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Showing NP-Card for Lyngbyastatin 7 (NP0007339)

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Record Information
Version2.0
Created at2020-12-09 04:09:56 UTC
Updated at2021-07-15 16:57:19 UTC
NP-MRD IDNP0007339
Secondary Accession NumbersNone
Natural Product Identification
Common NameLyngbyastatin 7
Provided ByNPAtlasNPAtlas Logo
DescriptionLyngbyastatin 7 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. Lyngbyastatin 7 is found in Lyngbya, Lyngbya majuscula and Lyngbya semiplena. Lyngbyastatin 7 was first documented in 2008 (PMID: 18693761). Based on a literature review very few articles have been published on lyngbyastatin 7 (PMID: 31935054) (PMID: 33002682) (PMID: 32292544) (PMID: 26709602).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007339 (Lyngbyastatin 7)


  Mrv1652307012119513D          

134137  0  0  0  0            999 V2000
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    1.8119    1.7343    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.3455    1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.6873    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -1.9074    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.4058   -1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9225   -0.7545   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    0.1763   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    1.3306   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for NP0007339 (Lyngbyastatin 7)

     RDKit          3D

134137  0  0  0  0  0  0  0  0999 V2000
    3.3528    2.0830    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.5800    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    1.7343    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.3455    1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.6873    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -1.9074    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.4058   -1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9225   -0.7545   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    0.1763   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    1.3306   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -0.0782   -1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6794   -1.5295   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -2.2843   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170   -1.9130    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072   -2.1907    2.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231   -1.3048    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0631    0.7377   -0.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    1.5515   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    1.6536   -1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7939    2.3472    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8199    3.2727   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4668    4.0970    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779    5.0694    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6078    4.4181   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -1.1912   -2.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3298   -2.4858   -2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -1.2963   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -1.4358   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -0.9444   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -2.2574   -1.6005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4323   -3.4745   -2.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7332   -4.1910   -2.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -4.4607   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -1.4314   -2.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.1987   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8142   -0.3209   -2.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -1.9104   -0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1909   -2.4955   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8868   -3.2638   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8689   -2.8303    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4769   -3.5979    1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0533   -4.9061    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6144   -5.7427    2.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3814   -0.2940    1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.3224    0.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4694    2.7869    2.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    2.1274   -0.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    2.3475   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    3.2184   -0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    1.4247    3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.9216    3.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5242    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0302    2.9283    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913    1.6673    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.9284   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6480    2.6888   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875    4.5997    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9476    5.7469   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1696    3.7242    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007339 (Lyngbyastatin 7)


  Mrv1652307012119513D          

134137  0  0  0  0            999 V2000
    3.3528    2.0830    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.5800    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    1.7343    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.3455    1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.6873    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -1.9074    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.4058   -1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9225   -0.7545   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    0.1763   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    1.3306   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -0.0782   -1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6794   -1.5295   -1.2701 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3537   -2.2843   -0.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1170   -1.9130    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072   -2.1907    2.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231   -1.3048    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0631    0.7377   -0.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    1.5515   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371    1.6536   -1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7939    2.3472    0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8199    3.2727   -0.1728 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4668    4.0970    0.9339 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4779    5.0694    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6078    4.4181   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([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])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H66N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,57,60H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33+,34+,35+,36+,39-,40+,41+/m1/s1

> <INCHI_KEY>
DZIGKKCSWPSVIO-SWEGFNRNSA-N

> <FORMULA>
C48H66N8O12

> <MOLECULAR_WEIGHT>
947.1

> <EXACT_MASS>
946.480019597

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
100.6623844597051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-hexanamidopentanediamide

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.0717598906666654

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.592460306831004

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500045612140934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763

> <JCHEM_POLAR_SURFACE_AREA>
295.9699999999999

> <JCHEM_REFRACTIVITY>
247.2714

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-hexanamidopentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007339 (Lyngbyastatin 7)

     RDKit          3D

134137  0  0  0  0  0  0  0  0999 V2000
    3.3528    2.0830    2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.5800    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    1.7343    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.3455    1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -0.6873    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -1.9074    0.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.4058   -1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5982    1.3306   -0.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7072   -2.1907    2.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231   -1.3048    1.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007339 (Lyngbyastatin 7)

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       3.353   2.083   2.741  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.502   2.580   1.615  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.812   1.734   0.817  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.933   0.346   1.091  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.129  -0.687   0.148  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.009  -1.907   0.433  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.506  -0.406  -1.299  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.922  -0.755  -1.470  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.919   0.176  -1.186  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.598   1.331  -0.778  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.367  -0.078  -1.318  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.679  -1.530  -1.270  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.354  -2.284  -0.039  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.117  -1.913   1.165  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.707  -2.191   2.490  0.00  0.00           N+0
HETATM   16  O   UNK     0       8.223  -1.305   1.015  0.00  0.00           O+0
HETATM   17  N   UNK     0       7.063   0.738  -0.336  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.156   1.552  -0.651  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.637   1.654  -1.817  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.794   2.347   0.428  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.820   3.273  -0.173  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.467   4.097   0.934  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.478   5.069   0.412  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.608   4.418  -0.314  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.677  -1.191  -2.262  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.330  -2.486  -2.717  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.367  -1.296  -1.936  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.651  -1.436  -1.178  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.835  -0.944  -0.002  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.865  -2.257  -1.601  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.432  -3.474  -2.406  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.733  -4.191  -2.781  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.683  -4.461  -1.527  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.826  -1.431  -2.258  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.178  -1.199  -1.885  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.814  -0.321  -2.550  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.847  -1.910  -0.799  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.191  -2.495  -1.257  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.887  -3.264  -0.223  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.869  -2.830   0.619  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.477  -3.598   1.591  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.053  -4.906   1.718  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.614  -5.743   2.669  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.059  -5.402   0.890  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.478  -4.603  -0.069  0.00  0.00           C+0
HETATM   46  N   UNK     0      -4.866  -1.298   0.494  0.00  0.00           N+0
HETATM   47  C   UNK     0      -4.178  -2.159   1.534  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.404  -0.086   0.968  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.381  -0.294   1.826  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.133   1.322   0.737  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.093   2.037  -0.223  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.499   1.999   0.308  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.904   3.036   1.153  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.217   2.989   1.651  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.069   1.953   1.313  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.665   0.937   0.481  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.369   1.018   0.013  0.00  0.00           C+0
HETATM   58  N   UNK     0      -3.813   1.820   0.676  0.00  0.00           N+0
HETATM   59  C   UNK     0      -2.745   1.804  -0.224  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.619   1.560  -1.441  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.420   2.171   0.418  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.589   3.657   0.782  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.926   3.919   1.382  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.413   2.591   1.923  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.469   2.787   2.764  0.00  0.00           O+0
HETATM   66  N   UNK     0      -0.340   2.127  -0.545  0.00  0.00           N+0
HETATM   67  C   UNK     0       1.017   2.348  -0.219  0.00  0.00           C+0
HETATM   68  O   UNK     0       1.662   3.218  -0.932  0.00  0.00           O+0
HETATM   69  H   UNK     0       2.707   1.425   3.390  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.642   2.922   3.385  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.225   1.524   2.410  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.482   3.665   1.464  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.883   0.073   2.109  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.445   0.686  -1.370  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.152  -1.702  -1.799  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.766   0.287  -2.315  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.214  -1.995  -2.177  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.793  -1.643  -1.448  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.585  -3.363  -0.230  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.274  -2.220   0.250  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.146  -1.513   3.033  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.946  -3.090   2.996  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.705   0.754   0.670  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.030   2.928   1.003  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.291   1.667   1.180  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.397   3.928  -0.954  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.648   2.689  -0.664  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.688   4.600   1.534  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.970   3.356   1.603  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.855   5.673   1.268  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.948   5.747  -0.312  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.170   3.724   0.342  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.239   3.838  -1.172  0.00  0.00           H+0
HETATM   94  H   UNK     0      13.319   5.171  -0.750  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.701  -0.557  -3.228  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.635  -3.121  -1.887  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.119  -2.231  -3.438  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.552  -3.020  -3.311  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.336  -2.692  -0.688  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.818  -3.256  -3.269  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.478  -3.453  -3.086  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.564  -5.003  -3.506  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.086  -4.661  -1.841  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.384  -4.396  -1.764  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.812  -4.123  -0.473  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.062  -5.503  -1.671  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.489  -0.930  -3.136  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.241  -2.890  -0.724  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.829  -1.638  -1.550  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.065  -3.110  -2.153  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.213  -1.809   0.524  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.252  -3.214   2.237  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.172  -5.761   3.599  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.740  -6.422   1.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.702  -4.984  -0.722  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.694  -2.048   2.493  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.284  -3.230   1.259  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.097  -1.946   1.533  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.603   1.804   1.732  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.143   1.411  -1.123  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.745   3.066  -0.424  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.251   3.830   1.408  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.600   3.747   2.305  0.00  0.00           H+0
HETATM  124  H   UNK     0     -11.098   1.884   1.685  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.261   0.102   0.175  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.017   0.224  -0.659  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.176   1.541   1.270  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.740   4.008   1.385  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.525   4.205  -0.206  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.631   4.300   0.601  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.793   4.669   2.182  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.629   2.062   2.458  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.781   3.739   2.716  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.582   1.920  -1.534  0.00  0.00           H+0
CONECT    1    2   69   70   71                                             
CONECT    2    1    3   72                                                  
CONECT    3    2    4   67                                                  
CONECT    4    3    5   73                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25   74                                             
CONECT    8    7    9   75                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17   76                                             
CONECT   12   11   13   77   78                                             
CONECT   13   12   14   79   80                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   81   82                                                  
CONECT   16   14                                                            
CONECT   17   11   18   83                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   84   85                                             
CONECT   21   20   22   86   87                                             
CONECT   22   21   23   88   89                                             
CONECT   23   22   24   90   91                                             
CONECT   24   23   92   93   94                                             
CONECT   25    7   26   27   95                                             
CONECT   26   25   96   97   98                                             
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34   99                                             
CONECT   31   30   32   33  100                                             
CONECT   32   31  101  102  103                                             
CONECT   33   31  104  105  106                                             
CONECT   34   30   35  107                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   46  108                                             
CONECT   38   37   39  109  110                                             
CONECT   39   38   40   45                                                  
CONECT   40   39   41  111                                                  
CONECT   41   40   42  112                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  113                                                       
CONECT   44   42   45  114                                                  
CONECT   45   44   39  115                                                  
CONECT   46   37   47   48                                                  
CONECT   47   46  116  117  118                                             
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   58  119                                             
CONECT   51   50   52  120  121                                             
CONECT   52   51   53   57                                                  
CONECT   53   52   54  122                                                  
CONECT   54   53   55  123                                                  
CONECT   55   54   56  124                                                  
CONECT   56   55   57  125                                                  
CONECT   57   56   52  126                                                  
CONECT   58   50   59   64                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   66  127                                             
CONECT   62   61   63  128  129                                             
CONECT   63   62   64  130  131                                             
CONECT   64   63   65   58  132                                             
CONECT   65   64  133                                                       
CONECT   66   61   67  134                                                  
CONECT   67   66   68    3                                                  
CONECT   68   67                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    2                                                            
CONECT   73    4                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   17                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   26                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   53                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   61                                                            
CONECT  128   62                                                            
CONECT  129   62                                                            
CONECT  130   63                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   65                                                            
CONECT  134   66                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  274    0
END
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3D PDB for NP0007339 (Lyngbyastatin 7)

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SMILES for NP0007339 (Lyngbyastatin 7)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([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])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0007339 (Lyngbyastatin 7)
InChI=1S/C48H66N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,57,60H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33+,34+,35+,36+,39-,40+,41+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-Benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxyhexylidene)amino]pentanediimidateGenerator
Chemical FormulaC48H66N8O12
Average Mass947.1000 Da
Monoisotopic Mass946.48002 Da
IUPAC Name(2S)-N-[(5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-hexanamidopentanediamide
Traditional Name(2S)-N-[(5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-hexanamidopentanediamide
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)\C(NC1=O)=C\C)C2=O)C(C)C
InChI Identifier
InChI=1S/C48H66N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,57,60H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33+,34+,35+,36+,39-,40+,41+/m1/s1
InChI KeyDZIGKKCSWPSVIO-SWEGFNRNSA-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
Lyngbya majuscula-
Lyngbya semiplenaLOTUS Database
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
    • 

  • Glutamine or derivatives
    • 

  • Macrolide lactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid ester
    • 

  • Macrolactam
    • 

  • Alpha-amino acid amide
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Piperidinone
    • 

  • Phenol
    • 

  • Delta-lactam
    • 

  • Fatty acyl
    • 

  • Fatty amide
    • 

  • Benzenoid
    • 

  • N-acyl-amine
    • 

  • Piperidine
    • 

  • Monocyclic benzene moiety
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Lactam
    • 

  • Lactone
    • 

  • Secondary carboxylic acid amide
    • 

  • Primary carboxylic acid amide
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Alkanolamine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP2.54ALOGPS
logP1.07ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area295.97 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity247.27 m³·mol⁻¹ChemAxon
Polarizability100.66 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001143  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00039673  
Chemspider ID23310527  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23657291  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Taori K, Paul VJ, Luesch H: Kempopeptins A and B, serine protease inhibitors with different selectivity profiles from a marine cyanobacterium, Lyngbya sp. J Nat Prod. 2008 Sep;71(9):1625-9. doi: 10.1021/np8002172. Epub 2008 Aug 12. [PubMed:18693761  ] 
  2. Keller L, Canuto KM, Liu C, Suzuki BM, Almaliti J, Sikandar A, Naman CB, Glukhov E, Luo D, Duggan BM, Luesch H, Koehnke J, O'Donoghue AJ, Gerwick WH: Tutuilamides A-C: Vinyl-Chloride-Containing Cyclodepsipeptides from Marine Cyanobacteria with Potent Elastase Inhibitory Properties. ACS Chem Biol. 2020 Mar 20;15(3):751-757. doi: 10.1021/acschembio.9b00992. Epub 2020 Jan 28. [PubMed:31935054  ] 
  3. Chen QY, Luo D, Seabra GM, Luesch H: Ahp-Cyclodepsipeptides as tunable inhibitors of human neutrophil elastase and kallikrein 7: Total synthesis of tutuilamide A, serine protease selectivity profile and comparison with lyngbyastatin 7. Bioorg Med Chem. 2020 Dec 1;28(23):115756. doi: 10.1016/j.bmc.2020.115756. Epub 2020 Sep 9. [PubMed:33002682  ] 
  4. Luo D, Luesch H: Ahp-Cyclodepsipeptide Inhibitors of Elastase: Lyngbyastatin 7 Stability, Scalable Synthesis, and Focused Library Analysis. ACS Med Chem Lett. 2020 Mar 4;11(4):419-425. doi: 10.1021/acsmedchemlett.9b00473. eCollection 2020 Apr 9. [PubMed:32292544  ] 
  5. Luo D, Chen QY, Luesch H: Total Synthesis of the Potent Marine-Derived Elastase Inhibitor Lyngbyastatin 7 and in Vitro Biological Evaluation in Model Systems for Pulmonary Diseases. J Org Chem. 2016 Jan 15;81(2):532-44. doi: 10.1021/acs.joc.5b02386. Epub 2015 Dec 28. [PubMed:26709602  ]