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Showing NP-Card for Cl-Cyanopeptolin W (NP0005372)

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Record Information
Version2.0
Created at2020-12-09 02:38:06 UTC
Updated at2021-07-15 16:51:49 UTC
NP-MRD IDNP0005372
Secondary Accession NumbersNone
Natural Product Identification
Common NameCl-Cyanopeptolin W
Provided ByNPAtlasNPAtlas Logo
DescriptionCl-Cyanopeptolin W belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Cl-Cyanopeptolin W is found in Microcystis sp. Based on a literature review very few articles have been published on Cl-Cyanopeptolin W.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005372 (Cl-Cyanopeptolin W)


  Mrv1652307012118023D          

136139  0  0  0  0            999 V2000
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 68135  1  0  0  0  0
 68136  1  0  0  0  0
M  END
Download

3D MOL for NP0005372 (Cl-Cyanopeptolin W)

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
    2.3735   -4.6165    3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -4.0368    3.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005372 (Cl-Cyanopeptolin W)


  Mrv1652307012118023D          

136139  0  0  0  0            999 V2000
    2.3735   -4.6165    3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -4.0368    3.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7096   -1.7071    3.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -2.4594    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8263   -2.9003    0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -2.3865   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005372

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H65ClN10O13/c1-6-24(2)38-46(70)71-25(3)39(56-41(65)31(52-26(4)59)16-19-37(62)63)43(67)53-30(13-10-20-51-47(49)50)40(64)54-32-15-18-36(61)58(44(32)68)34(22-27-11-8-7-9-12-27)45(69)57(5)33(42(66)55-38)23-28-14-17-35(60)29(48)21-28/h7-9,11-12,14,17,21,24-25,30-34,36,38-39,60-61H,6,10,13,15-16,18-20,22-23H2,1-5H3,(H,52,59)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t24-,25+,30+,31-,32+,33+,34+,36-,38+,39+/m1/s1

> <INCHI_KEY>
QEIMRSYKGCXPIU-PHZUTIMTSA-N

> <FORMULA>
C47H65ClN10O13

> <MOLECULAR_WEIGHT>
1013.54

> <EXACT_MASS>
1012.4421099

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
102.90604664735125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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}-4-acetamidobutanoic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-2.0647828511214

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.938388023549092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7480015055032303

> <JCHEM_PKA_STRONGEST_BASIC>
10.712443499735087

> <JCHEM_POLAR_SURFACE_AREA>
354.58

> <JCHEM_REFRACTIVITY>
253.4656000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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}-4-acetamidobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005372 (Cl-Cyanopeptolin W)

     RDKit          3D

136139  0  0  0  0  0  0  0  0999 V2000
    2.3735   -4.6165    3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -4.0368    3.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -2.6414    2.9017 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7096   -1.7071    3.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -2.4594    1.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8263   -2.9003    0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -2.3865   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -2.9038   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -1.3977   -0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0558   -2.0223   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -2.6954   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -4.0266   -2.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -4.6330   -3.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -3.8880   -4.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -4.4694   -5.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -2.5473   -4.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.5820   -5.8064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.9700   -3.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -0.5236    0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -0.9844    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.8803    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    1.4197    1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    1.7598   -0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7606    2.9007    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.4100    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    2.1265    1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938    1.6575    2.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4731    1.4758    1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    1.7611    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.2276   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    2.1598   -1.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    2.0706   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    1.1903   -1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    3.4322   -1.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8373    4.4852   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    4.2475   -2.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    2.8517   -2.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7522    2.8041   -2.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    3.5684   -0.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.9399   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    2.4198    0.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    2.8223   -1.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8563    3.2673   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    4.6959   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    5.1657    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    4.4610    1.7421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    5.1071    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    6.4988    2.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    4.4108    3.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    1.5514   -2.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.2549   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -0.5792   -2.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862   -0.3237   -0.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3828   -0.8707   -0.8542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5423   -0.7833   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -0.2366    1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8706   -1.3275   -0.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7513   -2.2284   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385   -2.7592   -2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8193   -3.5764   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7659   -3.1384   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077   -4.9392   -1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5431   -1.9506    0.6092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0961   -3.1780    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8100   -3.7893    2.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948   -3.8058    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.5491    0.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8695   -1.8615    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -1.1284    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -1.1973    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -0.1306    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -3.9253    3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -5.0152    4.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2952   -2.8024    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -4.6763   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9920   -5.4483   -5.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -0.9159   -3.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -2.0372    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -0.8081    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   -0.3890    2.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    1.1833   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8609    3.7563   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    2.2567    2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3588    4.4595   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005372 (Cl-Cyanopeptolin W)

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       2.373  -4.617   3.300  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.015  -4.037   3.392  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.823  -2.641   2.902  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.710  -1.707   3.641  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.691  -2.459   1.424  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.826  -2.900   0.705  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.639  -2.386  -0.291  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.421  -2.904  -1.486  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.704  -1.398  -0.365  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.056  -2.022  -0.724  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.081  -2.695  -2.018  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.808  -4.027  -2.204  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.840  -4.633  -3.444  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.159  -3.888  -4.559  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.204  -4.469  -5.842  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.439  -2.547  -4.404  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       5.844  -1.582  -5.806  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       5.399  -1.970  -3.155  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.947  -0.524   0.720  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.550  -0.984   1.984  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.648   0.880   0.632  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.086   1.420   1.656  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.909   1.760  -0.488  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.761   2.901   0.033  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.062   2.410   0.579  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.191   2.127   1.917  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.394   1.658   2.449  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.473   1.476   1.616  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.340   1.761   0.278  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.154   2.228  -0.269  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.855   2.160  -1.371  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.475   2.071  -1.339  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.591   1.190  -1.217  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.787   3.432  -1.497  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.837   4.485  -1.492  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.790   4.247  -2.645  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.382   2.852  -2.596  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.752   2.804  -2.697  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.182   3.568  -0.448  0.00  0.00           N+0
HETATM   40  C   UNK     0      -1.447   2.940  -0.366  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.707   2.420   0.775  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.458   2.822  -1.410  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.856   3.267  -1.048  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.021   4.696  -0.672  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.317   5.166   0.561  0.00  0.00           C+0
HETATM   46  N   UNK     0      -3.779   4.461   1.742  0.00  0.00           N+0
HETATM   47  C   UNK     0      -4.379   5.107   2.671  0.00  0.00           C+0
HETATM   48  N   UNK     0      -4.580   6.499   2.524  0.00  0.00           N+0
HETATM   49  N   UNK     0      -4.829   4.411   3.821  0.00  0.00           N+0
HETATM   50  N   UNK     0      -2.494   1.551  -2.108  0.00  0.00           N+0
HETATM   51  C   UNK     0      -2.439   0.255  -1.587  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.696  -0.579  -2.246  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.086  -0.324  -0.413  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.383  -0.871  -0.854  0.00  0.00           N+0
HETATM   55  C   UNK     0      -5.542  -0.783  -0.062  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.486  -0.237   1.061  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.871  -1.327  -0.509  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.751  -2.228  -1.667  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.039  -2.759  -2.168  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.819  -3.576  -1.249  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.766  -3.138  -0.556  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.508  -4.939  -1.120  0.00  0.00           O+0
HETATM   63  N   UNK     0      -7.543  -1.951   0.609  0.00  0.00           N+0
HETATM   64  C   UNK     0      -7.096  -3.178   1.163  0.00  0.00           C+0
HETATM   65  C   UNK     0      -7.810  -3.789   2.305  0.00  0.00           C+0
HETATM   66  O   UNK     0      -6.095  -3.806   0.730  0.00  0.00           O+0
HETATM   67  C   UNK     0      -2.264  -1.549   0.099  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.869  -1.861   1.437  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.947  -1.128   0.101  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.058  -1.197   1.020  0.00  0.00           C+0
HETATM   71  O   UNK     0       0.466  -0.131   1.552  0.00  0.00           O+0
HETATM   72  H   UNK     0       3.181  -3.925   3.052  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.647  -5.015   4.329  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.448  -5.527   2.660  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.323  -4.715   2.796  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.672  -4.047   4.455  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.249  -2.379   3.294  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.891  -0.739   3.180  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.243  -1.511   4.662  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.710  -2.153   3.859  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.114  -3.281   1.153  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.094  -3.916   0.997  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.475  -0.755  -1.272  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.852  -1.258  -0.609  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.295  -2.802   0.058  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.548  -4.676  -1.354  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.618  -5.695  -3.565  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.992  -5.448  -5.901  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.624  -0.916  -3.071  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.384  -2.037   2.184  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.655  -0.808   1.959  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.193  -0.389   2.845  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.621   1.183  -1.180  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.256   3.365   0.941  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.861   3.756  -0.631  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.395   2.257   2.626  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.470   1.442   3.510  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.430   1.110   2.014  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.183   1.624  -0.381  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.057   2.447  -1.315  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.347   3.376  -2.514  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.347   5.467  -1.662  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.359   4.460  -0.513  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.205   4.432  -3.571  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.600   5.033  -2.662  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.061   2.347  -3.530  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.050   3.649  -3.153  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.120   4.219   0.343  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.162   3.610  -2.215  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.534   3.092  -1.931  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.280   2.611  -0.236  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.101   4.995  -0.684  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.594   5.345  -1.512  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.552   6.271   0.697  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.238   5.126   0.450  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.386   6.940   2.011  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.845   7.113   2.974  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.659   4.858   4.767  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.318   3.485   3.799  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.577   1.649  -3.185  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.321   0.321   0.425  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.454  -1.345  -1.786  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.487  -0.422  -0.786  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.072  -3.096  -1.460  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.297  -1.621  -2.521  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.702  -1.917  -2.549  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.824  -3.375  -3.091  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.979  -5.403  -1.868  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.380  -1.497   1.055  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.385  -4.771   2.604  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.884  -3.999   2.032  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.823  -3.128   3.188  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.420  -2.374  -0.630  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.841  -2.394   1.347  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.996  -0.970   2.073  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.208  -2.557   1.990  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   19   83                                             
CONECT   10    9   11   84   85                                             
CONECT   11   10   12   18                                                  
CONECT   12   11   13   86                                                  
CONECT   13   12   14   87                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   88                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   89                                                  
CONECT   19    9   20   21                                                  
CONECT   20   19   90   91   92                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31   93                                             
CONECT   24   23   25   94   95                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   96                                                  
CONECT   27   26   28   97                                                  
CONECT   28   27   29   98                                                  
CONECT   29   28   30   99                                                  
CONECT   30   29   25  100                                                  
CONECT   31   23   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39  101                                             
CONECT   35   34   36  102  103                                             
CONECT   36   35   37  104  105                                             
CONECT   37   36   38   31  106                                             
CONECT   38   37  107                                                       
CONECT   39   34   40  108                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50  109                                             
CONECT   43   42   44  110  111                                             
CONECT   44   43   45  112  113                                             
CONECT   45   44   46  114  115                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47  116  117                                                  
CONECT   49   47  118  119                                                  
CONECT   50   42   51  120                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   67  121                                             
CONECT   54   53   55  122                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   63  123                                             
CONECT   58   57   59  124  125                                             
CONECT   59   58   60  126  127                                             
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60  128                                                       
CONECT   63   57   64  129                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64  130  131  132                                             
CONECT   66   64                                                            
CONECT   67   53   68   69  133                                             
CONECT   68   67  134  135  136                                             
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   15                                                            
CONECT   89   18                                                            
CONECT   90   20                                                            
CONECT   91   20                                                            
CONECT   92   20                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   58                                                            
CONECT  126   59                                                            
CONECT  127   59                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   65                                                            
CONECT  131   65                                                            
CONECT  132   65                                                            
CONECT  133   67                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
CONECT  136   68                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  278    0
END
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3D PDB for NP0005372 (Cl-Cyanopeptolin W)

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SMILES for NP0005372 (Cl-Cyanopeptolin W)
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
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INCHI for NP0005372 (Cl-Cyanopeptolin W)
InChI=1S/C47H65ClN10O13/c1-6-24(2)38-46(70)71-25(3)39(56-41(65)31(52-26(4)59)16-19-37(62)63)43(67)53-30(13-10-20-51-47(49)50)40(64)54-32-15-18-36(61)58(44(32)68)34(22-27-11-8-7-9-12-27)45(69)57(5)33(42(66)55-38)23-28-14-17-35(60)29(48)21-28/h7-9,11-12,14,17,21,24-25,30-34,36,38-39,60-61H,6,10,13,15-16,18-20,22-23H2,1-5H3,(H,52,59)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t24-,25+,30+,31-,32+,33+,34+,36-,38+,39+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
4-{[(2S,5S,11S,12S,15S,18S,21R)-2-benzyl-8-(butan-2-yl)-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-hydroxyphenyl)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]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyethylidene)amino]butanoateGenerator
Chemical FormulaC47H65ClN10O13
Average Mass1013.5400 Da
Monoisotopic Mass1012.44211 Da
IUPAC Name(4R)-4-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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}-4-acetamidobutanoic acid
Traditional Name(4R)-4-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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}-4-acetamidobutanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)[C@H](CC2=CC(Cl)=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(CCC(O)=O)NC(C)=O)[C@H](C)OC1=O)C2=O
InChI Identifier
InChI=1S/C47H65ClN10O13/c1-6-24(2)38-46(70)71-25(3)39(56-41(65)31(52-26(4)59)16-19-37(62)63)43(67)53-30(13-10-20-51-47(49)50)40(64)54-32-15-18-36(61)58(44(32)68)34(22-27-11-8-7-9-12-27)45(69)57(5)33(42(66)55-38)23-28-14-17-35(60)29(48)21-28/h7-9,11-12,14,17,21,24-25,30-34,36,38-39,60-61H,6,10,13,15-16,18-20,22-23H2,1-5H3,(H,52,59)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t24?,25-,30-,31?,32-,33-,34-,36+,38?,39-/m0/s1
InChI KeyQEIMRSYKGCXPIU-PHZUTIMTSA-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 sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid ester
    • 

  • Alpha-amino acid or derivatives
    • 

  • 2-chlorophenol
    • 

  • 2-halophenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Piperidinone
    • 

  • Phenol
    • 

  • Halobenzene
    • 

  • Delta-lactam
    • 

  • Chlorobenzene
    • 

  • Benzenoid
    • 

  • Piperidine
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Aryl chloride
    • 

  • Cyclic carboximidic acid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Lactone
    • 

  • Lactam
    • 

  • Guanidine
    • 

  • Carboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Carboximidamide
    • 

  • Polyol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Alkanolamine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.97ALOGPS
logP-2.1ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)10.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area354.58 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity253.47 m³·mol⁻¹ChemAxon
Polarizability102.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028825  
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 Compound146684850  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References