NP-MRD: Showing NP-Card for stylissamide F (NP0035286)

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Record Information

Version

1.0

Created at

2021-06-20 18:46:27 UTC

Updated at

2021-06-30 00:06:11 UTC

NP-MRD ID

NP0035286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stylissamide F

Provided By

JEOL Database JEOL Logo

Description

Stylissamide F belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. stylissamide F is found in Stylissa caribica. It was first documented in 2010 (PMID: 20349940). Based on a literature review very few articles have been published on Stylissamide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120463D          

118123  0  0  0  0            999 V2000
    2.0482   -0.7992    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.9706    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.0269    3.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -2.0168    3.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -3.0600    2.8471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5515   -2.6573    3.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1241   -1.5767    2.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5010   -1.0370    2.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3865   -0.3893    4.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.8843    4.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.0453    5.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    2.0976    3.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3334    2.3020    3.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8774    1.8269    2.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8038    2.2841    1.4087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5569    2.1777    2.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    2.5200    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    2.9870    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    2.3174    2.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3540    3.5733    3.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7068    3.4011    3.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.7423    4.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    4.0032    2.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.8613    1.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    2.6712    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    3.8857    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.9573   -0.8586 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5804    2.4709   -1.1807 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2746    1.5998   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.9352   -3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.1112   -4.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.0549   -4.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.3995   -2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.4221   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    2.2651   -1.9316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.4554   -2.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    1.9395   -3.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -0.0529   -2.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2987   -0.7717   -3.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5173   -1.9063   -3.7137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9080   -1.3863   -3.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0140   -0.6408   -2.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.4424   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.0208   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.8941   -2.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9091   -0.0303   -3.4645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7641    1.0592   -2.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5265    0.3023   -1.7612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6138   -0.7398   -1.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319   -1.4958   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261   -1.3710    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -2.5076    0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9848   -3.8411   -0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7356   -4.6717   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -4.5198   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -5.2464   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -6.1306    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -6.2899    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -5.5642    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216   -2.7349    1.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -2.1517    2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -2.5751    3.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.6399    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.8026    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.0650    4.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -2.0558    4.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -3.9586    3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.3347    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -2.3184    4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -3.5504    3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.7245    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.9860    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.3167    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -1.0399    4.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1361    1.4796    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4071    4.3577    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    0.8498    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    0.8823   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    3.5080   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4927   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.8383   -3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    1.3808   -5.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -0.6932   -4.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -1.3079   -2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0954    3.2423   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.2205   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4191   -6.9815    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
    2.0482   -0.7992    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3935    2.9870    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120463D          

118123  0  0  0  0            999 V2000
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    0.9623   -3.3347    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035286

> <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@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C1=O)C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H56N10O9/c44-43(45)46-19-7-15-28-36(56)49-30(24-27-13-5-2-6-14-27)40(60)53-22-10-18-34(53)42(62)52-21-9-17-33(52)39(59)48-29(23-26-11-3-1-4-12-26)37(57)50-31(25-35(54)55)41(61)51-20-8-16-32(51)38(58)47-28/h1-6,11-14,28-34H,7-10,15-25H2,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,54,55)(H4,44,45,46)/t28-,29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
AFISAWGAPBROEZ-NXBWRCJVSA-N

> <FORMULA>
C43H56N10O9

> <MOLECULAR_WEIGHT>
856.982

> <EXACT_MASS>
856.423173423

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.32222984414274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,9S,12S,15S,21S,24S,27S)-9,24-dibenzyl-12-(3-carbamimidamidopropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{15,19}]triacontan-21-yl]acetic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-2.8221105086090703

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.476837789897408

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6104929817938824

> <JCHEM_PKA_STRONGEST_BASIC>
11.903723627986214

> <JCHEM_POLAR_SURFACE_AREA>
276.53

> <JCHEM_REFRACTIVITY>
232.8483

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,9S,12S,15S,21S,24S,27S)-9,24-dibenzyl-12-(3-carbamimidamidopropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{15,19}]triacontan-21-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
    2.0482   -0.7992    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -0.9706    2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.0269    3.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -2.0168    3.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -3.0600    2.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.6573    3.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.5767    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.0370    2.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3865   -0.3893    4.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.8843    4.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.0453    5.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    2.0976    3.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3334    2.3020    3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774    1.8269    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038    2.2841    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    2.1777    2.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    2.5200    1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935    2.9870    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    2.3174    2.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3540    3.5733    3.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    3.4011    3.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.7423    4.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    4.0032    2.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.8613    1.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    2.6712    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    3.8857    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    1.9573   -0.8586 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5804    2.4709   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.5998   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.9352   -3.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.1112   -4.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.0549   -4.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -0.3995   -2.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    0.4221   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    2.2651   -1.9316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    1.4554   -2.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    1.9395   -3.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -0.0529   -2.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2987   -0.7717   -3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -1.9063   -3.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -1.3863   -3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -0.6408   -2.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.4424   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.0208   -0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -0.8941   -2.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9091   -0.0303   -3.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    1.0592   -2.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    0.3023   -1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.7398   -1.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319   -1.4958   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261   -1.3710    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -2.5076    0.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9848   -3.8411   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -4.6717   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -4.5198   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -5.2464   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -6.1306    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -6.2899    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  N   UNK     0       2.048  -0.799   1.214  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.224  -0.971   2.477  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.838  -0.027   3.198  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.813  -2.017   3.216  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.880  -3.060   2.847  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.552  -2.657   3.209  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.124  -1.577   2.277  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.501  -1.037   2.692  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.386  -0.389   4.005  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.414   0.884   4.446  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.248   1.045   5.662  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.811   2.098   3.590  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.333   2.302   3.714  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.877   1.827   2.375  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.804   2.284   1.409  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.557   2.178   2.152  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.376   2.520   1.520  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.393   2.987   0.376  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.035   2.317   2.266  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.354   3.573   3.034  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.707   3.401   3.662  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.907   2.742   4.673  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.709   4.003   2.985  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.940   1.861   1.260  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.632   2.671   0.391  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.754   3.886   0.565  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.172   1.957  -0.859  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.580   2.471  -1.181  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.275   1.600  -2.203  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.248   1.935  -3.562  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.864   1.111  -4.505  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.510  -0.055  -4.098  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.539  -0.400  -2.748  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.923   0.422  -1.804  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.222   2.265  -1.932  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.280   1.455  -2.495  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.485   1.940  -3.335  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.279  -0.053  -2.160  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.299  -0.772  -3.055  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.517  -1.906  -3.714  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.908  -1.386  -3.756  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.014  -0.641  -2.517  0.00  0.00           N+0
HETATM   43  C   UNK     0      -2.117  -0.442  -1.716  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.001   0.021  -0.580  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.489  -0.894  -2.266  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.909  -0.030  -3.465  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.764   1.059  -2.831  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.527   0.302  -1.761  0.00  0.00           C+0
HETATM   49  N   UNK     0      -4.614  -0.740  -1.321  0.00  0.00           N+0
HETATM   50  C   UNK     0      -4.932  -1.496  -0.211  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.026  -1.371   0.348  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.897  -2.508   0.317  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.985  -3.841  -0.442  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.736  -4.672  -0.232  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.629  -4.520  -1.078  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.459  -5.246  -0.853  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.382  -6.131   0.221  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.476  -6.290   1.069  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.647  -5.564   0.845  0.00  0.00           C+0
HETATM   60  N   UNK     0      -4.122  -2.735   1.752  0.00  0.00           N+0
HETATM   61  C   UNK     0      -3.558  -2.152   2.840  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.894  -2.575   3.951  0.00  0.00           O+0
HETATM   63  H   UNK     0       1.595  -1.640   0.849  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.176   0.803   2.729  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.722   0.065   4.198  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.148  -2.056   4.171  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.140  -3.959   3.419  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.962  -3.335   1.791  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.572  -2.318   4.251  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.184  -3.550   3.149  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.442  -0.725   2.244  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.151  -1.986   1.264  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.858  -0.317   1.960  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.318  -1.040   4.783  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.309   2.954   4.053  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.551   3.371   3.833  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.792   1.772   4.555  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.964   0.735   2.370  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.860   2.246   2.141  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.765   1.685   0.496  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.947   3.335   1.129  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.136   1.480   2.962  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.349   3.780   3.847  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.323   4.477   2.416  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.407   4.358   2.111  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.027   0.850   1.129  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.203   0.882  -0.688  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.548   3.508  -1.540  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.193   2.493  -0.269  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.741   2.838  -3.897  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.841   1.381  -5.558  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.993  -0.693  -4.833  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.043  -1.308  -2.429  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.949   0.136  -0.753  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.095   3.242  -2.173  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.453  -0.221  -1.096  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.706  -0.107  -3.826  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.144  -1.157  -2.475  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.572  -2.800  -3.080  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.902  -2.168  -4.703  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.048  -0.690  -4.590  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.646  -2.187  -3.827  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.414  -1.945  -2.549  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.525  -0.625  -4.150  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.082   0.398  -4.036  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.424   1.555  -3.547  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.120   1.819  -2.372  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.418  -0.184  -2.175  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.831   0.938  -0.924  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.910  -2.074   0.199  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.130  -3.689  -1.517  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.863  -4.415  -0.117  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.669  -3.837  -1.921  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.393  -5.128  -1.518  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.527  -6.702   0.393  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.419  -6.981   1.906  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.486  -5.697   1.525  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.894  -3.342   2.002  0.00  0.00           H+0
CONECT    1    2   63                                                       
CONECT    2    4    1    3                                                  
CONECT    3    2   64   65                                                  
CONECT    4    5    2   66                                                  
CONECT    5    6    4   67   68                                             
CONECT    6    7    5   69   70                                             
CONECT    7    8    6   71   72                                             
CONECT    8   61    7    9   73                                             
CONECT    9    8   10   74                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   13   10   16   75                                             
CONECT   13   12   14   76   77                                             
CONECT   14   13   15   78   79                                             
CONECT   15   14   16   80   81                                             
CONECT   16   17   15   12                                                  
CONECT   17   19   18   16                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   85                                                       
CONECT   24   25   19   86                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28   35   25   87                                             
CONECT   28   27   29   88   89                                             
CONECT   29   34   28   30                                                  
CONECT   30   29   31   90                                                  
CONECT   31   32   30   91                                                  
CONECT   32   31   33   92                                                  
CONECT   33   32   34   93                                                  
CONECT   34   33   29   94                                                  
CONECT   35   36   27   95                                                  
CONECT   36   38   37   35                                                  
CONECT   37   36                                                            
CONECT   38   42   36   39   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   99  100                                             
CONECT   41   40   42  101  102                                             
CONECT   42   38   43   41                                                  
CONECT   43   45   44   42                                                  
CONECT   44   43                                                            
CONECT   45   43   49   46  103                                             
CONECT   46   47   45  104  105                                             
CONECT   47   46   48  106  107                                             
CONECT   48   47   49  108  109                                             
CONECT   49   48   50   45                                                  
CONECT   50   49   52   51                                                  
CONECT   51   50                                                            
CONECT   52   53   50   60  110                                             
CONECT   53   52   54  111  112                                             
CONECT   54   53   55   59                                                  
CONECT   55   54   56  113                                                  
CONECT   56   55   57  114                                                  
CONECT   57   56   58  115                                                  
CONECT   58   57   59  116                                                  
CONECT   59   58   54  117                                                  
CONECT   60   61   52  118                                                  
CONECT   61   60    8   62                                                  
CONECT   62   61                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   27                                                            
CONECT   88   28                                                            
CONECT   89   28                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   55                                                            
CONECT  114   56                                                            
CONECT  115   57                                                            
CONECT  116   58                                                            
CONECT  117   59                                                            
CONECT  118   60                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  246    0
END

RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
    2.0482   -0.7992    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8128   -2.0168    3.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -3.0600    2.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.6573    3.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.5767    2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010   -1.0370    2.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4138    0.8843    4.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.0453    5.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    2.0976    3.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3334    2.3020    3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8038    2.2841    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56114  1  0
 57115  1  0
 58116  1  0
 59117  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₆N₁₀O₉

Average Mass

856.9820 Da

Monoisotopic Mass

856.42317 Da

IUPAC Name

2-[(3S,9S,12S,15S,21S,24S,27S)-9,24-dibenzyl-12-(3-carbamimidamidopropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{15,19}]triacontan-21-yl]acetic acid

Traditional Name

[(3S,9S,12S,15S,21S,24S,27S)-9,24-dibenzyl-12-(3-carbamimidamidopropyl)-2,8,11,14,20,23,26-heptaoxo-1,7,10,13,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{15,19}]triacontan-21-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C1=O)C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C43H56N10O9/c44-43(45)46-19-7-15-28-36(56)49-30(24-27-13-5-2-6-14-27)40(60)53-22-10-18-34(53)42(62)52-21-9-17-33(52)39(59)48-29(23-26-11-3-1-4-12-26)37(57)50-31(25-35(54)55)41(61)51-20-8-16-32(51)38(58)47-28/h1-6,11-14,28-34H,7-10,15-25H2,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,54,55)(H4,44,45,46)/t28-,29-,30-,31-,32-,33-,34-/m0/s1

InChI Key

AFISAWGAPBROEZ-NXBWRCJVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 at 303K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stylissa caribica	JEOL database	Cychon, C., et al, J. Nat. Prod. 73, 738 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidamide
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.41	ALOGPS
logP	-2.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	276.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	232.85 m³·mol⁻¹	ChemAxon
Polarizability	85.32 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214385

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46210325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cychon C, Kock M: Stylissamides E and F, cyclic heptapeptides from the caribbean sponge Stylissa caribica. J Nat Prod. 2010 Apr 23;73(4):738-42. doi: 10.1021/np900664f. [PubMed:20349940 ]
Cychon, C., et al. (2010). Cychon, C., et al, J. Nat. Prod. 73, 738 (2010). J. Nat. Prod..

Showing NP-Card for stylissamide F (NP0035286)

MOL for NP0035286 (stylissamide F)

3D MOL for NP0035286 (stylissamide F)

3D SDF for NP0035286 (stylissamide F)

3D-SDF for NP0035286 (stylissamide F)

PDB for NP0035286 (stylissamide F)

3D PDB for NP0035286 (stylissamide F)

SMILES for NP0035286 (stylissamide F)

INCHI for NP0035286 (stylissamide F)

Structure for NP0035286 (stylissamide F)

3D Structure for NP0035286 (stylissamide F)