Np mrd loader

Showing NP-Card for Nocathiacin III (NP0004605)

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Record Information
Version1.0
Created at2020-12-09 02:03:05 UTC
Updated at2021-07-15 16:49:38 UTC
NP-MRD IDNP0004605
Secondary Accession NumbersNone
Natural Product Identification
Common NameNocathiacin III
Provided ByNPAtlasNPAtlas Logo
DescriptionN-(carbamoylcarbonyl)-2-[(1S,18S,21E,28S,29S,30S)-9,16,19,26,30,46,52-heptahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2²⁹,⁴⁰.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]Heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazole-4-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Nocathiacin III is found in Amycolatopsis fastidiosa, Nocardia and Nocardia sp. WW-12651(ATCC 202099). It was first documented in 2003 (PMID: 12760678). Based on a literature review very few articles have been published on N-(carbamoylcarbonyl)-2-[(1S,18S,21E,28S,29S,30S)-9,16,19,26,30,46,52-heptahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2²⁹,⁴⁰.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]Heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazole-4-carboximidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004605 (Nocathiacin III)


  Mrv1652307012117533D          

127137  0  0  0  0            999 V2000
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 71124  1  0  0  0  0
 75125  1  0  0  0  0
 82126  1  0  0  0  0
 86127  1  0  0  0  0
M  END
Download

3D MOL for NP0004605 (Nocathiacin III)

     RDKit          3D

127137  0  0  0  0  0  0  0  0999 V2000
   -4.2161    9.1883    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5449    5.4973   -1.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    4.3982   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5546    4.4941    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4254    5.1437    0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    2.8450    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
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 75125  1  0
 82126  1  0
 86127  1  0
M  END
Download

3D SDF for NP0004605 (Nocathiacin III)


  Mrv1652307012117533D          

127137  0  0  0  0            999 V2000
   -4.2161    9.1883    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6797    4.3982   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1739    4.0614    0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5916   -4.1618   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252   -4.4259   -2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4884   -4.8936   -3.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9845   -4.2703   -1.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0864   -3.9687   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3324   -3.8579    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1126   -3.7526    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473   -3.3181    2.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8963   -3.8975    0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399   -4.9699   -3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133   -4.3116   -2.8294 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -2.0750   -1.1922 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -1.1760   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.4758   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -1.5010   -2.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -2.0090   -1.7731 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -2.1660   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -1.8249    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -2.5614    1.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8241   -3.3217    0.7133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2074   -2.9991   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2707   -3.8866   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -4.8056   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217   -4.7639   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3297   -5.8716   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8635   -7.0200   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3731   -0.8112    0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7449    0.5386    0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5779    1.3497   -0.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4174    2.7712   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    3.7922    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7757    4.4668    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    5.7265    1.6619 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3731    4.2885   -0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.5408    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    0.2408    0.8153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    0.2746    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6994    0.8396    1.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -1.4013    1.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8844    6.2007    0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0594    0.4776    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C([H])C(O[H])=C(N=C4C4=C([H])SC1=N4)C1=NC(=C([H])S1)C(=O)N([H])C(=O)C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[H])C(=O)OC3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H41N13O17S5/c1-16(65)30-43(73)61-31(17(2)78-3)47-56-25(14-84-47)41(71)62-34-37-36(67)51(76)80-8-18-5-4-6-27-29(18)20(9-79-37)35(64(27)77)50(75)81-10-21(53-39(69)23-13-86-49(34)58-23)46-54-22(11-83-46)32-19(45-55-24(12-82-45)40(70)60-30)7-28(66)33(59-32)48-57-26(15-85-48)42(72)63-44(74)38(52)68/h4-7,11-16,21,30,34,36-37,65-67,77H,8-10H2,1-3H3,(H2,52,68)(H,53,69)(H,60,70)(H,61,73)(H,62,71)(H,63,72,74)/b31-17+/t16-,21+,30+,34+,36+,37+/m1/s1

> <INCHI_KEY>
PPYHMCZUBYBPFZ-XPEXILJUSA-N

> <FORMULA>
C51H41N13O17S5

> <MOLECULAR_WEIGHT>
1268.26

> <EXACT_MASS>
1267.134692782

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
123.55086120132867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-2-({2-[(1S,18S,21E,28S,29S,30S)-9,30,52-trihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)acetamide

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
-0.23275688599999933

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.6619414953663565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.465516393972593

> <JCHEM_PKA_STRONGEST_BASIC>
-4.25387506846755

> <JCHEM_POLAR_SURFACE_AREA>
439.90999999999997

> <JCHEM_REFRACTIVITY>
319.7861000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-2-({2-[(1S,18S,21E,28S,29S,30S)-9,30,52-trihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004605 (Nocathiacin III)

     RDKit          3D

127137  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0004605 (Nocathiacin III)

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      -4.216   9.188   0.096  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.596   7.982   0.501  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.587   7.376  -0.235  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.509   8.246  -0.836  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.584   6.031  -0.402  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.545   5.497  -1.145  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.680   4.398  -0.957  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.640   3.586  -1.952  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.174   4.061   0.199  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.229   4.865   1.433  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.555   4.494   2.662  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.056   6.203   1.157  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.565   4.180  -0.147  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.729   4.040   0.609  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.425   5.144   0.879  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.388   2.845   1.202  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.643   2.729   2.581  0.00  0.00           C+0
HETATM   18  S   UNK     0       4.521   1.265   2.654  0.00  0.00           S+0
HETATM   19  C   UNK     0       4.529   0.870   0.965  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.866   1.869   0.478  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.213  -0.241   0.256  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.618  -0.237   0.435  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.436  -1.163  -0.220  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.816  -1.120  -0.016  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.867  -2.087  -1.044  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.723  -3.062  -1.742  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.008  -3.242  -1.733  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.592  -4.162  -2.418  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.025  -4.426  -2.426  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.488  -4.894  -3.573  0.00  0.00           O+0
HETATM   31  N   UNK     0      11.985  -4.270  -1.446  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.086  -3.969  -0.111  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.332  -3.858   0.331  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.113  -3.753   0.917  0.00  0.00           C+0
HETATM   35  N   UNK     0      11.547  -3.318   2.237  0.00  0.00           N+0
HETATM   36  O   UNK     0       9.896  -3.898   0.811  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.740  -4.970  -3.186  0.00  0.00           C+0
HETATM   38  S   UNK     0       7.213  -4.312  -2.829  0.00  0.00           S+0
HETATM   39  N   UNK     0       5.559  -2.075  -1.192  0.00  0.00           N+0
HETATM   40  C   UNK     0       4.706  -1.176  -0.562  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.268  -1.476  -0.866  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.678  -1.501  -2.128  0.00  0.00           C+0
HETATM   43  S   UNK     0       1.089  -2.009  -1.773  0.00  0.00           S+0
HETATM   44  C   UNK     0       1.230  -2.166  -0.091  0.00  0.00           C+0
HETATM   45  N   UNK     0       2.471  -1.825   0.124  0.00  0.00           N+0
HETATM   46  C   UNK     0       0.406  -2.561   1.097  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.824  -3.322   0.713  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.207  -2.999  -0.578  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.876  -3.763  -1.505  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.365  -3.949  -2.679  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.161  -4.428  -1.321  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.271  -3.887  -0.699  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.258  -4.806  -0.731  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.522  -4.764  -0.263  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.330  -5.872  -0.436  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.864  -7.020  -1.081  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.579  -7.078  -1.563  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.777  -5.945  -1.376  0.00  0.00           C+0
HETATM   59  N   UNK     0      -3.504  -5.676  -1.718  0.00  0.00           N+0
HETATM   60  O   UNK     0      -2.707  -6.609  -2.398  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.159  -3.597   0.430  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.435  -2.558  -0.459  0.00  0.00           O+0
HETATM   63  C   UNK     0      -7.715  -1.255  -0.094  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.655  -0.574  -0.629  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.854  -0.677   0.968  0.00  0.00           C+0
HETATM   66  O   UNK     0      -7.202  -1.303   2.163  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.373  -0.811   0.641  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.234  -1.681  -0.400  0.00  0.00           O+0
HETATM   69  C   UNK     0      -4.213  -2.555  -0.151  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.745   0.539   0.498  0.00  0.00           C+0
HETATM   71  N   UNK     0      -5.578   1.350  -0.396  0.00  0.00           N+0
HETATM   72  C   UNK     0      -6.144   2.602  -0.069  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.417   2.771  -0.223  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.408   3.792   0.451  0.00  0.00           C+0
HETATM   75  C   UNK     0      -5.776   4.467   1.608  0.00  0.00           C+0
HETATM   76  S   UNK     0      -4.618   5.726   1.662  0.00  0.00           S+0
HETATM   77  C   UNK     0      -3.735   5.333   0.219  0.00  0.00           C+0
HETATM   78  N   UNK     0      -4.373   4.289  -0.190  0.00  0.00           N+0
HETATM   79  C   UNK     0      -3.339   0.541   0.033  0.00  0.00           C+0
HETATM   80  N   UNK     0      -2.375   0.241   0.815  0.00  0.00           N+0
HETATM   81  C   UNK     0      -1.111   0.275   0.427  0.00  0.00           C+0
HETATM   82  C   UNK     0      -0.911   0.656  -0.883  0.00  0.00           C+0
HETATM   83  S   UNK     0      -2.537   0.922  -1.414  0.00  0.00           S+0
HETATM   84  C   UNK     0      -0.081  -0.078   1.448  0.00  0.00           C+0
HETATM   85  O   UNK     0       0.699   0.840   1.938  0.00  0.00           O+0
HETATM   86  N   UNK     0       0.129  -1.401   1.956  0.00  0.00           N+0
HETATM   87  H   UNK     0      -4.978   9.430   0.874  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.783   9.044  -0.854  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.526  10.035   0.035  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.309   9.045  -0.100  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.944   8.734  -1.733  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.610   7.667  -1.065  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.370   6.067  -2.073  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.038   3.008   0.467  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.321   4.807   1.599  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.029   4.663   3.597  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.886   3.466   2.544  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.440   5.154   2.739  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.884   6.201   0.591  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.723   4.452  -1.186  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.383   3.374   3.406  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.059   0.478   1.115  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.201  -0.420   0.602  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.012  -4.468  -1.885  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.235  -3.877   3.046  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.145  -2.489   2.376  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.027  -5.811  -3.840  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.162  -1.260  -3.090  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.050  -3.260   1.681  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.710  -4.431   0.886  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.604  -3.037   1.483  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.352  -5.869  -0.072  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.477  -7.891  -1.223  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.143  -7.908  -2.063  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.028  -7.086  -3.219  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.537  -3.343   1.301  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.152  -3.891   0.873  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.138   0.389   1.106  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.431  -1.260   2.771  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.937  -1.325   1.553  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.011  -2.593   0.966  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.287  -2.032  -0.539  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.803   0.962   1.556  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.774   0.957  -1.365  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.587   4.274   2.309  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.011   0.785  -1.484  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.092  -1.575   3.005  0.00  0.00           H+0
CONECT    1    2   87   88   89                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3   90   91   92                                             
CONECT    5    3    6   77                                                  
CONECT    6    5    7   93                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   94                                             
CONECT   10    9   11   12   95                                             
CONECT   11   10   96   97   98                                             
CONECT   12   10   99                                                       
CONECT   13    9   14  100                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18  101                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22   40                                                  
CONECT   22   21   23  102                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23  103                                                       
CONECT   25   23   26   39                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32  104                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34  105  106                                                  
CONECT   36   34                                                            
CONECT   37   28   38  107                                                  
CONECT   38   37   26                                                       
CONECT   39   25   40                                                       
CONECT   40   39   41   21                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43  108                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   41                                                       
CONECT   46   44   47   86  109                                             
CONECT   47   46   48  110  111                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   59                                                  
CONECT   52   51   53   69                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   61                                                  
CONECT   55   54   56  112                                                  
CONECT   56   55   57  113                                                  
CONECT   57   56   58  114                                                  
CONECT   58   57   59   53                                                  
CONECT   59   58   60   51                                                  
CONECT   60   59  115                                                       
CONECT   61   54   62  116  117                                             
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67  118                                             
CONECT   66   65  119                                                       
CONECT   67   65   68   70  120                                             
CONECT   68   67   69                                                       
CONECT   69   68   52  121  122                                             
CONECT   70   67   71   79  123                                             
CONECT   71   70   72  124                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   78                                                  
CONECT   75   74   76  125                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78    5                                                  
CONECT   78   77   74                                                       
CONECT   79   70   80   83                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   84                                                  
CONECT   82   81   83  126                                                  
CONECT   83   82   79                                                       
CONECT   84   81   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   46  127                                                  
CONECT   87    1                                                            
CONECT   88    1                                                            
CONECT   89    1                                                            
CONECT   90    4                                                            
CONECT   91    4                                                            
CONECT   92    4                                                            
CONECT   93    6                                                            
CONECT   94    9                                                            
CONECT   95   10                                                            
CONECT   96   11                                                            
CONECT   97   11                                                            
CONECT   98   11                                                            
CONECT   99   12                                                            
CONECT  100   13                                                            
CONECT  101   17                                                            
CONECT  102   22                                                            
CONECT  103   24                                                            
CONECT  104   31                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   37                                                            
CONECT  108   42                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   55                                                            
CONECT  113   56                                                            
CONECT  114   57                                                            
CONECT  115   60                                                            
CONECT  116   61                                                            
CONECT  117   61                                                            
CONECT  118   65                                                            
CONECT  119   66                                                            
CONECT  120   67                                                            
CONECT  121   69                                                            
CONECT  122   69                                                            
CONECT  123   70                                                            
CONECT  124   71                                                            
CONECT  125   75                                                            
CONECT  126   82                                                            
CONECT  127   86                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  274    0
END
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3D PDB for NP0004605 (Nocathiacin III)

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SMILES for NP0004605 (Nocathiacin III)
[H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C([H])C(O[H])=C(N=C4C4=C([H])SC1=N4)C1=NC(=C([H])S1)C(=O)N([H])C(=O)C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[H])C(=O)OC3([H])[H]
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INCHI for NP0004605 (Nocathiacin III)
InChI=1S/C51H41N13O17S5/c1-16(65)30-43(73)61-31(17(2)78-3)47-56-25(14-84-47)41(71)62-34-37-36(67)51(76)80-8-18-5-4-6-27-29(18)20(9-79-37)35(64(27)77)50(75)81-10-21(53-39(69)23-13-86-49(34)58-23)46-54-22(11-83-46)32-19(45-55-24(12-82-45)40(70)60-30)7-28(66)33(59-32)48-57-26(15-85-48)42(72)63-44(74)38(52)68/h4-7,11-16,21,30,34,36-37,65-67,77H,8-10H2,1-3H3,(H2,52,68)(H,53,69)(H,60,70)(H,61,73)(H,62,71)(H,63,72,74)/b31-17+/t16-,21+,30+,34+,36+,37+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-(Carbamoylcarbonyl)-2-[(1S,18S,21E,28S,29S,30S)-9,16,19,26,30,46,52-heptahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2,.1,.1,.1,.1,.1,.0,.0,]heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazole-4-carboximidateGenerator
Chemical FormulaC51H41N13O17S5
Average Mass1268.2600 Da
Monoisotopic Mass1267.13469 Da
IUPAC Name2-oxo-2-({2-[(1S,18S,21E,28S,29S,30S)-9,30,52-trihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)acetamide
Traditional Name2-oxo-2-({2-[(1S,18S,21E,28S,29S,30S)-9,30,52-trihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)acetamide
CAS Registry NumberNot Available
SMILES
CO\C(C)=C1\NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=CC(O)=C(N=C2C2=CSC(=N2)[C@@H]2COC(=O)C3=C4CO[C@H]([C@H](O)C(=O)OCC5=C4C(=CC=C5)N3O)[C@H](NC(=O)C3=CSC1=N3)C1=NC(=CS1)C(=O)N2)C1=NC(=CS1)C(=O)NC(=O)C(N)=O)[C@@H](C)O
InChI Identifier
InChI=1S/C51H41N13O17S5/c1-16(65)30-43(73)61-31(17(2)78-3)47-56-25(14-84-47)41(71)62-34-37-36(67)51(76)80-8-18-5-4-6-27-29(18)20(9-79-37)35(64(27)77)50(75)81-10-21(53-39(69)23-13-86-49(34)58-23)46-54-22(11-83-46)32-19(45-55-24(12-82-45)40(70)60-30)7-28(66)33(59-32)48-57-26(15-85-48)42(72)63-44(74)38(52)68/h4-7,11-16,21,30,34,36-37,65-67,77H,8-10H2,1-3H3,(H2,52,68)(H,53,69)(H,60,70)(H,61,73)(H,62,71)(H,63,72,74)/b31-17+/t16-,21+,30+,34+,36+,37+/m1/s1
InChI KeyPPYHMCZUBYBPFZ-XPEXILJUSA-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 fastidiosaBacteria
NocardiaNPAtlas
Nocardia sp. WW-12651(ATCC 202099)Bacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids and derivatives  
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
    • 

  • Indolecarboxylic acid derivative
    • 

  • 3-alkylindole
    • 

  • Indole or derivatives
    • 

  • Indole
    • 

  • Hydroxypyridine
    • 

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

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Pyridine
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Heteroaromatic compound
    • 

  • Cyclic carboximidic acid
    • 

  • Thiazole
    • 

  • Pyrrole
    • 

  • Azole
    • 

  • N-acylimine
    • 

  • Secondary alcohol
    • 

  • Primary carboxylic acid amide
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Polyol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP2.54ALOGPS
logP-0.23ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)6.47ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area439.91 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity319.79 m³·mol⁻¹ChemAxon
Polarizability123.55 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004612  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440116  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584379  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li W, Leet JE, Ax HA, Gustavson DR, Brown DM, Turner L, Brown K, Clark J, Yang H, Fung-Tomc J, Lam KS: Nocathiacins, new thiazolyl peptide antibiotics from Nocardia sp. I. Taxonomy, fermentation and biological activities. J Antibiot (Tokyo). 2003 Mar;56(3):226-31. doi: 10.7164/antibiotics.56.226. [PubMed:12760678  ]