Np mrd loader

Showing NP-Card for Micropeptin HU1069 (NP0008637)

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Record Information
Version2.0
Created at2020-12-09 06:10:59 UTC
Updated at2021-07-15 17:00:59 UTC
NP-MRD IDNP0008637
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicropeptin HU1069
Provided ByNPAtlasNPAtlas Logo
Description Micropeptin HU1069 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on Micropeptin HU1069.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008637 (Micropeptin HU1069)


  Mrv1652307012119573D          

135137  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008637 (Micropeptin HU1069)

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
    1.4003    2.8691   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    3.5085   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    3.2116    0.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7848    3.7246    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.8521    1.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6466    0.7281    0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.1392    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.5821   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    0.2148    1.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3446    0.3089    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    1.5019   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8867    3.8907   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    5.0769   -2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0271   -4.3309    1.9044 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008637 (Micropeptin HU1069)


  Mrv1652307012119573D          

135137  0  0  0  0            999 V2000
    1.4003    2.8691   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    3.5085   -0.8325 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3682    3.2116    0.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7848    3.7246    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.8521    1.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6466    0.7281    0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.1392    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.5821   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    0.2148    1.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3446    0.3089    0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5280    1.5019   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548    1.5610   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    2.7387   -2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    3.8907   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    5.0769   -2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    5.0499   -3.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    3.8402   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    5.2910    0.2931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    2.6886    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.5704    2.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    0.2884    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -1.9218    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.2361    3.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -3.1261    2.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0271   -4.3309    1.9044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1032   -5.5025    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C2[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H64ClN9O18S2/c1-8-20(3)31-40(59)68-22(5)32(49-36(55)29(69-71(63,64)65)19-67-70(60,61)62)37(56)46-25(11-10-16-45-41(43)44)34(53)47-26-13-15-30(52)51(38(26)57)33(21(4)9-2)39(58)50(6)27(35(54)48-31)18-23-12-14-28(66-7)24(42)17-23/h12,14,17,20-22,25-27,29-33,52H,8-11,13,15-16,18-19H2,1-7H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H4,43,44,45)(H,60,61,62)(H,63,64,65)/t20-,21-,22+,25-,26-,27-,29+,30+,31-,32-,33-/m0/s1

> <INCHI_KEY>
WOAMPBVZWZVESL-BYJMUUBVSA-N

> <FORMULA>
C41H64ClN9O18S2

> <MOLECULAR_WEIGHT>
1070.58

> <EXACT_MASS>
1069.3499263

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
103.52477456238746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-{[(5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxy]sulfonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-2.9941949228546885

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.8129265223780573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.454879587079682

> <JCHEM_PKA_STRONGEST_BASIC>
10.628516915422868

> <JCHEM_POLAR_SURFACE_AREA>
404.38000000000005

> <JCHEM_REFRACTIVITY>
246.56110000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{[(5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008637 (Micropeptin HU1069)

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
    1.4003    2.8691   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    3.5085   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    3.2116    0.4634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7848    3.7246    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.8521    1.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6466    0.7281    0.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.1392    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.5821   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    0.2148    1.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3446    0.3089    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    1.5019   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548    1.5610   -1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    2.7387   -2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    3.8907   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    5.0769   -2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    5.0499   -3.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    3.8402   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    5.2910    0.2931 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    2.6886    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.5704    2.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    0.2884    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -1.9218    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.2361    3.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -3.1261    2.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0271   -4.3309    1.9044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1032   -5.5025    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -4.2890    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -3.4399    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -2.8619    1.8191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -3.0545    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -3.1533   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -3.1820    0.8193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3960   -4.0707    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -3.2490    3.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -2.2279    2.8545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7701   -2.0474    4.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -3.5346   -0.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3489   -2.6682   -1.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -2.8565    0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5926   -2.8667   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392   -4.1860   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4065   -0.0210    1.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8138    1.8440    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805    2.7378   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    2.5019   -1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1832    4.4775   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3691    5.8248   -0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8223    6.4479   -0.8264 S   0  0  1  0  0  6  0  0  0  0  0  0
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   -7.7137    7.2552   -2.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    4.2279    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    5.3765    1.5206 S   0  0  1  0  0  6  0  0  0  0  0  0
   -2.4104    4.7519    2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    5.9256    0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    6.6882    2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    0.6142   -0.2731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6398    0.8544   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2690    1.6748    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.6617    2.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    3.4096   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    2.9060   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    1.8022   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7399    6.1102   -4.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008637 (Micropeptin HU1069)

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       1.400   2.869  -1.993  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.706   3.509  -0.833  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.368   3.212   0.463  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.785   3.725   0.385  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   1.852   1.039  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.647   0.728   0.303  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.931   0.139   0.266  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.150  -0.582  -0.782  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.022   0.215   1.203  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.345   0.309   0.474  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.528   1.502  -0.357  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.255   1.561  -1.694  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.429   2.739  -2.439  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.887   3.891  -1.845  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.065   5.077  -2.568  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.754   5.050  -3.957  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.168   3.840  -0.490  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       6.756   5.291   0.293  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       5.997   2.689   0.238  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.016  -0.570   2.396  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.952   0.288   3.650  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.077  -1.922   2.693  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.066  -2.236   3.513  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.307  -3.126   2.331  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.027  -4.331   1.904  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.103  -5.503   1.577  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.035  -4.289   0.810  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.250  -3.440   1.042  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.978  -2.862   1.819  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.313  -3.054   0.619  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.594  -3.153  -0.591  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.200  -3.182   0.819  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.396  -4.071   1.995  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.006  -3.249   3.225  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.081  -2.228   2.854  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.770  -2.047   4.050  0.00  0.00           O+0
HETATM   37  N   UNK     0      -0.889  -3.535  -0.359  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.157  -3.020  -0.714  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.349  -2.668  -1.940  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.274  -2.857   0.221  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.593  -2.867  -0.569  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.739  -4.186  -1.292  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.035  -4.205  -2.075  0.00  0.00           C+0
HETATM   44  N   UNK     0      -6.200  -5.438  -2.789  0.00  0.00           N+0
HETATM   45  C   UNK     0      -5.619  -5.713  -3.911  0.00  0.00           C+0
HETATM   46  N   UNK     0      -5.819  -6.950  -4.578  0.00  0.00           N+0
HETATM   47  N   UNK     0      -4.758  -4.753  -4.492  0.00  0.00           N+0
HETATM   48  N   UNK     0      -3.182  -1.769   1.143  0.00  0.00           N+0
HETATM   49  C   UNK     0      -3.638  -0.457   1.039  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.407  -0.021   1.975  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.335   0.511  -0.033  0.00  0.00           C+0
HETATM   52  N   UNK     0      -3.814   1.844   0.270  0.00  0.00           N+0
HETATM   53  C   UNK     0      -4.380   2.738  -0.652  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.556   2.502  -1.873  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.824   4.101  -0.195  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.183   4.478  -0.695  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.369   5.825  -0.344  0.00  0.00           O+0
HETATM   58  S   UNK     0      -7.822   6.448  -0.826  0.00  0.00           S+0
HETATM   59  O   UNK     0      -8.790   5.312  -1.007  0.00  0.00           O+0
HETATM   60  O   UNK     0      -8.451   7.367   0.192  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.714   7.255  -2.301  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.668   4.228   1.176  0.00  0.00           O+0
HETATM   63  S   UNK     0      -3.527   5.377   1.521  0.00  0.00           S+0
HETATM   64  O   UNK     0      -2.410   4.752   2.337  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.842   5.926   0.279  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.172   6.688   2.360  0.00  0.00           O+0
HETATM   67  C   UNK     0      -1.801   0.614  -0.273  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.640   0.854  -1.757  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.268   1.548   0.568  0.00  0.00           O+0
HETATM   70  C   UNK     0      -0.269   1.675   1.440  0.00  0.00           C+0
HETATM   71  O   UNK     0      -0.450   1.662   2.686  0.00  0.00           O+0
HETATM   72  H   UNK     0       2.335   3.410  -2.277  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.756   2.906  -2.920  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.604   1.802  -1.839  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.367   3.246  -0.864  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.742   4.635  -1.010  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.865   3.971   1.195  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.677   4.848   0.235  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.297   3.279  -0.489  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.293   3.615   1.337  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.808   1.849   1.995  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.897   0.236  -0.307  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.941   1.347   1.548  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.152   0.226   1.219  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.446  -0.571  -0.212  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.908   0.695  -2.233  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.198   2.747  -3.503  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.718   4.638  -4.052  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.482   4.508  -4.557  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.740   6.110  -4.313  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.227   2.695   1.282  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.900   0.428   3.948  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.610  -0.137   4.427  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.356   1.292   3.438  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.994  -3.532   3.432  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.639  -4.779   2.786  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.477  -5.782   2.442  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.764  -6.410   1.423  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.569  -5.380   0.622  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.427  -5.333   0.585  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.581  -3.991  -0.174  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.738  -3.678   2.033  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.010  -2.383   1.043  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.010  -3.593   0.229  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.466  -2.140   1.166  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.323  -4.910   1.933  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.442  -4.434   2.083  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.303  -3.899   4.041  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.892  -2.637   3.500  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.707  -1.268   2.551  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.398  -1.345   4.605  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.411  -4.225  -1.012  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.349  -3.847   0.791  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.560  -2.050  -1.309  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.437  -2.773   0.142  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.890  -4.350  -1.975  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.720  -5.028  -0.560  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.848  -4.203  -1.290  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.117  -3.306  -2.692  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.089  -7.024  -5.576  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.680  -7.823  -4.015  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.121  -5.049  -5.269  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.772  -3.768  -4.129  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.686  -2.017   2.068  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.745   0.202  -1.003  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.720   2.143   1.267  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.128   4.876  -0.661  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.020   3.913  -0.283  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.140   4.421  -1.814  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.777   7.204  -2.649  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.618   6.324   3.188  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.366  -0.384  -0.088  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.863   1.866  -2.092  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.662   0.516  -2.090  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.419   0.195  -2.236  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4    5   77                                             
CONECT    4    3   78   79   80                                             
CONECT    5    3    6   70   81                                             
CONECT    6    5    7   82                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20   83                                             
CONECT   10    9   11   84   85                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13   86                                                  
CONECT   13   12   14   87                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   88   89   90                                             
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   91                                                  
CONECT   20    9   21   22                                                  
CONECT   21   20   92   93   94                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29   95                                             
CONECT   25   24   26   27   96                                             
CONECT   26   25   97   98   99                                             
CONECT   27   25   28  100  101                                             
CONECT   28   27  102  103  104                                             
CONECT   29   24   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37  105                                             
CONECT   33   32   34  106  107                                             
CONECT   34   33   35  108  109                                             
CONECT   35   34   36   29  110                                             
CONECT   36   35  111                                                       
CONECT   37   32   38  112                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48  113                                             
CONECT   41   40   42  114  115                                             
CONECT   42   41   43  116  117                                             
CONECT   43   42   44  118  119                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45  120  121                                                  
CONECT   47   45  122  123                                                  
CONECT   48   40   49  124                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   67  125                                             
CONECT   52   51   53  126                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   62  127                                             
CONECT   56   55   57  128  129                                             
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58  130                                                       
CONECT   62   55   63                                                       
CONECT   63   62   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63  131                                                       
CONECT   67   51   68   69  132                                             
CONECT   68   67  133  134  135                                             
CONECT   69   67   70                                                       
CONECT   70   69   71    5                                                  
CONECT   71   70                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    4                                                            
CONECT   79    4                                                            
CONECT   80    4                                                            
CONECT   81    5                                                            
CONECT   82    6                                                            
CONECT   83    9                                                            
CONECT   84   10                                                            
CONECT   85   10                                                            
CONECT   86   12                                                            
CONECT   87   13                                                            
CONECT   88   16                                                            
CONECT   89   16                                                            
CONECT   90   16                                                            
CONECT   91   19                                                            
CONECT   92   21                                                            
CONECT   93   21                                                            
CONECT   94   21                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   26                                                            
CONECT   99   26                                                            
CONECT  100   27                                                            
CONECT  101   27                                                            
CONECT  102   28                                                            
CONECT  103   28                                                            
CONECT  104   28                                                            
CONECT  105   32                                                            
CONECT  106   33                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   41                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   43                                                            
CONECT  119   43                                                            
CONECT  120   46                                                            
CONECT  121   46                                                            
CONECT  122   47                                                            
CONECT  123   47                                                            
CONECT  124   48                                                            
CONECT  125   51                                                            
CONECT  126   52                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   61                                                            
CONECT  131   66                                                            
CONECT  132   67                                                            
CONECT  133   68                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  274    0
END
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3D PDB for NP0008637 (Micropeptin HU1069)

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SMILES for NP0008637 (Micropeptin HU1069)
[H]O[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[S](=O)(=O)O[H])C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C2[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C1([H])[H]
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INCHI for NP0008637 (Micropeptin HU1069)
InChI=1S/C41H64ClN9O18S2/c1-8-20(3)31-40(59)68-22(5)32(49-36(55)29(69-71(63,64)65)19-67-70(60,61)62)37(56)46-25(11-10-16-45-41(43)44)34(53)47-26-13-15-30(52)51(38(26)57)33(21(4)9-2)39(58)50(6)27(35(54)48-31)18-23-12-14-28(66-7)24(42)17-23/h12,14,17,20-22,25-27,29-33,52H,8-11,13,15-16,18-19H2,1-7H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H4,43,44,45)(H,60,61,62)(H,63,64,65)/t20-,21-,22+,25-,26-,27-,29+,30+,31-,32-,33-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulfooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-bis(sulphooxy)propanimidic acidGenerator
Chemical FormulaC41H64ClN9O18S2
Average Mass1070.5800 Da
Monoisotopic Mass1069.34993 Da
IUPAC Name[(1R)-1-{[(5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxy]sulfonic acid
Traditional Name(1R)-1-{[(5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC(Cl)=C(OC)C=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(O)(=O)=O)OS(O)(=O)=O)[C@@H](C)OC1=O)C2=O
InChI Identifier
InChI=1S/C41H64ClN9O18S2/c1-8-20(3)31-40(59)68-22(5)32(49-36(55)29(69-71(63,64)65)19-67-70(60,61)62)37(56)46-25(11-10-16-45-41(43)44)34(53)47-26-13-15-30(52)51(38(26)57)33(21(4)9-2)39(58)50(6)27(35(54)48-31)18-23-12-14-28(66-7)24(42)17-23/h12,14,17,20-22,25-27,29-33,52H,8-11,13,15-16,18-19H2,1-7H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H4,43,44,45)(H,60,61,62)(H,63,64,65)/t20-,21-,22+,25-,26-,27-,29+,30+,31-,32-,33-/m0/s1
InChI KeyWOAMPBVZWZVESL-BYJMUUBVSA-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
Microcystis aeruginosaNPAtlas
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
logP-0.58ALOGPS
logP-3ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area404.38 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity246.56 m³·mol⁻¹ChemAxon
Polarizability103.52 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019239  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24665748  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44254974  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References