Np mrd loader

Showing NP-Card for [D-Asp3,Dha7]MC-LR (NP0008144)

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Record Information
Version2.0
Created at2020-12-09 05:47:34 UTC
Updated at2021-07-15 16:59:33 UTC
NP-MRD IDNP0008144
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D-Asp3,Dha7]MC-LR
Provided ByNPAtlasNPAtlas Logo
Description3,7-Didesmethylmicrocystin LR is also known as 3,7-DDMC LR. [D-Asp3,Dha7]MC-LR is found in Microcystis aeruginosa K-139. [D-Asp3,Dha7]MC-LR was first documented in 1991 (PMID: 1907412). Based on a literature review very few articles have been published on 3,7-Didesmethylmicrocystin LR.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008144 ([D-Asp3,Dha7]MC-LR)


  Mrv1652307012119543D          

139140  0  0  0  0            999 V2000
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 67139  1  0  0  0  0
M  END
Download

3D MOL for NP0008144 ([D-Asp3,Dha7]MC-LR)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   -4.9084   -6.9972   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008144 ([D-Asp3,Dha7]MC-LR)


  Mrv1652307012119543D          

139140  0  0  0  0            999 V2000
   -4.9084   -6.9972   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1

> <INCHI_KEY>
PENYTKSZIDPONS-NGLWDUFTSA-N

> <FORMULA>
C47H70N10O12

> <MOLECULAR_WEIGHT>
967.135

> <EXACT_MASS>
966.517467734

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
102.70978111431654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-2.1984757834599176

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6962333905868907

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.070401797329924

> <JCHEM_PKA_STRONGEST_BASIC>
10.84158124643029

> <JCHEM_POLAR_SURFACE_AREA>
351.9299999999999

> <JCHEM_REFRACTIVITY>
253.81050000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008144 ([D-Asp3,Dha7]MC-LR)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
   -4.9084   -6.9972   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -5.6388   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -5.0297   -0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -3.9204   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463   -3.0970   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -3.6622   -2.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -4.1435   -2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -2.9764   -2.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9281   -3.2984   -3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -3.3671   -2.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -3.5399   -4.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.7476   -0.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955   -1.4399   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -1.3355    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -0.2142   -1.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2898    0.4190   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    0.7950   -0.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4516    0.2344   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    0.7067   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    0.1801   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -0.9547   -2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    0.7662   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    0.4489   -0.9830 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7751   -0.2489   -2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975   -0.0041    0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5430   -0.3246   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1774   -0.7517    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7914    0.1367    2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3786   -0.2799    3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3645   -1.6236    3.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5123    2.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826   -2.0864    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329   -1.0454    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.7050    2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.1617    0.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    1.8801    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    1.4250    2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    3.0921    0.9984 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2964    4.3718    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    4.2303    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    5.4717    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    6.6219   -0.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    6.9578   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    6.2363   -2.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    8.0980   -1.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.3058    1.9376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775    3.8141    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    4.7789    2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    3.3215    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354    2.5707    0.9700 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9930    0.3065    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011   -0.3223    3.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -0.3910    1.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3036   -0.0733    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6751   -0.5079    2.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1330   -0.1015    3.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -1.9885    3.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -1.7921    1.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2108   -2.7370    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725   -3.8487    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -2.5851   -1.2309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5098   -1.7764   -1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -3.8607   -1.8578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9629   -4.9129   -2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -5.3411   -3.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -7.5366   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899   -7.5536   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -5.4148    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -2.5829   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -4.2698   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.7467   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -4.8232   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4400   -0.5798   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    1.5348   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.5962   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244   -1.6883   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7802    1.6192   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8386    1.5134   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0731   -1.3166   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    0.1987   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0959   -0.0365   -3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.8431    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    0.6239   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8579    0.3957    3.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8149   -1.9763    4.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008144 ([D-Asp3,Dha7]MC-LR)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.908  -6.997  -1.445  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.970  -5.639  -1.404  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.993  -5.030  -0.549  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.171  -3.920  -0.894  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.846  -3.097  -0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.660  -3.662  -2.264  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.220  -4.144  -2.398  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.254  -2.976  -2.343  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.928  -3.298  -3.179  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.103  -3.367  -2.736  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.741  -3.540  -4.531  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.102  -2.748  -0.963  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.096  -1.440  -0.356  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.119  -1.335   0.914  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.063  -0.214  -1.149  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.290   0.419  -1.280  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.141   0.795  -0.786  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.452   0.234  -1.242  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.601   0.707  -0.813  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.923   0.180  -1.237  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.020  -0.955  -2.136  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.971   0.766  -0.730  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.362   0.449  -0.983  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.775  -0.249  -2.210  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.098  -0.004   0.283  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.543  -0.325  -0.024  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.177  -0.752   1.255  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.791   0.137   2.122  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.379  -0.280   3.308  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.364  -1.624   3.661  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.762  -2.512   2.815  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.183  -2.086   1.641  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.433  -1.045   0.925  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.045  -0.705   2.221  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.170   1.162   0.592  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.252   1.880   1.345  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.021   1.425   2.530  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.506   3.092   0.998  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.296   4.372   1.051  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.433   4.230   0.062  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.301   5.472   0.030  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.504   6.622  -0.364  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.399   6.958  -1.609  0.00  0.00           C+0
HETATM   44  N   UNK     0       2.046   6.236  -2.650  0.00  0.00           N+0
HETATM   45  N   UNK     0       0.598   8.098  -1.933  0.00  0.00           N+0
HETATM   46  N   UNK     0      -1.620   3.306   1.938  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.878   3.814   1.562  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.342   4.779   2.247  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.706   3.321   0.436  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.935   2.571   0.970  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.817   3.576   1.641  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.064   3.505   2.881  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.392   4.615   0.935  0.00  0.00           O+0
HETATM   54  N   UNK     0      -4.458   1.587   1.921  0.00  0.00           N+0
HETATM   55  C   UNK     0      -4.993   0.307   2.128  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.701  -0.322   3.184  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.906  -0.391   1.172  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.304  -0.073   1.571  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.675  -0.508   2.970  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.133  -0.102   3.217  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.606  -1.988   3.184  0.00  0.00           C+0
HETATM   62  N   UNK     0      -5.594  -1.792   1.050  0.00  0.00           N+0
HETATM   63  C   UNK     0      -6.211  -2.737   0.237  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.572  -3.849   0.733  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.513  -2.585  -1.231  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.510  -1.776  -1.974  0.00  0.00           C+0
HETATM   67  N   UNK     0      -6.814  -3.861  -1.858  0.00  0.00           N+0
HETATM   68  C   UNK     0      -5.963  -4.913  -2.182  0.00  0.00           C+0
HETATM   69  O   UNK     0      -6.058  -5.341  -3.400  0.00  0.00           O+0
HETATM   70  H   UNK     0      -5.628  -7.537  -2.082  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.190  -7.554  -0.876  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.848  -5.415   0.424  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.748  -2.583  -2.494  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.267  -4.270  -2.968  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.063  -4.747  -3.315  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.022  -4.823  -1.541  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.755  -2.112  -2.819  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.358  -4.437  -4.792  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.374  -3.571  -0.386  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.342  -0.517  -2.208  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.121   1.405  -1.806  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.975  -0.137  -1.936  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.794   0.575  -0.315  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.954   1.675  -1.448  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.440  -0.580  -1.953  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.517   1.535  -0.100  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.092  -1.596  -1.902  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.824  -1.688  -1.925  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.865  -0.740  -3.215  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.780   1.619  -0.006  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.839   1.513  -1.122  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.073  -1.317  -2.092  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.769   0.199  -2.592  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.096  -0.037  -3.040  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.130   0.843   1.027  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.024   0.624  -0.339  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.653  -1.139  -0.743  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.812   1.178   1.865  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.858   0.396   3.990  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.815  -1.976   4.579  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.733  -3.581   3.064  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.700  -2.774   0.956  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.532  -1.569   2.662  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.405   0.195   2.122  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.946  -0.392   2.799  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.036   0.830   1.132  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.998   2.951   0.020  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.313   5.226   0.693  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.631   4.626   2.058  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.974   4.054  -0.931  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.052   3.342   0.285  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.820   5.629   0.973  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.044   5.313  -0.798  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.461   6.771  -3.442  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.138   5.198  -2.679  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.080   8.122  -2.843  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.559   8.882  -1.230  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.432   3.054   2.955  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.119   4.204  -0.100  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.152   2.642  -0.232  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.441   2.147   0.105  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.174   5.108   1.292  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.638   1.865   2.504  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.763   0.043   0.140  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.069  -0.416   0.849  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.385   1.046   1.573  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.077   0.003   3.732  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.214   0.683   3.988  0.00  0.00           H+0
HETATM  129  H   UNK     0      -9.592   0.328   2.295  0.00  0.00           H+0
HETATM  130  H   UNK     0      -9.758  -0.947   3.531  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.569  -2.333   3.255  0.00  0.00           H+0
HETATM  132  H   UNK     0      -8.040  -2.174   4.211  0.00  0.00           H+0
HETATM  133  H   UNK     0      -8.236  -2.565   2.500  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.800  -2.125   1.659  0.00  0.00           H+0
HETATM  135  H   UNK     0      -7.455  -1.941  -1.205  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.683  -1.505  -1.302  0.00  0.00           H+0
HETATM  137  H   UNK     0      -5.973  -0.858  -2.386  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.168  -2.356  -2.861  0.00  0.00           H+0
HETATM  139  H   UNK     0      -7.872  -3.944  -2.091  0.00  0.00           H+0
CONECT    1    2   70   71                                                  
CONECT    2    1    3   68                                                  
CONECT    3    2    4   72                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   73   74                                             
CONECT    7    6    8   75   76                                             
CONECT    8    7    9   12   77                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   78                                                       
CONECT   12    8   13   79                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   80                                             
CONECT   16   15   81   82   83                                             
CONECT   17   15   18   35   84                                             
CONECT   18   17   19   85                                                  
CONECT   19   18   20   86                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   87   88   89                                             
CONECT   22   20   23   90                                                  
CONECT   23   22   24   25   91                                             
CONECT   24   23   92   93   94                                             
CONECT   25   23   26   33   95                                             
CONECT   26   25   27   96   97                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   98                                                  
CONECT   29   28   30   99                                                  
CONECT   30   29   31  100                                                  
CONECT   31   30   32  101                                                  
CONECT   32   31   27  102                                                  
CONECT   33   25   34                                                       
CONECT   34   33  103  104  105                                             
CONECT   35   17   36  106                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46  107                                             
CONECT   39   38   40  108  109                                             
CONECT   40   39   41  110  111                                             
CONECT   41   40   42  112  113                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43  114  115                                                  
CONECT   45   43  116  117                                                  
CONECT   46   38   47  118                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  119  120                                             
CONECT   50   49   51   54  121                                             
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  122                                                       
CONECT   54   50   55  123                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62  124                                             
CONECT   58   57   59  125  126                                             
CONECT   59   58   60   61  127                                             
CONECT   60   59  128  129  130                                             
CONECT   61   59  131  132  133                                             
CONECT   62   57   63  134                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67  135                                             
CONECT   66   65  136  137  138                                             
CONECT   67   65   68  139                                                  
CONECT   68   67   69    2                                                  
CONECT   69   68                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    3                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   53                                                            
CONECT  123   54                                                            
CONECT  124   57                                                            
CONECT  125   58                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   61                                                            
CONECT  132   61                                                            
CONECT  133   61                                                            
CONECT  134   62                                                            
CONECT  135   65                                                            
CONECT  136   66                                                            
CONECT  137   66                                                            
CONECT  138   66                                                            
CONECT  139   67                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END
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3D PDB for NP0008144 ([D-Asp3,Dha7]MC-LR)

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SMILES for NP0008144 ([D-Asp3,Dha7]MC-LR)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0008144 ([D-Asp3,Dha7]MC-LR)
InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1
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Synonyms
ValueSource
3,7-DDMC LRMeSH
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateGenerator
Chemical FormulaC47H70N10O12
Average Mass967.1350 Da
Monoisotopic Mass966.51747 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C47H70N10O12/c1-25(2)21-35-44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)54-32(17-16-26(3)22-27(4)37(69-8)23-31-13-10-9-11-14-31)28(5)40(60)55-34(45(65)66)18-19-38(58)51-29(6)41(61)52-30(7)42(62)56-35/h9-11,13-14,16-17,22,25,27-28,30,32-37H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,51,58)(H,52,61)(H,53,59)(H,54,63)(H,55,60)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-22+/t27-,28-,30+,32-,33-,34+,35-,36+,37-/m0/s1
InChI KeyPENYTKSZIDPONS-NGLWDUFTSA-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 aeruginosa K-139NPAtlas
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
logP1.03ALOGPS
logP-2.2ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)10.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area351.93 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity253.81 m³·mol⁻¹ChemAxon
Polarizability102.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028835  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6441615  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Harada K, Ogawa K, Matsuura K, Nagai H, Murata H, Suzuki M, Itezono Y, Nakayama N, Shirai M, Nakano M: Isolation of two toxic heptapeptide microcystins from an axenic strain of Microcystis aeruginosa, K-139. Toxicon. 1991;29(4-5):479-89. doi: 10.1016/0041-0101(91)90022-j. [PubMed:1907412  ]