Np mrd loader

Showing NP-Card for Amythiamicin C (NP0022659)

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Record Information
Version2.0
Created at2021-01-06 07:51:05 UTC
Updated at2021-07-15 17:39:38 UTC
NP-MRD IDNP0022659
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmythiamicin C
Provided ByNPAtlasNPAtlas Logo
Description Amythiamicin C is found in Amycolatopsis sp. MI481-42F4. Amythiamicin C was first documented in 2010 (PMID: 20960446). Based on a literature review very few articles have been published on N-methyl-2-(16,23,30,33-tetrahydroxy-8-{4-[({1-hydroxy-4-oxo-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-3-yl}methoxy)carbonyl]-1,3-thiazol-2-yl}-21-methyl-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]Tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-18-yl)ethanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022659 (Amythiamicin C)


  Mrv1652307042108093D          

129138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0022659 (Amythiamicin C)

     RDKit          3D

129138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0022659 (Amythiamicin C)


  Mrv1652307042108093D          

129138  0  0  0  0            999 V2000
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   15.0100   -1.0679   -0.6701 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0516   -0.3103   -1.5346 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7414   -0.8705   -1.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4547   -0.4630   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2395    0.0294   -2.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879    0.9750    3.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    0.9896    4.1481 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.2473    1.8195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.0972    1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -0.1389    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -1.1994   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -0.8700   -1.7445 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1886    2.7389   -3.2555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    3.4055   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    2.5723   -1.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    4.6076   -0.9711 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2218    5.6491    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    4.1335    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    5.2378   -1.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    5.2836   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417    6.4316   -1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    4.1544   -1.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1510    4.5774   -1.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2229    3.6828   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2886    4.0882   -1.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479    2.2604   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2363    1.4900   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4937   -0.0032   -0.2216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8785    0.4225   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9846    1.6812   -0.9398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -0.2916   -0.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5681    0.7268    0.0205 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0059    1.1316    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784   -0.6882   -1.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974   -2.0215   -2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6864   -2.3402   -3.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5746   -2.8144   -0.8128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505   -3.7161   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -5.1386   -0.5139 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -4.4525   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105   -5.1178   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -6.2617   -2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -4.5934   -2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -5.9669   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -6.1196   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -4.2415    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -5.3797    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2570   -4.3783    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    0.2621    4.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    0.6742    5.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    0.9009    5.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876    1.5358   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    0.7883    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3796   -0.6829   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6127   -2.2755    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9480   -2.9217   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0232   -1.4082    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6884   -2.8749    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6812   -0.3705   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6328   -1.7216   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3110   -0.3854   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4302    1.1319    3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -2.0202   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([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)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C(SC1=N2)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=NC(=C([H])S1)C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H50N14O9S6/c1-20(2)35-47-59-30(18-78-47)45-56-27(15-75-45)38-23(9-10-24(53-38)44-60-31(19-76-44)50(72)73-14-26-49(71)64-11-7-8-32(64)41(69)55-26)43-57-29(17-74-43)40(68)54-25(12-33(65)51-6)46-63-37(22(5)79-46)42(70)62-36(21(3)4)48-58-28(16-77-48)39(67)52-13-34(66)61-35/h9-10,15-21,25-26,32,35-36H,7-8,11-14H2,1-6H3,(H,51,65)(H,52,67)(H,54,68)(H,55,69)(H,61,66)(H,62,70)/t25-,26-,32-,35-,36-/m0/s1

> <INCHI_KEY>
RVTQSVRTXQTCKX-UHFFFAOYSA-N

> <FORMULA>
C50H50N14O9S6

> <MOLECULAR_WEIGHT>
1183.4

> <EXACT_MASS>
1182.22094629

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
120.4567189857529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-[(18S,25S,35S)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.430844688666663

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.05719972865368

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.027470668030409

> <JCHEM_PKA_STRONGEST_BASIC>
0.3477593541342999

> <JCHEM_POLAR_SURFACE_AREA>
311.43999999999994

> <JCHEM_REFRACTIVITY>
319.98120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-[(18S,25S,35S)-25,35-diisopropyl-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022659 (Amythiamicin C)

     RDKit          3D

129138  0  0  0  0  0  0  0  0999 V2000
    0.2775   -5.5477   -2.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -5.4418   -1.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022659 (Amythiamicin C)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.278  -5.548  -2.450  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.255  -5.442  -1.110  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.240  -4.491  -0.761  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.664  -3.717  -1.641  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.748  -4.419   0.599  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.801  -3.343   0.826  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.211  -3.392   2.205  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.565  -2.336   3.056  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.667  -2.485   3.685  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.768  -1.087   3.274  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.299   0.060   3.838  0.00  0.00           C+0
HETATM   12  S   UNK     0      -1.926   1.091   3.893  0.00  0.00           S+0
HETATM   13  C   UNK     0      -0.786   0.024   3.208  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.494  -1.054   2.971  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.656   0.234   2.987  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.403   0.529   4.149  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.768   0.677   4.136  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.386   0.523   2.919  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.852   0.666   2.864  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.664   0.563   1.833  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.944   0.712   1.991  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.883   0.615   0.839  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.515   0.418  -0.328  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.240   0.747   1.065  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.242   0.685   0.097  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.290  -0.596  -0.691  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.484  -1.766   0.110  0.00  0.00           N+0
HETATM   28  C   UNK     0      11.753  -2.243   0.490  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.938  -2.808   1.585  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.892  -2.067  -0.440  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.194  -1.890   0.276  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.010  -1.068  -0.670  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.052  -0.310  -1.535  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.741  -0.871  -1.258  0.00  0.00           N+0
HETATM   35  C   UNK     0      11.455  -0.463  -1.634  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.239   0.029  -2.783  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.388   0.975   3.267  0.00  0.00           C+0
HETATM   38  S   UNK     0       5.925   0.990   4.148  0.00  0.00           S+0
HETATM   39  N   UNK     0       2.681   0.247   1.819  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.315   0.097   1.809  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.688  -0.139   0.462  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.020  -1.199  -0.362  0.00  0.00           C+0
HETATM   43  S   UNK     0       0.057  -0.870  -1.744  0.00  0.00           S+0
HETATM   44  C   UNK     0      -0.698   0.574  -1.204  0.00  0.00           C+0
HETATM   45  N   UNK     0      -0.187   0.720  -0.024  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.672   1.529  -1.831  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.163   1.379  -3.112  0.00  0.00           C+0
HETATM   48  S   UNK     0      -3.189   2.739  -3.256  0.00  0.00           S+0
HETATM   49  C   UNK     0      -2.938   3.406  -1.706  0.00  0.00           C+0
HETATM   50  N   UNK     0      -2.097   2.572  -1.161  0.00  0.00           N+0
HETATM   51  C   UNK     0      -3.445   4.608  -0.971  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.709   4.354   0.478  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.222   5.649   1.076  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.330   4.133   1.116  0.00  0.00           C+0
HETATM   55  N   UNK     0      -4.512   5.238  -1.697  0.00  0.00           N+0
HETATM   56  C   UNK     0      -5.875   5.284  -1.394  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.442   6.432  -1.374  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.776   4.154  -1.084  0.00  0.00           C+0
HETATM   59  N   UNK     0      -8.151   4.577  -1.180  0.00  0.00           N+0
HETATM   60  C   UNK     0      -9.223   3.683  -1.404  0.00  0.00           C+0
HETATM   61  O   UNK     0     -10.289   4.088  -1.994  0.00  0.00           O+0
HETATM   62  C   UNK     0      -9.148   2.260  -0.967  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.236   1.490  -0.586  0.00  0.00           C+0
HETATM   64  S   UNK     0      -9.494  -0.003  -0.222  0.00  0.00           S+0
HETATM   65  C   UNK     0      -7.878   0.423  -0.564  0.00  0.00           C+0
HETATM   66  N   UNK     0      -7.985   1.681  -0.940  0.00  0.00           N+0
HETATM   67  C   UNK     0      -6.537  -0.292  -0.515  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.568   0.727   0.021  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.155   0.193   0.157  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.006   1.132   1.408  0.00  0.00           C+0
HETATM   71  N   UNK     0      -6.278  -0.688  -1.881  0.00  0.00           N+0
HETATM   72  C   UNK     0      -6.197  -2.022  -2.356  0.00  0.00           C+0
HETATM   73  O   UNK     0      -6.686  -2.340  -3.502  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.558  -3.124  -1.588  0.00  0.00           C+0
HETATM   75  N   UNK     0      -4.575  -2.814  -0.813  0.00  0.00           N+0
HETATM   76  C   UNK     0      -3.950  -3.716  -0.090  0.00  0.00           C+0
HETATM   77  S   UNK     0      -4.794  -5.139  -0.514  0.00  0.00           S+0
HETATM   78  C   UNK     0      -5.925  -4.452  -1.624  0.00  0.00           C+0
HETATM   79  C   UNK     0      -7.011  -5.118  -2.415  0.00  0.00           C+0
HETATM   80  H   UNK     0      -0.399  -6.262  -2.994  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.217  -4.593  -2.995  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.303  -5.967  -2.467  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.132  -6.120  -0.387  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.958  -4.242   1.373  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.235  -5.380   0.938  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.369  -2.388   0.504  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.257  -4.378   2.643  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.334   0.262   4.165  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.871   0.674   5.107  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.357   0.901   5.005  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.188   1.536  -0.629  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.226   0.788   0.616  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.380  -0.683  -1.309  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.613  -2.276   0.414  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.948  -2.922  -1.153  0.00  0.00           H+0
HETATM   96  H   UNK     0      14.023  -1.408   1.263  0.00  0.00           H+0
HETATM   97  H   UNK     0      14.688  -2.875   0.460  0.00  0.00           H+0
HETATM   98  H   UNK     0      15.681  -0.371  -0.140  0.00  0.00           H+0
HETATM   99  H   UNK     0      15.633  -1.722  -1.321  0.00  0.00           H+0
HETATM  100  H   UNK     0      14.120   0.765  -1.287  0.00  0.00           H+0
HETATM  101  H   UNK     0      14.311  -0.385  -2.622  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.430   1.132   3.611  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.719  -2.020  -0.188  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.947   0.585  -3.859  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.579   5.343  -0.979  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.308   3.484   0.722  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.255   6.478   0.312  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.588   6.049   1.886  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.250   5.552   1.479  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.550   4.697   0.559  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.161   3.049   1.165  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.413   4.487   2.163  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.197   5.743  -2.588  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.590   3.338  -1.851  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.549   3.687  -0.105  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.328   5.611  -1.075  0.00  0.00           H+0
HETATM  117  H   UNK     0     -11.302   1.788  -0.539  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.657  -1.127   0.180  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.529   1.632  -0.609  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.821  -0.068  -0.855  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.162  -0.653   0.849  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.474   0.954   0.570  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.387   0.232   1.964  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.122   1.541   1.985  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.810   1.868   1.436  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.145   0.080  -2.581  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.954  -5.113  -1.843  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.761  -6.206  -2.566  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.079  -4.695  -3.428  0.00  0.00           H+0
CONECT    1    2   80   81   82                                             
CONECT    2    1    3   83                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   84   85                                             
CONECT    6    5    7   76   86                                             
CONECT    7    6    8   87                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   88                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   40                                                  
CONECT   16   15   17   89                                                  
CONECT   17   16   18   90                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   91   92                                             
CONECT   26   25   27   35   93                                             
CONECT   27   26   28   94                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34   95                                             
CONECT   31   30   32   96   97                                             
CONECT   32   31   33   98   99                                             
CONECT   33   32   34  100  101                                             
CONECT   34   33   35   30                                                  
CONECT   35   34   36   26                                                  
CONECT   36   35                                                            
CONECT   37   21   38  102                                                  
CONECT   38   37   19                                                       
CONECT   39   18   40                                                       
CONECT   40   39   41   15                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43  103                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   41                                                       
CONECT   46   44   47   50                                                  
CONECT   47   46   48  104                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   46                                                       
CONECT   51   49   52   55  105                                             
CONECT   52   51   53   54  106                                             
CONECT   53   52  107  108  109                                             
CONECT   54   52  110  111  112                                             
CONECT   55   51   56  113                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59  114  115                                             
CONECT   59   58   60  116                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   66                                                  
CONECT   63   62   64  117                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65   62                                                       
CONECT   67   65   68   71  118                                             
CONECT   68   67   69   70  119                                             
CONECT   69   68  120  121  122                                             
CONECT   70   68  123  124  125                                             
CONECT   71   67   72  126                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   78                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77    6                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   74                                                  
CONECT   79   78  127  128  129                                             
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    1                                                            
CONECT   83    2                                                            
CONECT   84    5                                                            
CONECT   85    5                                                            
CONECT   86    6                                                            
CONECT   87    7                                                            
CONECT   88   11                                                            
CONECT   89   16                                                            
CONECT   90   17                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   33                                                            
CONECT  102   37                                                            
CONECT  103   42                                                            
CONECT  104   47                                                            
CONECT  105   51                                                            
CONECT  106   52                                                            
CONECT  107   53                                                            
CONECT  108   53                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   54                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   58                                                            
CONECT  115   58                                                            
CONECT  116   59                                                            
CONECT  117   63                                                            
CONECT  118   67                                                            
CONECT  119   68                                                            
CONECT  120   69                                                            
CONECT  121   69                                                            
CONECT  122   69                                                            
CONECT  123   70                                                            
CONECT  124   70                                                            
CONECT  125   70                                                            
CONECT  126   71                                                            
CONECT  127   79                                                            
CONECT  128   79                                                            
CONECT  129   79                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  276    0
END
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3D PDB for NP0022659 (Amythiamicin C)

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SMILES for NP0022659 (Amythiamicin C)
[H]N(C(=O)C([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)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(N([H])C(=O)C2=C(SC1=N2)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=NC(=C([H])S1)C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]
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INCHI for NP0022659 (Amythiamicin C)
InChI=1S/C50H50N14O9S6/c1-20(2)35-47-59-30(18-78-47)45-56-27(15-75-45)38-23(9-10-24(53-38)44-60-31(19-76-44)50(72)73-14-26-49(71)64-11-7-8-32(64)41(69)55-26)43-57-29(17-74-43)40(68)54-25(12-33(65)51-6)46-63-37(22(5)79-46)42(70)62-36(21(3)4)48-58-28(16-77-48)39(67)52-13-34(66)61-35/h9-10,15-21,25-26,32,35-36H,7-8,11-14H2,1-6H3,(H,51,65)(H,52,67)(H,54,68)(H,55,69)(H,61,66)(H,62,70)/t25-,26-,32-,35-,36-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-Methyl-2-(16,23,30,33-tetrahydroxy-8-{4-[({1-hydroxy-4-oxo-3H,4H,6H,7H,8H,8ah-pyrrolo[1,2-a]pyrazin-3-yl}methoxy)carbonyl]-1,3-thiazol-2-yl}-21-methyl-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1,.1,.1,.1,.0,]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-18-yl)ethanimidateGenerator
Chemical FormulaC50H50N14O9S6
Average Mass1183.4000 Da
Monoisotopic Mass1182.22095 Da
IUPAC Name[(3S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-[(18S,25S,35S)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25,35-bis(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxylate
Traditional Name[(3S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl 2-[(18S,25S,35S)-25,35-diisopropyl-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxylate
CAS Registry NumberNot Available
SMILES
CNC(=O)CC1NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C(=O)OCC2NC(=O)C3CCCN3C2=O)C2=CSC(=N2)C2=CSC(=N2)C(NC(=O)CNC(=O)C2=CSC(=N2)C(NC(=O)C2=C(C)SC1=N2)C(C)C)C(C)C
InChI Identifier
InChI=1S/C50H50N14O9S6/c1-20(2)35-47-59-30(18-78-47)45-56-27(15-75-45)38-23(9-10-24(53-38)44-60-31(19-76-44)50(72)73-14-26-49(71)64-11-7-8-32(64)41(69)55-26)43-57-29(17-74-43)40(68)54-25(12-33(65)51-6)46-63-37(22(5)79-46)42(70)62-36(21(3)4)48-58-28(16-77-48)39(67)52-13-34(66)61-35/h9-10,15-21,25-26,32,35-36H,7-8,11-14H2,1-6H3,(H,51,65)(H,52,67)(H,54,68)(H,55,69)(H,61,66)(H,62,70)
InChI KeyRVTQSVRTXQTCKX-UHFFFAOYSA-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
Amycolatopsis sp. MI481-42F4NPAtlas
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassMacrolactams  
Sub ClassNot Available
Direct ParentMacrolactams  
Alternative Parents
Substituents
  • Macrolactam
    • 

  • Beta amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • 2-heteroaryl carboxamide
    • 

  • Thiazolecarboxylic acid or derivatives
    • 

  • 2,5-dioxopiperazine
    • 

  • Dioxopiperazine
    • 

  • N-alkylpiperazine
    • 

  • 2,4-disubstituted 1,3-thiazole
    • 

  • Piperazine
    • 

  • Pyridine
    • 

  • 1,4-diazinane
    • 

  • Pyrrolidine
    • 

  • Thiazole
    • 

  • Tertiary carboxylic acid amide
    • 

  • Heteroaromatic compound
    • 

  • Azole
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.83ALOGPS
logP4.43ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.03ChemAxon
pKa (Strongest Basic)0.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area311.44 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity319.98 m³·mol⁻¹ChemAxon
Polarizability120.46 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002919  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID172057  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound198794  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ammer C, Bach T: Total syntheses of the thiopeptides amythiamicin C and D. Chemistry. 2010 Dec 17;16(47):14083-93. doi: 10.1002/chem.201002144. [PubMed:20960446  ]