Np mrd loader

Showing NP-Card for Kurstakin 3 (NP0003527)

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Record Information
Version1.0
Created at2020-12-09 00:44:55 UTC
Updated at2021-07-15 16:46:39 UTC
NP-MRD IDNP0003527
Secondary Accession NumbersNone
Natural Product Identification
Common NameKurstakin 3
Provided ByNPAtlasNPAtlas Logo
Description Kurstakin 3 is found in Bacillus. It was first documented in 2000 (PMID: 11087590). 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}-10-methylundecanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003527 (Kurstakin 3)


  Mrv1652307012117093D          

128129  0  0  0  0            999 V2000
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    9.5821    0.9173   -2.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0003527 (Kurstakin 3)

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
   12.3661   -2.1925    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7484   -1.3064   -0.4312 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9914   -0.5504   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6395   -0.3001   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3671   -0.9694   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614    0.0470   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5821    0.9173   -2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388    1.9977   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003527 (Kurstakin 3)


  Mrv1652307012117093D          

128129  0  0  0  0            999 V2000
   12.3661   -2.1925    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7484   -1.3064   -0.4312 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9914   -0.5504   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6395   -0.3001   -0.7398 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3671   -0.9694   -1.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2614    0.0470   -1.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5821    0.9173   -2.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6388    1.9977   -2.8624 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3965    3.1193   -1.9553 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8665    3.0542   -0.6216 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5511    2.6286   -0.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9619    1.3366   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5123   -0.6029    0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5920   -1.0051    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3378   -2.2215   -0.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1993   -1.2010    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3467   -1.1834    1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9720   -0.1711   -0.5247 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1722    0.3005    0.3343 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1486   -0.7522    0.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8302   -1.3312   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6264   -2.5268   -0.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7877   -0.8581   -1.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3990    0.9137   -1.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1933    1.5038   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    1.0286   -2.6465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099    2.5279   -0.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8070    3.3986    0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2492    2.8894    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2231    1.6295    1.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6998    1.5045    3.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0526    2.7791    3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    3.5847    2.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    2.0814   -0.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.0936    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    2.7618   -0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894   -1.6660    0.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2045   -1.6044    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -2.8821    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201   -1.6755    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9254   -3.1613    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2954   -2.4809    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9868   -1.9229   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5899   -1.0693    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6635   -0.3690   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7361    0.4610    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    0.4360    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0256    0.2506   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4500   -1.5716   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111   -1.6913   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996    0.5207   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -0.6268   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283    0.2415   -3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6073    1.3770   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    1.5399   -3.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405    2.4216   -3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3129    3.8343   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642    3.8157   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833    2.6414    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.2012   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4112    2.8648    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    3.3892   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    1.1687    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.7705   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -2.7089    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -3.4436    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -2.8082    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.0723    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.3877    3.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    2.8415    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    2.2388    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    2.2797    3.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    2.0737    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509    2.0960    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458   -0.6738    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587   -0.0200    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524   -3.0195    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5265   -4.1472   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -3.7648   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -2.0935   -3.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277   -3.7262   -3.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5961   -2.1339   -5.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2690   -0.9832   -5.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -3.2587   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6503    1.1755   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0493    4.2170    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7584    0.5592    3.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4732    2.9828    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4345   -1.4286   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5916   -2.2044    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   -2.0008    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -3.6351    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003527

> <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])(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/C40H65N11O12/c1-22(2)11-9-7-5-6-8-10-12-32(55)51-34(24(4)52)39(61)45-20-33(56)46-23(3)35(57)50-28-21-63-40(62)26(14-16-30(42)54)48-36(58)25(13-15-29(41)53)47-37(59)27(49-38(28)60)19-31-43-17-18-44-31/h17-18,22-28,34,52H,5-16,19-21H2,1-4H3,(H2,41,53)(H2,42,54)(H,43,44)(H,45,61)(H,46,56)(H,47,59)(H,48,58)(H,49,60)(H,50,57)(H,51,55)/t23-,24+,25+,26-,27+,28+,34-/m0/s1

> <INCHI_KEY>
MQQKKYOHHVYHGJ-UHFFFAOYSA-N

> <FORMULA>
C40H65N11O12

> <MOLECULAR_WEIGHT>
892.025

> <EXACT_MASS>
891.481416577

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
92.74852062852159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2R)-1-[({[(1S)-1-{[(3S,6R,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]-10-methylundecanamide

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-3.777224768000001

> <ALOGPS_LOGS>
-4.57

> <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>
221.29950000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2R)-1-[({[(1S)-1-{[(3S,6R,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]-10-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003527 (Kurstakin 3)

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
   12.3661   -2.1925    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7484   -1.3064   -0.4312 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9914   -0.5504   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6395   -0.3001   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3671   -0.9694   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2614    0.0470   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5821    0.9173   -2.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388    1.9977   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    3.1193   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665    3.0542   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511    2.6286   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    1.3366   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153    0.6977   -1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    0.6817    0.5039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -0.6029    0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5920   -1.0051    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -0.3126    2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -2.1276    1.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -2.4968    2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003527 (Kurstakin 3)

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      12.366  -2.192   0.726  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.748  -1.306  -0.431  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.991  -0.550  -0.016  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.640  -0.300  -0.740  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.367  -0.969  -1.084  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.261   0.047  -1.326  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.582   0.917  -2.460  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.639   1.998  -2.862  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.396   3.119  -1.955  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.867   3.054  -0.622  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.551   2.629  -0.194  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.962   1.337  -0.477  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.115   0.698  -1.528  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.124   0.682   0.504  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.512  -0.603   0.252  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.592  -1.005   1.306  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.558  -0.313   2.353  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.761  -2.128   1.187  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.896  -2.497   2.272  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.927  -1.486   2.622  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.189  -1.718   3.644  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.726  -0.275   1.937  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.275   0.691   2.429  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.240   2.093   2.410  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.555   0.594   1.666  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.635  -0.199   0.725  0.00  0.00           O+0
HETATM   27  N   UNK     0      -2.624   1.416   2.063  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.936   1.462   1.471  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.477   0.028   1.457  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.180  -0.306   0.342  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.216  -1.124  -0.712  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.599  -1.001  -1.832  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.017  -2.377  -0.759  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.831  -3.263  -1.923  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.107  -2.809  -3.290  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.489  -2.417  -3.597  0.00  0.00           C+0
HETATM   37  N   UNK     0      -7.816  -1.812  -4.829  0.00  0.00           N+0
HETATM   38  O   UNK     0      -8.404  -2.618  -2.765  0.00  0.00           O+0
HETATM   39  N   UNK     0      -7.338  -2.221  -0.245  0.00  0.00           N+0
HETATM   40  C   UNK     0      -8.199  -1.201   0.143  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.347  -1.183   1.458  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.972  -0.171  -0.525  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.172   0.301   0.334  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.149  -0.752   0.659  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.830  -1.331  -0.506  0.00  0.00           C+0
HETATM   46  N   UNK     0     -12.626  -2.527  -0.379  0.00  0.00           N+0
HETATM   47  O   UNK     0     -11.788  -0.858  -1.671  0.00  0.00           O+0
HETATM   48  N   UNK     0      -8.399   0.914  -1.230  0.00  0.00           N+0
HETATM   49  C   UNK     0      -7.193   1.504  -1.515  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.665   1.029  -2.647  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.310   2.528  -0.924  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.807   3.399   0.130  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.249   2.889   1.408  0.00  0.00           C+0
HETATM   54  N   UNK     0      -7.223   1.630   1.838  0.00  0.00           N+0
HETATM   55  C   UNK     0      -7.700   1.504   3.086  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.053   2.779   3.467  0.00  0.00           C+0
HETATM   57  N   UNK     0      -7.776   3.585   2.457  0.00  0.00           N+0
HETATM   58  N   UNK     0      -4.933   2.081  -0.847  0.00  0.00           N+0
HETATM   59  C   UNK     0      -3.970   2.094   0.129  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.879   2.762  -0.120  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.689  -1.666   0.390  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.205  -1.604   1.789  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.070  -2.882   0.154  0.00  0.00           O+0
HETATM   64  H   UNK     0      11.720  -1.676   1.466  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.925  -3.161   0.373  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.295  -2.481   1.253  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.987  -1.923  -1.294  0.00  0.00           H+0
HETATM   68  H   UNK     0      14.590  -1.069   0.756  0.00  0.00           H+0
HETATM   69  H   UNK     0      14.664  -0.369  -0.872  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.736   0.461   0.386  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.573   0.436   0.075  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.026   0.251  -1.645  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.450  -1.572  -2.038  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.011  -1.691  -0.317  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.100   0.521  -0.341  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.370  -0.627  -1.558  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.828   0.242  -3.341  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.607   1.377  -2.244  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.733   1.540  -3.311  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.140   2.422  -3.845  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.313   3.834  -1.962  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.664   3.816  -2.553  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.683   2.641   0.084  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.918   4.201  -0.241  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.411   2.865   0.934  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.802   3.389  -0.654  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.977   1.169   1.394  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.172  -0.771  -0.744  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.755  -2.709   0.315  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.325  -3.444   2.024  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.541  -2.808   3.141  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.266  -0.072   1.077  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.463   0.388   3.506  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.585   2.841   2.323  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.021   2.239   1.634  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.753   2.280   3.383  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.449   2.074   2.885  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.551   2.096   2.162  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.646  -0.674   1.638  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.059  -0.020   2.432  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.452  -3.019   0.063  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.527  -4.147  -1.740  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.817  -3.765  -1.945  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.355  -2.094  -3.708  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.928  -3.726  -3.953  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.596  -2.134  -5.458  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.269  -0.983  -5.182  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.750  -3.259  -0.111  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.615  -0.739  -1.323  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.737   0.692   1.267  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.650   1.176  -0.165  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.633  -1.599   1.189  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.897  -0.301   1.385  0.00  0.00           H+0
HETATM  114  H   UNK     0     -12.282  -3.377   0.113  0.00  0.00           H+0
HETATM  115  H   UNK     0     -13.568  -2.496  -0.804  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.254   1.456  -1.756  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.221   3.324  -1.814  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.049   4.217   0.373  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.641   4.041  -0.338  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.758   0.559   3.608  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.473   2.983   4.440  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.925   4.615   2.422  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.633   1.661  -1.798  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.434  -1.429  -0.371  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.205  -0.531   2.127  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.592  -2.204   2.467  0.00  0.00           H+0
HETATM  127  H   UNK     0       7.255  -2.001   1.798  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.699  -3.635   0.132  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3    4   67                                             
CONECT    3    2   68   69   70                                             
CONECT    4    2    5   71   72                                             
CONECT    5    4    6   73   74                                             
CONECT    6    5    7   75   76                                             
CONECT    7    6    8   77   78                                             
CONECT    8    7    9   79   80                                             
CONECT    9    8   10   81   82                                             
CONECT   10    9   11   83   84                                             
CONECT   11   10   12   85   86                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   87                                                  
CONECT   15   14   16   61   88                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   89                                                  
CONECT   19   18   20   90   91                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   92                                                  
CONECT   23   22   24   25   93                                             
CONECT   24   23   94   95   96                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   97                                                  
CONECT   28   27   29   59   98                                             
CONECT   29   28   30   99  100                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39  101                                             
CONECT   34   33   35  102  103                                             
CONECT   35   34   36  104  105                                             
CONECT   36   35   37   38                                                  
CONECT   37   36  106  107                                                  
CONECT   38   36                                                            
CONECT   39   33   40  108                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48  109                                             
CONECT   43   42   44  110  111                                             
CONECT   44   43   45  112  113                                             
CONECT   45   44   46   47                                                  
CONECT   46   45  114  115                                                  
CONECT   47   45                                                            
CONECT   48   42   49  116                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   58  117                                             
CONECT   52   51   53  118  119                                             
CONECT   53   52   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56  120                                                  
CONECT   56   55   57  121                                                  
CONECT   57   56   53  122                                                  
CONECT   58   51   59  123                                                  
CONECT   59   58   60   28                                                  
CONECT   60   59                                                            
CONECT   61   15   62   63  124                                             
CONECT   62   61  125  126  127                                             
CONECT   63   61  128                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    6                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79    8                                                            
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82    9                                                            
CONECT   83   10                                                            
CONECT   84   10                                                            
CONECT   85   11                                                            
CONECT   86   11                                                            
CONECT   87   14                                                            
CONECT   88   15                                                            
CONECT   89   18                                                            
CONECT   90   19                                                            
CONECT   91   19                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   39                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   46                                                            
CONECT  115   46                                                            
CONECT  116   48                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   61                                                            
CONECT  125   62                                                            
CONECT  126   62                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  258    0
END
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3D PDB for NP0003527 (Kurstakin 3)

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SMILES for NP0003527 (Kurstakin 3)
[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])(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 NP0003527 (Kurstakin 3)
InChI=1S/C40H65N11O12/c1-22(2)11-9-7-5-6-8-10-12-32(55)51-34(24(4)52)39(61)45-20-33(56)46-23(3)35(57)50-28-21-63-40(62)26(14-16-30(42)54)48-36(58)25(13-15-29(41)53)47-37(59)27(49-38(28)60)19-31-43-17-18-44-31/h17-18,22-28,34,52H,5-16,19-21H2,1-4H3,(H2,41,53)(H2,42,54)(H,43,44)(H,45,61)(H,46,56)(H,47,59)(H,48,58)(H,49,60)(H,50,57)(H,51,55)/t23-,24+,25+,26-,27+,28+,34-/m0/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}-10-methylundecanimidateGenerator
Chemical FormulaC40H65N11O12
Average Mass892.0250 Da
Monoisotopic Mass891.48142 Da
IUPAC NameN-[(1S,2R)-1-[({[(1S)-1-{[(3S,6R,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]-10-methylundecanamide
Traditional NameN-[(1S,2R)-1-[({[(1S)-1-{[(3S,6R,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]-10-methylundecanamide
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCC(=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/C40H65N11O12/c1-22(2)11-9-7-5-6-8-10-12-32(55)51-34(24(4)52)39(61)45-20-33(56)46-23(3)35(57)50-28-21-63-40(62)26(14-16-30(42)54)48-36(58)25(13-15-29(41)53)47-37(59)27(49-38(28)60)19-31-43-17-18-44-31/h17-18,22-28,34,52H,5-16,19-21H2,1-4H3,(H2,41,53)(H2,42,54)(H,43,44)(H,45,61)(H,46,56)(H,47,59)(H,48,58)(H,49,60)(H,50,57)(H,51,55)
InChI KeyMQQKKYOHHVYHGJ-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
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.19ALOGPS
logP-3.8ChemAxon
logS-4.6ALOGPS
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 Count25ChemAxon
Refractivity221.3 m³·mol⁻¹ChemAxon
Polarizability92.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA019081  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444408  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588418  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hathout Y, Ho YP, Ryzhov V, Demirev P, Fenselau C: Kurstakins: a new class of lipopeptides isolated from Bacillus thuringiensis. J Nat Prod. 2000 Nov;63(11):1492-6. doi: 10.1021/np000169q. [PubMed:11087590  ]