Np mrd loader

Showing NP-Card for Glomosporin (NP0003351)

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Record Information
Version2.0
Created at2020-12-09 00:38:17 UTC
Updated at2021-07-15 16:46:12 UTC
NP-MRD IDNP0003351
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlomosporin
Provided ByNPAtlasNPAtlas Logo
DescriptionGlomosporin 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. Glomosporin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Glomosporin is found in Glomospora sp BAUA2825 and Glomospora sp. BAUA 2825. Glomosporin was first documented in 2000 (PMID: 10908117). Based on a literature review very few articles have been published on glomosporin (PMID: 10966075).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003351 (Glomosporin)


  Mrv1652307012117083D          

139139  0  0  0  0            999 V2000
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 64137  1  0  0  0  0
 64138  1  0  0  0  0
 65139  1  0  0  0  0
M  END
Download

3D MOL for NP0003351 (Glomosporin)

     RDKit          3D

139139  0  0  0  0  0  0  0  0999 V2000
   13.3710    1.4738   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7212    1.2416   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5794    2.1771   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    2.0482   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770    0.6466   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040    0.2927    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   -1.1021    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -1.4958    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560   -0.6141    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.6633    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.2284    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.4405    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -0.7127    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4190   -1.6884   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.4468    1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.3501   -0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6361    0.8209    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.1308    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.2013    2.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    2.4203    2.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    3.2832    2.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3913    4.5170    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    4.3476    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    2.5676    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.3540    2.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3698    3.6454   -0.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6436    4.2306    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625    5.4088   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2558    5.2489   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1659    3.9358   -2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8182    1.8308   -1.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8864    1.0045   -1.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4695    0.1491   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5724   -0.7129   -1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1916   -0.6470   -0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9935   -1.5488   -2.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4247    0.2474   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594    0.1432    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -0.3762    0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -1.3872   -0.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3518   -2.6121   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357   -3.3442    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -2.9411    1.6540 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5115   -2.7286    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -4.0300   -0.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7608   -3.5997   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.3839   -1.3805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -3.8425   -0.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1577   -4.8764   -0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5418   -5.6384    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -5.8171   -1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.5856   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.8009    1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -1.3816   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617    1.2753   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431    2.5173   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9422    0.7927   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4845    1.4021    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4235    0.1583   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9893    3.2118   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891    2.0051    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003351 (Glomosporin)


  Mrv1652307012117083D          

139139  0  0  0  0            999 V2000
   13.3710    1.4738   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7212    1.2416   -0.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5794    2.1771   -0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4667    2.0482   -1.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8770    0.6466   -1.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3040    0.2927    0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7296   -1.1021    0.1252 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1682   -1.4958    1.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0560   -0.6141    1.9366 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8768   -0.6633    0.9269 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8431    0.2284    1.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5738    0.4405    0.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003351

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H71N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-42(4,67)29-19-32(57)46-27(20-52)39(64)45-22(2)35(60)47-26(18-33(58)59)38(63)49-24(16-30(43)55)36(61)48-25(17-31(44)56)37(62)50-28(21-53)40(65)51-34(23(3)54)41(66)68-29/h22-29,34,52-54,67H,5-21H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,60)(H,48,61)(H,49,63)(H,50,62)(H,51,65)(H,58,59)/t22-,23-,24+,25-,26+,27+,28-,29+,34-,42-/m1/s1

> <INCHI_KEY>
INJLZOSCEJMAGG-ADTDQJCQSA-N

> <FORMULA>
C42H71N9O17

> <MOLECULAR_WEIGHT>
974.076

> <EXACT_MASS>
973.496791862

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.11843769383722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,6R,9R,12S,15S,18R,21S,25S)-9,12-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-[(2R)-2-hydroxytetradecan-2-yl]-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-15-yl]acetic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-5.123192917333332

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.019695099862233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.896012624947533

> <JCHEM_POLAR_SURFACE_AREA>
434.3999999999999

> <JCHEM_REFRACTIVITY>
232.98890000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6R,9R,12S,15S,18R,21S,25S)-9,12-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-[(2R)-2-hydroxytetradecan-2-yl]-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-15-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003351 (Glomosporin)

     RDKit          3D

139139  0  0  0  0  0  0  0  0999 V2000
   13.3710    1.4738   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7212    1.2416   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5794    2.1771   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    2.0482   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770    0.6466   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040    0.2927    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   -1.1021    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -1.4958    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560   -0.6141    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.6633    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.2284    1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.4405    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -0.7127    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4190   -1.6884   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.4468    1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840   -0.3501   -0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6361    0.8209    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    1.1308    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.2013    2.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    2.4203    2.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    3.2832    2.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3913    4.5170    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    4.3476    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    2.5676    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.3540    2.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    2.9018    1.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635    3.1635   -0.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2854    3.0231   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    4.5296   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    5.4711   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502    4.6797    0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3698    3.6454   -0.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6436    4.2306    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0625    5.4088   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2558    5.2489   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2499    6.6698    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    3.1138   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    3.9358   -2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8182    1.8308   -1.7892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8864    1.0045   -1.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4695    0.1491   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5724   -0.7129   -1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1916   -0.6470   -0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9935   -1.5488   -2.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4247    0.2474   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2594    0.1432    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -0.3762    0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -1.3872   -0.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3518   -2.6121   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357   -3.3442    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -2.9411    1.6540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3421   -4.4706    0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.6073   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -0.5567   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -2.7286    0.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -4.0300   -0.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9777   -5.0648    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -5.1486    1.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -4.0279   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -3.5997   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.3839   -1.3805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -3.8425   -0.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1577   -4.8764   -0.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5418   -5.6384    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -5.8171   -1.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.5856   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.8009    1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -1.3816   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617    1.2753   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431    2.5173   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9422    0.7927   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4845    1.4021    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4235    0.1583   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9893    3.2118   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891    2.0051    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    2.3489   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307    2.7239   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    0.6807   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -0.1225   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861    1.0363    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1711    0.2519    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037   -1.8297   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9713   -1.1009   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873   -1.4701    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475   -2.5373    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    0.4062    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183   -0.9503    2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -1.7467    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.2520   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    0.0436    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    1.2600    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    0.9246   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    1.2866    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -2.6371    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.2763   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.9981   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -2.0270    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.0049   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    0.5916    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    1.7226   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    2.8223    3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    3.7246    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    5.1812    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    5.1963    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    4.1111    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003    2.9754    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    2.4931   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.4151   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    4.0402   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    2.5614   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    5.6371    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353    2.7764    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4880    4.5417    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    3.5416    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4014    6.8033    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687    1.3755   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7212    1.7083   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7534    0.8681   -3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5988   -0.4064   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6414    0.2511   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2008   -1.4849   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -0.0859    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -0.8863   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440   -3.2856   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3674   -2.3341   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2785   -3.6510    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5607   -1.9613    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -2.6334    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -4.3919   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -6.0716    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3075   -4.9894    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -6.5597   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  4 76  1  0
  4 77  1  0
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  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  0
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 65139  1  0
M  END
Download

PDB for NP0003351 (Glomosporin)

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      13.371   1.474  -1.755  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.721   1.242  -0.400  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.579   2.177  -0.135  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.467   2.048  -1.153  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.877   0.647  -1.180  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.304   0.293   0.181  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.730  -1.102   0.125  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.168  -1.496   1.452  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.056  -0.614   1.937  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.877  -0.663   0.927  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.843   0.228   1.491  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.574   0.441   0.775  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.690  -0.713   0.493  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.419  -1.688  -0.404  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.397  -1.447   1.655  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.384  -0.350  -0.138  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.636   0.821   0.361  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.651   1.131   1.792  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.864   0.201   2.617  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.439   2.420   2.350  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.719   3.283   2.122  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.391   4.517   1.367  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.181   4.348   0.123  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.954   2.568   1.782  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.920   1.354   2.299  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.083   2.902   1.068  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.364   3.163  -0.314  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.285   3.023  -1.295  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.010   4.530  -0.362  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.307   5.471  -0.793  0.00  0.00           O+0
HETATM   31  N   UNK     0      -5.350   4.680   0.071  0.00  0.00           N+0
HETATM   32  C   UNK     0      -6.370   3.645  -0.016  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.644   4.231   0.518  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.063   5.409  -0.272  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.256   5.249  -1.519  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.250   6.670   0.288  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.458   3.114  -1.393  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.166   3.936  -2.342  0.00  0.00           O+0
HETATM   39  N   UNK     0      -6.818   1.831  -1.789  0.00  0.00           N+0
HETATM   40  C   UNK     0      -7.886   1.004  -1.243  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.470   0.149  -2.339  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.572  -0.713  -1.970  0.00  0.00           C+0
HETATM   43  N   UNK     0     -10.192  -0.647  -0.706  0.00  0.00           N+0
HETATM   44  O   UNK     0      -9.993  -1.549  -2.806  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.425   0.247  -0.062  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.259   0.143   0.918  0.00  0.00           O+0
HETATM   47  N   UNK     0      -6.186  -0.376   0.141  0.00  0.00           N+0
HETATM   48  C   UNK     0      -5.536  -1.387  -0.670  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.352  -2.612  -0.887  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.736  -3.344   0.338  0.00  0.00           C+0
HETATM   51  N   UNK     0      -6.510  -2.941   1.654  0.00  0.00           N+0
HETATM   52  O   UNK     0      -7.342  -4.471   0.162  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.136  -1.607  -0.241  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.376  -0.557  -0.398  0.00  0.00           O+0
HETATM   55  N   UNK     0      -3.511  -2.729   0.294  0.00  0.00           N+0
HETATM   56  C   UNK     0      -3.237  -4.030  -0.249  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.978  -5.065   0.831  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.152  -5.149   1.618  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.235  -4.028  -1.337  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.761  -3.600  -2.449  0.00  0.00           O+0
HETATM   61  N   UNK     0      -0.903  -4.384  -1.381  0.00  0.00           N+0
HETATM   62  C   UNK     0       0.295  -3.842  -0.831  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.158  -4.876  -0.177  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.542  -5.638   0.940  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.484  -5.817  -1.183  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.152  -2.586  -0.050  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.412  -2.801   1.084  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.527  -1.382  -0.407  0.00  0.00           O+0
HETATM   69  H   UNK     0      14.462   1.275  -1.699  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.243   2.517  -2.109  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.942   0.793  -2.525  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.485   1.402   0.382  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.424   0.158  -0.297  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.989   3.212  -0.228  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.189   2.005   0.864  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.774   2.349  -2.160  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.631   2.724  -0.814  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.046   0.681  -1.929  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.625  -0.123  -1.421  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.586   1.036   0.524  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.171   0.252   0.894  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.504  -1.830  -0.188  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.971  -1.101  -0.688  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.987  -1.470   2.206  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.747  -2.537   1.378  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.433   0.406   2.063  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.718  -0.950   2.932  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.640  -1.747   0.906  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.247  -0.252  -0.029  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.686   0.044   2.608  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.335   1.260   1.534  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.854   0.925  -0.218  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.061   1.287   1.294  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.673  -2.637   0.063  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.283  -1.276  -0.923  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.722  -1.998  -1.265  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.137  -2.027   1.950  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.682  -0.005  -1.232  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.466   0.592   0.140  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.800   1.723  -0.285  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.167   2.822   3.009  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.990   3.725   3.176  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.329   5.181   1.940  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.298   5.196   1.298  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.141   4.111   0.199  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.000   2.975   1.655  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.219   2.493  -0.675  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.457   2.415  -0.945  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.906   4.040  -1.630  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.674   2.561  -2.241  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.573   5.637   0.480  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.135   2.776   0.645  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.488   4.542   1.589  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.504   3.542   0.523  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.401   6.803   1.292  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.269   1.375  -2.581  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.721   1.708  -0.960  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.753   0.868  -3.175  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.599  -0.406  -2.791  0.00  0.00           H+0
HETATM  120  H   UNK     0     -10.641   0.251  -0.380  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.201  -1.485  -0.112  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.608  -0.086   1.005  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.509  -0.886  -1.710  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.944  -3.286  -1.667  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.367  -2.334  -1.344  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.279  -3.651   2.382  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.561  -1.961   1.982  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.143  -2.633   1.308  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.244  -4.392  -0.657  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.838  -6.072   0.395  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.135  -4.854   1.480  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.037  -4.635   2.459  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.684  -5.261  -1.974  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.920  -3.522  -1.738  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.135  -4.475   0.157  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.344  -6.239   0.634  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.291  -6.369   1.302  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.308  -4.989   1.835  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.832  -6.560  -1.186  0.00  0.00           H+0
CONECT    1    2   69   70   71                                             
CONECT    2    1    3   72   73                                             
CONECT    3    2    4   74   75                                             
CONECT    4    3    5   76   77                                             
CONECT    5    4    6   78   79                                             
CONECT    6    5    7   80   81                                             
CONECT    7    6    8   82   83                                             
CONECT    8    7    9   84   85                                             
CONECT    9    8   10   86   87                                             
CONECT   10    9   11   88   89                                             
CONECT   11   10   12   90   91                                             
CONECT   12   11   13   92   93                                             
CONECT   13   12   14   15   16                                             
CONECT   14   13   94   95   96                                             
CONECT   15   13   97                                                       
CONECT   16   13   17   68   98                                             
CONECT   17   16   18   99  100                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21  101                                                  
CONECT   21   20   22   24  102                                             
CONECT   22   21   23  103  104                                             
CONECT   23   22  105                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27  106                                                  
CONECT   27   26   28   29  107                                             
CONECT   28   27  108  109  110                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32  111                                                  
CONECT   32   31   33   37  112                                             
CONECT   33   32   34  113  114                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34  115                                                       
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  116                                                  
CONECT   40   39   41   45  117                                             
CONECT   41   40   42  118  119                                             
CONECT   42   41   43   44                                                  
CONECT   43   42  120  121                                                  
CONECT   44   42                                                            
CONECT   45   40   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  122                                                  
CONECT   48   47   49   53  123                                             
CONECT   49   48   50  124  125                                             
CONECT   50   49   51   52                                                  
CONECT   51   50  126  127                                                  
CONECT   52   50                                                            
CONECT   53   48   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56  128                                                  
CONECT   56   55   57   59  129                                             
CONECT   57   56   58  130  131                                             
CONECT   58   57  132                                                       
CONECT   59   56   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  133                                                  
CONECT   62   61   63   66  134                                             
CONECT   63   62   64   65  135                                             
CONECT   64   63  136  137  138                                             
CONECT   65   63  139                                                       
CONECT   66   62   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   16                                                       
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    2                                                            
CONECT   73    2                                                            
CONECT   74    3                                                            
CONECT   75    3                                                            
CONECT   76    4                                                            
CONECT   77    4                                                            
CONECT   78    5                                                            
CONECT   79    5                                                            
CONECT   80    6                                                            
CONECT   81    6                                                            
CONECT   82    7                                                            
CONECT   83    7                                                            
CONECT   84    8                                                            
CONECT   85    8                                                            
CONECT   86    9                                                            
CONECT   87    9                                                            
CONECT   88   10                                                            
CONECT   89   10                                                            
CONECT   90   11                                                            
CONECT   91   11                                                            
CONECT   92   12                                                            
CONECT   93   12                                                            
CONECT   94   14                                                            
CONECT   95   14                                                            
CONECT   96   14                                                            
CONECT   97   15                                                            
CONECT   98   16                                                            
CONECT   99   17                                                            
CONECT  100   17                                                            
CONECT  101   20                                                            
CONECT  102   21                                                            
CONECT  103   22                                                            
CONECT  104   22                                                            
CONECT  105   23                                                            
CONECT  106   26                                                            
CONECT  107   27                                                            
CONECT  108   28                                                            
CONECT  109   28                                                            
CONECT  110   28                                                            
CONECT  111   31                                                            
CONECT  112   32                                                            
CONECT  113   33                                                            
CONECT  114   33                                                            
CONECT  115   36                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   41                                                            
CONECT  119   41                                                            
CONECT  120   43                                                            
CONECT  121   43                                                            
CONECT  122   47                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   49                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
CONECT  132   58                                                            
CONECT  133   61                                                            
CONECT  134   62                                                            
CONECT  135   63                                                            
CONECT  136   64                                                            
CONECT  137   64                                                            
CONECT  138   64                                                            
CONECT  139   65                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  278    0
END
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3D PDB for NP0003351 (Glomosporin)

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SMILES for NP0003351 (Glomosporin)
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]
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INCHI for NP0003351 (Glomosporin)
InChI=1S/C42H71N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-42(4,67)29-19-32(57)46-27(20-52)39(64)45-22(2)35(60)47-26(18-33(58)59)38(63)49-24(16-30(43)55)36(61)48-25(17-31(44)56)37(62)50-28(21-53)40(65)51-34(23(3)54)41(66)68-29/h22-29,34,52-54,67H,5-21H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,60)(H,48,61)(H,49,63)(H,50,62)(H,51,65)(H,58,59)/t22-,23-,24+,25-,26+,27+,28-,29+,34-,42-/m1/s1
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Synonyms
ValueSource
2-[(18R)-9,12-Bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acidChEBI
2-[(18R)-9,12-Bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetateGenerator
Chemical FormulaC42H71N9O17
Average Mass974.0760 Da
Monoisotopic Mass973.49679 Da
IUPAC Name2-[(3R,6R,9R,12S,15S,18R,21S,25S)-9,12-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-[(2R)-2-hydroxytetradecan-2-yl]-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-15-yl]acetic acid
Traditional Name[(3R,6R,9R,12S,15S,18R,21S,25S)-9,12-bis(carbamoylmethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-[(2R)-2-hydroxytetradecan-2-yl]-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-15-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC(C)(O)C1CC(=O)NC(CO)C(=O)N[C@H](C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N[C@H]([C@@H](C)O)C(=O)O1
InChI Identifier
InChI=1S/C42H71N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-42(4,67)29-19-32(57)46-27(20-52)39(64)45-22(2)35(60)47-26(18-33(58)59)38(63)49-24(16-30(43)55)36(61)48-25(17-31(44)56)37(62)50-28(21-53)40(65)51-34(23(3)54)41(66)68-29/h22-29,34,52-54,67H,5-21H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,60)(H,48,61)(H,49,63)(H,50,62)(H,51,65)(H,58,59)/t22-,23-,24?,25?,26?,27?,28?,29?,34-,42?/m1/s1
InChI KeyINJLZOSCEJMAGG-ADTDQJCQSA-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
Glomospora sp BAUA2825NPAtlas
Glomospora sp. BAUA 2825-
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
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  • Alpha-amino acid ester
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • Dicarboxylic acid or derivatives
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  • Tertiary alcohol
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  • Carboxamide group
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  • Carboxylic acid ester
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  • Lactam
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  • Lactone
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  • Secondary carboxylic acid amide
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  • Secondary alcohol
    • 

  • Primary carboxylic acid amide
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  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Oxacycle
    • 

  • Azacycle
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  • Organoheterocyclic compound
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  • Organic nitrogen compound
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  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.49ALOGPS
logP-5.1ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area434.4 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity232.99 m³·mol⁻¹ChemAxon
Polarizability99.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002098  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00015578  
Chemspider ID28533002  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID65975  
Good Scents IDNot Available
References
General References
  1. Ishiyama D, Sato T, Honda R, Senda H, Konno H, Kanazawa S: Glomosporin, a novel antifungal cyclic depsipeptide from Glomospora sp. II. Structure elucidation. J Antibiot (Tokyo). 2000 May;53(5):525-31. doi: 10.7164/antibiotics.53.525. [PubMed:10908117  ] 
  2. Sato T, Ishiyama D, Honda R, Senda H, Konno H, Tokumasu S, Kanazawa S: Glomosporin, a novel antifungal cyclic depsipeptide from Glomospora sp. I. Production, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 2000 Jun;53(6):597-602. doi: 10.7164/antibiotics.53.597. [PubMed:10966075  ]