECT  122   69                                                            
CONECT  123   70                                                            
CONECT  124   74                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  262    0
END
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3D PDB for NP0004585 (YM-266183)

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SMILES for NP0004585 (YM-266183)
[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC1=N2)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])[C@@]([H])(O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0004585 (YM-266183)
InChI=1S/C48H47N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-18,20-21,32-33,35,63-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9-/t20-,21+,32+,33+,35+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2E)-2-{[(2-{2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-12,29-bis(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-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 FormulaC48H47N13O10S6
Average Mass1158.3500 Da
Monoisotopic Mass1157.18931 Da
IUPAC Name(2E)-2-[(2-{2-[(12R,19S,26Z,29R)-26-ethylidene-12-[(1R)-1-hydroxyethyl]-29-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-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-12-[(1R)-1-hydroxyethyl]-29-[(1S)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-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
C\C=C(\NC(=O)C1=CSC(=N1)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=CS1)C(=O)NC(C(C)O)C(=O)N\C(=C/C)C1=NC(=CS1)C(=O)NC(C1=NC(=CS1)C(=O)NC(C(C)O)C1=NC2=CS1)C(C)(C)O)C(=O)NCC(C)=O
InChI Identifier
InChI=1S/C48H47N13O10S6/c1-8-23(36(65)49-12-19(3)62)51-37(66)27-15-74-45(56-27)31-18-75-44(58-31)25-11-10-22-34(50-25)26-13-76-46(53-26)33(21(5)64)60-39(68)29-17-77-47(57-29)35(48(6,7)71)61-40(69)30-16-73-43(55-30)24(9-2)52-41(70)32(20(4)63)59-38(67)28-14-72-42(22)54-28/h8-11,13-18,20-21,32-33,35,63-64,71H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b23-8+,24-9-
InChI KeyQFPBQHRZGAWLEX-AUVWRIHKSA-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
logP4ALOGPS
logP2.75ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)10.66ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area342.59 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity316.7 m³·mol⁻¹ChemAxon
Polarizability118.41 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA004060  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443973  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101237083  
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  ]