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Showing NP-Card for Kurstakin 4 (NP0003528)

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Record Information
Version2.0
Created at2020-12-09 00:44:57 UTC
Updated at2021-07-15 16:46:39 UTC
NP-MRD IDNP0003528
Secondary Accession NumbersNone
Natural Product Identification
Common NameKurstakin 4
Provided ByNPAtlasNPAtlas Logo
DescriptionN-{2-hydroxy-1-[({[1-({5,8,11-trihydroxy-3,6-bis[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1H-imidazol-2-yl)methyl]-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl}-11-methyldodecanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Kurstakin 4 is found in Bacillus. Based on a literature review very few articles have been published on N-{2-hydroxy-1-[({[1-({5,8,11-trihydroxy-3,6-bis[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1H-imidazol-2-yl)methyl]-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl}-11-methyldodecanimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003528 (Kurstakin 4)


  Mrv1652307012117093D          

131132  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0003528 (Kurstakin 4)

     RDKit          3D

131132  0  0  0  0  0  0  0  0999 V2000
   12.9095   -1.4825   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5820    4.0090    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    3.8903   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003528 (Kurstakin 4)


  Mrv1652307012117093D          

131132  0  0  0  0            999 V2000
   12.9095   -1.4825   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2474   -0.5227   -2.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5396   -0.5030   -2.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5308   -1.3517   -1.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4122   -1.7730   -2.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6388   -1.8908   -0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5222   -0.9709    0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9040   -0.9055   -0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7712   -0.0120    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0621    0.2689   -0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4416    0.5245    1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311   -2.1743    0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5978   -2.0213    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7548   -2.4494    3.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8746   -1.8248    4.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7333   -2.6094    5.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7433   -2.2768    7.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393   -3.5362    5.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659   -0.1647    2.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483    1.0353    2.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246    1.7631    3.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    1.6066    1.5461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4072    3.1010    1.8386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7187    3.8210    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    4.0619    2.9360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6062    4.7248    2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5356    4.9247    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3836    4.3635    0.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    1.5918    0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    1.3707   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    2.3472   -1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -2.7334   -0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7259   -2.9481    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -2.2167    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2221   -0.4485   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2257   -2.1364   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4151   -1.8900    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9493   -1.6372   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -3.2623    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242   -3.1269   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281   -2.1213    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086    0.0246    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3218    0.5938   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837   -0.9232    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9754   -0.2217   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809    1.3358    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738    1.2167    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6432    2.3999   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488    2.1048   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    4.4877   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057    3.9693    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4521    5.0507    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    3.3620    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    4.4945   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    4.4340   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841    2.7648   -2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    1.9686   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250    1.7092    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    2.2159   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314   -0.1380   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -2.2880   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -3.8776   -2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -3.8714   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -2.6398   -4.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -1.0602   -2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6070    2.0092   -3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    1.3375   -3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7218   -0.4261   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2740   -1.9056   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4936    1.2043   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6369   -0.5210   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6953   -2.7053    2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3608    5.0156    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4701   -3.7361   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -3.6227    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -1.9696    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600   -3.3885    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -2.3955    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=NC([H])=C([H])N1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H67N11O12/c1-23(2)12-10-8-6-5-7-9-11-13-33(56)52-35(25(4)53)40(62)46-21-34(57)47-24(3)36(58)51-29-22-64-41(63)27(15-17-31(43)55)49-37(59)26(14-16-30(42)54)48-38(60)28(50-39(29)61)20-32-44-18-19-45-32/h18-19,23-29,35,53H,5-17,20-22H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,45)(H,46,62)(H,47,57)(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,56)/t24-,25-,26+,27+,28+,29-,35+/m1/s1

> <INCHI_KEY>
HDSHTQMHVLVTSB-UHFFFAOYSA-N

> <FORMULA>
C41H67N11O12

> <MOLECULAR_WEIGHT>
906.052

> <EXACT_MASS>
905.497066641

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.97092458180948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2R)-1-[({[(1R)-1-{[(3S,6S,9S,12R)-3,6-bis(2-carbamoylethyl)-9-[(1H-imidazol-2-yl)methyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]-11-methyldodecanamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-3.332656103

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.780805536354892

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266948440686043

> <JCHEM_PKA_STRONGEST_BASIC>
6.514625131437178

> <JCHEM_POLAR_SURFACE_AREA>
365.09

> <JCHEM_REFRACTIVITY>
225.9005000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2R)-1-[({[(1R)-1-{[(3S,6S,9S,12R)-3,6-bis(2-carbamoylethyl)-9-(1H-imidazol-2-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]-11-methyldodecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003528 (Kurstakin 4)

     RDKit          3D

131132  0  0  0  0  0  0  0  0999 V2000
   12.9095   -1.4825   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4124   -1.5021   -0.5573 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9609   -2.5887    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622   -0.1328   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693   -0.1056    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003528 (Kurstakin 4)

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      12.909  -1.482  -0.651  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.412  -1.502  -0.557  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.961  -2.589   0.385  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.962  -0.133  -0.022  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.469  -0.106   0.088  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.016   1.231   0.621  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.473   2.342  -0.283  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.033   3.708   0.080  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.582   4.009   0.076  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.827   3.890  -1.189  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.592   2.562  -1.782  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.691   1.692  -0.919  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.540   0.322  -1.461  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.311  -0.050  -2.369  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.558  -0.526  -0.965  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.264  -1.884  -1.335  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.342  -1.864  -2.503  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.243  -0.738  -3.124  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.594  -2.950  -2.968  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.756  -2.845  -4.120  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.686  -1.862  -4.098  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.018  -1.754  -5.156  0.00  0.00           O+0
HETATM   23  N   UNK     0       0.344  -1.015  -3.032  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.744  -0.052  -3.167  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.179   1.318  -2.914  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.909  -0.341  -2.323  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.852  -1.346  -1.534  0.00  0.00           O+0
HETATM   28  N   UNK     0      -3.061   0.455  -2.379  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.244   0.167  -1.573  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.247  -0.523  -2.552  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.540  -0.503  -2.135  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.531  -1.352  -1.863  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.412  -1.773  -2.652  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.639  -1.891  -0.437  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.522  -0.971   0.310  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.904  -0.906  -0.402  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.771  -0.012   0.359  0.00  0.00           C+0
HETATM   38  N   UNK     0     -12.062   0.269  -0.161  0.00  0.00           N+0
HETATM   39  O   UNK     0     -10.442   0.525   1.454  0.00  0.00           O+0
HETATM   40  N   UNK     0      -6.331  -2.174   0.034  0.00  0.00           N+0
HETATM   41  C   UNK     0      -5.598  -2.021   1.181  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.342  -2.402   1.066  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.850  -1.538   2.533  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.755  -2.449   3.347  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.875  -1.825   4.729  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.733  -2.609   5.613  0.00  0.00           C+0
HETATM   47  N   UNK     0      -7.743  -2.277   7.016  0.00  0.00           N+0
HETATM   48  O   UNK     0      -8.439  -3.536   5.184  0.00  0.00           O+0
HETATM   49  N   UNK     0      -6.266  -0.165   2.652  0.00  0.00           N+0
HETATM   50  C   UNK     0      -5.548   1.035   2.619  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.625   1.763   3.689  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.713   1.607   1.546  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.407   3.101   1.839  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.719   3.821   1.871  0.00  0.00           C+0
HETATM   55  N   UNK     0      -6.494   4.062   2.936  0.00  0.00           N+0
HETATM   56  C   UNK     0      -7.606   4.725   2.617  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.536   4.925   1.239  0.00  0.00           C+0
HETATM   58  N   UNK     0      -6.384   4.364   0.834  0.00  0.00           N+0
HETATM   59  N   UNK     0      -5.407   1.592   0.250  0.00  0.00           N+0
HETATM   60  C   UNK     0      -4.879   1.371  -1.012  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.937   2.347  -1.859  0.00  0.00           O+0
HETATM   62  C   UNK     0       3.726  -2.733  -0.253  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.726  -2.948   0.874  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.531  -2.217   0.254  0.00  0.00           O+0
HETATM   65  H   UNK     0      13.222  -0.449  -0.901  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.226  -2.136  -1.508  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.415  -1.890   0.228  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.949  -1.637  -1.556  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.825  -3.262   0.595  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.124  -3.127  -0.095  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.628  -2.121   1.336  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.409   0.025   0.970  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.322   0.594  -0.759  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.084  -0.923   0.744  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.975  -0.222  -0.917  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.581   1.336   1.609  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.974   1.217   0.896  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.643   2.400  -0.117  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.449   2.105  -1.344  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.585   4.488  -0.550  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.406   3.969   1.135  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.452   5.051   0.480  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.131   3.362   0.898  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.394   4.495  -1.967  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.837   4.434  -1.145  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.984   2.765  -2.736  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.423   1.969  -2.109  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.925   1.709   0.137  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.672   2.216  -0.978  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.931  -0.138  -0.205  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.256  -2.288  -1.723  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.652  -3.878  -2.447  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.311  -3.871  -4.338  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.451  -2.640  -4.988  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.834  -1.060  -2.125  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.127  -0.103  -4.228  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.607   2.009  -3.687  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.921   1.337  -3.114  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.364   1.682  -1.895  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.071   1.285  -3.012  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.977  -0.623  -0.882  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.870  -1.553  -2.697  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.049  -0.017  -3.530  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.174  -2.886  -0.468  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.701  -1.270   1.365  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.158   0.068   0.322  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.722  -0.426  -1.414  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.274  -1.906  -0.608  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.494   1.204  -0.158  0.00  0.00           H+0
HETATM  110  H   UNK     0     -12.637  -0.521  -0.584  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.774  -2.677  -0.799  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.855  -1.626   3.107  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.695  -2.705   2.890  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.201  -3.409   3.494  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.176  -0.762   4.660  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.813  -1.770   5.126  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.932  -2.681   7.567  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.498  -1.697   7.401  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.337  -0.088   2.800  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.734   1.111   1.519  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.853   3.209   2.767  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.853   3.497   0.963  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.361   5.016   3.303  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.288   5.441   0.682  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.047   4.350  -0.155  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.450   1.796   0.355  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.470  -3.736  -0.642  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.283  -3.623   1.637  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.871  -1.970   1.373  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.660  -3.389   0.502  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.533  -2.396   1.214  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3    4   68                                             
CONECT    3    2   69   70   71                                             
CONECT    4    2    5   72   73                                             
CONECT    5    4    6   74   75                                             
CONECT    6    5    7   76   77                                             
CONECT    7    6    8   78   79                                             
CONECT    8    7    9   80   81                                             
CONECT    9    8   10   82   83                                             
CONECT   10    9   11   84   85                                             
CONECT   11   10   12   86   87                                             
CONECT   12   11   13   88   89                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   90                                                  
CONECT   16   15   17   62   91                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   92                                                  
CONECT   20   19   21   93   94                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   95                                                  
CONECT   24   23   25   26   96                                             
CONECT   25   24   97   98   99                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29  100                                                  
CONECT   29   28   30   60  101                                             
CONECT   30   29   31  102  103                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40  104                                             
CONECT   35   34   36  105  106                                             
CONECT   36   35   37  107  108                                             
CONECT   37   36   38   39                                                  
CONECT   38   37  109  110                                                  
CONECT   39   37                                                            
CONECT   40   34   41  111                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49  112                                             
CONECT   44   43   45  113  114                                             
CONECT   45   44   46  115  116                                             
CONECT   46   45   47   48                                                  
CONECT   47   46  117  118                                                  
CONECT   48   46                                                            
CONECT   49   43   50  119                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   59  120                                             
CONECT   53   52   54  121  122                                             
CONECT   54   53   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57  123                                                  
CONECT   57   56   58  124                                                  
CONECT   58   57   54  125                                                  
CONECT   59   52   60  126                                                  
CONECT   60   59   61   29                                                  
CONECT   61   60                                                            
CONECT   62   16   63   64  127                                             
CONECT   63   62  128  129  130                                             
CONECT   64   62  131                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    5                                                            
CONECT   76    6                                                            
CONECT   77    6                                                            
CONECT   78    7                                                            
CONECT   79    7                                                            
CONECT   80    8                                                            
CONECT   81    8                                                            
CONECT   82    9                                                            
CONECT   83    9                                                            
CONECT   84   10                                                            
CONECT   85   10                                                            
CONECT   86   11                                                            
CONECT   87   11                                                            
CONECT   88   12                                                            
CONECT   89   12                                                            
CONECT   90   15                                                            
CONECT   91   16                                                            
CONECT   92   19                                                            
CONECT   93   20                                                            
CONECT   94   20                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   25                                                            
CONECT   99   25                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   30                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   40                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   49                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   58                                                            
CONECT  126   59                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  264    0
END
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3D PDB for NP0003528 (Kurstakin 4)

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SMILES for NP0003528 (Kurstakin 4)
[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=NC([H])=C([H])N1[H])C([H])([H])[H]
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INCHI for NP0003528 (Kurstakin 4)
InChI=1S/C41H67N11O12/c1-23(2)12-10-8-6-5-7-9-11-13-33(56)52-35(25(4)53)40(62)46-21-34(57)47-24(3)36(58)51-29-22-64-41(63)27(15-17-31(43)55)49-37(59)26(14-16-30(42)54)48-38(60)28(50-39(29)61)20-32-44-18-19-45-32/h18-19,23-29,35,53H,5-17,20-22H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,45)(H,46,62)(H,47,57)(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,56)/t24-,25-,26+,27+,28+,29-,35+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-{2-hydroxy-1-[({[1-({5,8,11-trihydroxy-3,6-bis[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1H-imidazol-2-yl)methyl]-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl}-11-methyldodecanimidateGenerator
Chemical FormulaC41H67N11O12
Average Mass906.0520 Da
Monoisotopic Mass905.49707 Da
IUPAC NameN-[(1S,2R)-1-[({[(1R)-1-{[(3S,6S,9S,12R)-3,6-bis(2-carbamoylethyl)-9-[(1H-imidazol-2-yl)methyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]-11-methyldodecanamide
Traditional NameN-[(1S,2R)-1-[({[(1R)-1-{[(3S,6S,9S,12R)-3,6-bis(2-carbamoylethyl)-9-(1H-imidazol-2-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]-11-methyldodecanamide
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(C)C(=O)NC1COC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC2=NC=CN2)NC1=O
InChI Identifier
InChI=1S/C41H67N11O12/c1-23(2)12-10-8-6-5-7-9-11-13-33(56)52-35(25(4)53)40(62)46-21-34(57)47-24(3)36(58)51-29-22-64-41(63)27(15-17-31(43)55)49-37(59)26(14-16-30(42)54)48-38(60)28(50-39(29)61)20-32-44-18-19-45-32/h18-19,23-29,35,53H,5-17,20-22H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,45)(H,46,62)(H,47,57)(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,56)
InChI KeyHDSHTQMHVLVTSB-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
BacillusNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Alpha-amino acid ester
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Cyclic carboximidic acid
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.51ALOGPS
logP-3.3ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)6.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area365.09 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity225.9 m³·mol⁻¹ChemAxon
Polarizability94.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA014969  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444302  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587274  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References