Np mrd loader

Showing NP-Card for Apratoxin F (NP0009251)

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Record Information
Version2.0
Created at2020-12-09 06:39:39 UTC
Updated at2021-07-15 17:02:44 UTC
NP-MRD IDNP0009251
Secondary Accession NumbersNone
Natural Product Identification
Common NameApratoxin F
Provided ByNPAtlasNPAtlas Logo
DescriptionApratoxin F 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. Apratoxin F is found in Lyngbya. Apratoxin F was first documented in 2010 (PMID: 20512792). Based on a literature review very few articles have been published on Apratoxin F.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009251 (Apratoxin F)


  Mrv1652307012120313D          

127129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0009251 (Apratoxin F)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -0.5289   -7.4282    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -6.2943    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -5.5734   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8141   -6.3874   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -4.1809   -0.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4095   -3.3427    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -3.4485    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0009251 (Apratoxin F)


  Mrv1652307012120313D          

127129  0  0  0  0            999 V2000
   -0.5289   -7.4282    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -6.2943    0.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0255   -5.5734   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8141   -6.3874   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4095   -3.3427    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -3.4485    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2987   -1.6798    0.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1498    0.2194   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5156    4.0605   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    4.0820   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    5.2006   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5865    1.9357    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7328    1.9025    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4431    0.6799    2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0948   -0.5222    2.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984   -0.4603    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371   -0.4074    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -0.5922    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.6966    1.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -1.7464   -0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -2.9319   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -1.8731   -1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7914   -1.0185   -2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -3.2654   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -3.7337   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -4.1348   -1.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -5.1399   -2.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    3.2298   -2.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2238    3.5095   -1.8363 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -7.0846    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3399   -7.7817    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -5.6781    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -6.7846   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -5.3569    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -6.6621   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0587   -5.8874   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -3.8188   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6023   -1.5331    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6723   -2.7107   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -3.5715    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -2.1413    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748    1.2270    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0728    0.7300   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    1.8906   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    1.8811    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -0.5362    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041   -1.7563    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8999   -0.4927    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9019   -1.5703   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182   -0.2066   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    2.0158   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    2.1058   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5401    2.8869    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2992    2.9394    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    4.3982   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    5.4557    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    3.3391    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1323    2.6074   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    4.4157   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7096    5.4132   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    6.1080    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137    5.0512    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6747    0.8928   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8132    0.0756   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1777    2.8198    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1208   -1.2323    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702   -0.3213    2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8703    4.0027   -3.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    2.2012   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@@]2([H])N=C(SC2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H69N5O8S/c1-15-26(3)37-42(54)48(12)30(7)43(55)57-36(44(8,9)10)21-25(2)20-35(50)28(5)39-45-32(24-58-39)22-27(4)38(51)46-34(23-31-16-18-33(56-14)19-17-31)41(53)47(11)29(6)40(52)49(37)13/h16-19,22,25-26,28-30,32,34-37,50H,15,20-21,23-24H2,1-14H3,(H,46,51)/b27-22-/t25-,26-,28-,29-,30-,32+,34-,35-,36-,37-/m0/s1

> <INCHI_KEY>
BAYCKSGCVUIVNR-MJEAVDSUSA-N

> <FORMULA>
C44H69N5O8S

> <MOLECULAR_WEIGHT>
828.12

> <EXACT_MASS>
827.486685376

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
92.6984129925673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2Z,6S,9S,12S,15S,18S,20S,22S,23S)-12-[(2S)-butan-2-yl]-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.438550433333333

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.810967823140825

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904885272135338

> <JCHEM_PKA_STRONGEST_BASIC>
3.9621789920661903

> <JCHEM_POLAR_SURFACE_AREA>
158.15000000000003

> <JCHEM_REFRACTIVITY>
227.8791

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2Z,6S,9S,12S,15S,18S,20S,22S,23S)-12-[(2S)-butan-2-yl]-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009251 (Apratoxin F)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -0.5289   -7.4282    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -6.2943    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -5.5734   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8141   -6.3874   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -4.1809   -0.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4095   -3.3427    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -3.4485    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -2.4099    1.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1606    2.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -1.6798    0.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4613   -2.5767   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.4161    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.1239    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -0.0877    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.8594    0.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1498    0.2194   -0.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1647    1.2951   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -0.6932    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -0.4744   -1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939    2.0950   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    3.3702    0.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2996    3.3878    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    4.4774    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009251 (Apratoxin F)

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      -0.529  -7.428   1.372  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.032  -6.294   0.533  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.026  -5.573  -0.233  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.814  -6.387  -1.197  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.655  -4.181  -0.696  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.410  -3.343   0.504  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.670  -3.449   1.106  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.373  -2.410   1.001  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.453  -2.161   2.442  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.299  -1.680   0.154  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.461  -2.577  -0.137  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.750  -0.416   0.870  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.754   0.124   1.427  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.025  -0.088   0.813  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.929   0.859   0.489  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.150   0.219  -0.195  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.165   1.295  -0.556  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.814  -0.693   0.807  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.769  -0.474  -1.459  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.494   2.095  -0.223  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.996   3.370   0.335  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.300   3.388   1.787  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.967   4.477   0.079  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.815   4.378   1.051  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.155   4.855   2.315  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.663   5.214   0.558  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.183   6.559   0.023  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.829   4.531  -0.432  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.429   4.605  -0.393  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.147   3.541  -0.960  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.516   4.061  -1.254  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.389   4.082  -0.268  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.402   5.201  -0.265  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.440   3.113   0.794  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.789   3.575   1.946  0.00  0.00           O+0
HETATM   36  N   UNK     0       3.162   1.737   0.736  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.457   0.779  -0.267  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.773   0.908  -0.970  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.976   0.816  -0.179  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.587   1.936   0.312  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.733   1.903   1.080  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.294   0.688   1.370  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.443   0.680   2.142  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.095  -0.522   2.492  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.698  -0.460   0.887  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.537  -0.407   0.110  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.273  -0.592   0.298  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.543  -0.697   1.552  0.00  0.00           O+0
HETATM   49  N   UNK     0       2.851  -1.746  -0.367  0.00  0.00           N+0
HETATM   50  C   UNK     0       3.717  -2.932  -0.185  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.649  -1.873  -1.200  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.791  -1.018  -2.480  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.516  -3.265  -1.681  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.588  -3.734  -2.212  0.00  0.00           O+0
HETATM   55  N   UNK     0       0.429  -4.135  -1.651  0.00  0.00           N+0
HETATM   56  C   UNK     0       0.354  -5.140  -2.740  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.534   3.230  -2.340  0.00  0.00           C+0
HETATM   58  S   UNK     0      -1.224   3.510  -1.836  0.00  0.00           S+0
HETATM   59  H   UNK     0      -1.292  -7.085   2.088  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.829  -8.301   0.779  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.340  -7.782   2.003  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.613  -5.678   1.232  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.805  -6.785  -0.131  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.811  -5.357   0.611  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.854  -6.662  -0.805  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.386  -7.423  -1.369  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.059  -5.887  -2.155  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.550  -3.819  -1.265  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.405  -1.700   2.726  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.602  -1.533   2.711  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.404  -3.125   3.022  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.850  -1.383  -0.815  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.672  -2.711  -1.206  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.328  -3.571   0.316  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.344  -2.141   0.419  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.375   1.227   1.469  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.073   0.730  -0.923  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.843   1.891  -1.439  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.511   1.881   0.292  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.372  -0.536   1.808  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.704  -1.756   0.491  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.900  -0.493   0.798  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.397  -0.141  -2.289  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.902  -1.570  -1.321  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.718  -0.207  -1.712  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.812   2.016  -1.290  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.376   2.106  -0.236  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.919   3.727  -0.207  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.441   4.473   2.078  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.540   2.887   2.399  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.299   2.939   2.061  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.554   4.398  -0.938  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.474   5.456   0.176  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.476   3.339   1.116  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.433   5.793   2.252  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.078   5.511   1.480  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.724   7.071   0.831  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.781   6.407  -0.892  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.299   7.155  -0.272  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.132   2.607  -0.409  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.821   4.416  -2.228  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.710   5.413  -1.301  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.836   6.108   0.092  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.214   5.051   0.444  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.641   1.368   1.593  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.675   0.893  -1.045  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.708   1.829  -1.603  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.813   0.076  -1.721  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.184   2.910   0.097  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.178   2.820   1.445  0.00  0.00           H+0
HETATM  111  H   UNK     0      10.121  -1.232   1.632  0.00  0.00           H+0
HETATM  112  H   UNK     0      11.170  -0.321   2.773  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.595  -0.943   3.370  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.154  -1.403   1.125  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.131  -1.349  -0.233  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.332  -2.852   0.740  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.075  -3.814  -0.011  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.443  -3.034  -1.007  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.746  -1.472  -0.714  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.108  -0.148  -2.472  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.433  -1.613  -3.380  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.839  -0.797  -2.714  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.311  -5.102  -3.354  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.301  -6.157  -2.387  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.425  -4.871  -3.481  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.870   4.003  -3.033  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.701   2.201  -2.648  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4    5   64                                             
CONECT    4    3   65   66   67                                             
CONECT    5    3    6   55   68                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   69   70   71                                             
CONECT   10    8   11   12   72                                             
CONECT   11   10   73   74   75                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20   76                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16   77   78   79                                             
CONECT   18   16   80   81   82                                             
CONECT   19   16   83   84   85                                             
CONECT   20   15   21   86   87                                             
CONECT   21   20   22   23   88                                             
CONECT   22   21   89   90   91                                             
CONECT   23   21   24   92   93                                             
CONECT   24   23   25   26   94                                             
CONECT   25   24   95                                                       
CONECT   26   24   27   28   96                                             
CONECT   27   26   97   98   99                                             
CONECT   28   26   29   58                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   57  100                                             
CONECT   31   30   32  101                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32  102  103  104                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37  105                                                  
CONECT   37   36   38   47  106                                             
CONECT   38   37   39  107  108                                             
CONECT   39   38   40   46                                                  
CONECT   40   39   41  109                                                  
CONECT   41   40   42  110                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43  111  112  113                                             
CONECT   45   42   46  114                                                  
CONECT   46   45   39  115                                                  
CONECT   47   37   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49  116  117  118                                             
CONECT   51   49   52   53  119                                             
CONECT   52   51  120  121  122                                             
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56    5                                                  
CONECT   56   55  123  124  125                                             
CONECT   57   30   58  126  127                                             
CONECT   58   57   28                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   15                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   27                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   38                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END
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3D PDB for NP0009251 (Apratoxin F)

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SMILES for NP0009251 (Apratoxin F)
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)\C(=C([H])/[C@@]2([H])N=C(SC2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0009251 (Apratoxin F)
InChI=1S/C44H69N5O8S/c1-15-26(3)37-42(54)48(12)30(7)43(55)57-36(44(8,9)10)21-25(2)20-35(50)28(5)39-45-32(24-58-39)22-27(4)38(51)46-34(23-31-16-18-33(56-14)19-17-31)41(53)47(11)29(6)40(52)49(37)13/h16-19,22,25-26,28-30,32,34-37,50H,15,20-21,23-24H2,1-14H3,(H,46,51)/b27-22-/t25-,26-,28-,29-,30-,32+,34-,35-,36-,37-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H69N5O8S
Average Mass828.1200 Da
Monoisotopic Mass827.48669 Da
IUPAC Name(1R,2Z,6S,9S,12S,15S,18S,20S,22S,23S)-12-[(2S)-butan-2-yl]-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone
Traditional Name(1R,2Z,6S,9S,12S,15S,18S,20S,22S,23S)-12-[(2S)-butan-2-yl]-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-17-oxa-25-thia-5,8,11,14,27-pentaazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)\C(C)=C/C2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@H](C)N(C)C1=O)C(C)(C)C
InChI Identifier
InChI=1S/C44H69N5O8S/c1-15-26(3)37-42(54)48(12)30(7)43(55)57-36(44(8,9)10)21-25(2)20-35(50)28(5)39-45-32(24-58-39)22-27(4)38(51)46-34(23-31-16-18-33(56-14)19-17-31)41(53)47(11)29(6)40(52)49(37)13/h16-19,22,25-26,28-30,32,34-37,50H,15,20-21,23-24H2,1-14H3,(H,46,51)/b27-22-/t25-,26-,28-,29-,30-,32?,34-,35-,36-,37-/m0/s1
InChI KeyBAYCKSGCVUIVNR-MJEAVDSUSA-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
LyngbyaNPAtlas
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
    • 

  • Macrolide lactam
    • 

  • Macrolide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid ester
    • 

  • Alpha-amino acid or derivatives
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Imidothiolactone
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Cyclic carboximidic acid
    • 

  • Meta-thiazoline
    • 

  • Tertiary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Lactam
    • 

  • Carboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP5.05ALOGPS
logP5.44ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.9ChemAxon
pKa (Strongest Basic)3.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area158.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity227.88 m³·mol⁻¹ChemAxon
Polarizability92.7 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015567  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439797  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139291790  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tidgewell K, Engene N, Byrum T, Media J, Doi T, Valeriote FA, Gerwick WH: Evolved diversification of a modular natural product pathway: apratoxins F and G, two cytotoxic cyclic depsipeptides from a Palmyra collection of Lyngbya bouillonii. Chembiochem. 2010 Jul 5;11(10):1458-66. doi: 10.1002/cbic.201000070. [PubMed:20512792  ]