NP-MRD: Showing NP-Card for Pterulamide III (NP0006617)

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Record Information

Version

2.0

Created at

2020-12-09 03:34:53 UTC

Updated at

2021-07-15 16:55:19 UTC

NP-MRD ID

NP0006617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pterulamide III

Provided By

NPAtlas

Description

Pterulamide III belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Pterulamide III is found in Plerula sp. and Pterula sp.. Based on a literature review very few articles have been published on Pterulamide III.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

111111  0  0  0  0            999 V2000
   -8.7623   -1.9859    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -0.5180    1.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1555   -0.1025    1.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0260    1.4065    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -0.8984    1.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1692   -0.8837   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -0.6446   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360   -1.0971   -1.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793   -1.0270   -2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -0.8389    1.5556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -2.0061    2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    0.2312    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.2177    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    0.3823    1.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7710    1.2473    1.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    0.7661    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.4109    0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    1.5946   -0.5282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7852    2.2434   -1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5591    1.2268   -2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    3.1956   -2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    1.0442   -1.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.8371   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -0.1952   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -0.8637   -1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.6860   -2.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7007   -1.8894   -3.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0861   -3.1091   -2.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.6306   -4.6021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9079   -1.0564   -4.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.7962   -1.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -0.0767   -1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -1.5945   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -2.2131    0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -1.8130    0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6729   -2.4068    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.6363    0.9291 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3936    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -0.5856    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   -1.6635   -0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763    0.4278    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694    0.2607    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4692    1.1906    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2749    2.3234    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.5289    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224    1.5797    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    1.0609    3.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3209    0.3270    4.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    2.4833    3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8365   -2.2688    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4055   -2.6352    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2393   -2.3182    2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1539   -0.0526    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -0.0976    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9519   -0.2966    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2840    1.8450    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0125    1.8251    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5252   -1.9947    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1838   -1.3100   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044   -0.3906   -3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0672   -2.0421   -3.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021   -0.5456   -2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -2.9363    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -2.1063    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017   -1.9053    3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -0.5967    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    2.2091    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    2.5517    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    2.8712   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    0.3776   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    0.8999   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    1.6614   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    4.0880   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    3.5109   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    2.6220   -2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    1.8986   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    2.8819   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    1.4327   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    0.1775   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -2.2227   -3.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.9017   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -3.7483   -3.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2570   -2.6449   -5.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -1.0448   -5.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -0.9506   -5.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -0.0311   -4.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -1.6908   -4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357   -0.7997   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.7392   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.4326   -2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -2.5495    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -3.3713    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9392   -1.7637    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    0.4095    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    1.3455    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6393   -0.6286   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4398    1.0173    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0686    3.0407    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8461    3.4133    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    1.7837    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    1.1413    3.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    0.3368    4.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0141   -0.7180    4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3224    3.1801    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   -8.7623   -1.9859    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -0.5180    1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5929    1.8371   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0861   -3.1091   -2.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.6306   -4.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119063D          

111111  0  0  0  0            999 V2000
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   11.4398    1.0173    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0816    1.7837    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3022    0.8639    5.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -0.7180    4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    2.5226    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    2.8269    4.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    3.1801    2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
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  1 50  1  0  0  0  0
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  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  1  0  0  0
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  4 57  1  0  0  0  0
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  5 59  1  6  0  0  0
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 49109  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006617

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N6O6/c1-15-24(7)30(32(44)38-10)42(13)36(48)28(22(3)4)39-33(45)29(23(5)6)41(12)37(49)31(25(8)16-2)43(14)34(46)26(9)40(11)35(47)27-20-18-17-19-21-27/h17-26,28-31H,15-16H2,1-14H3,(H,38,44)(H,39,45)/t24-,25-,26-,28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
VUIRIWVOQOHERQ-NCAIPCCISA-N

> <FORMULA>
C37H62N6O6

> <MOLECULAR_WEIGHT>
686.939

> <EXACT_MASS>
686.47308374

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.71153571112833

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-(N-methyl-1-phenylformamido)propanamido]pentanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamide

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.6987896673333314

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.436199685086837

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.71546720599046

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4097032556334002

> <JCHEM_POLAR_SURFACE_AREA>
139.44

> <JCHEM_REFRACTIVITY>
191.29129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-(N-methyl-1-phenylformamido)propanamido]pentanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
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   10.2749    2.3234    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.5289    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224    1.5797    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    1.0609    3.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3209    0.3270    4.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    2.4833    3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8156   -2.5495    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -3.3713    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -2.6806    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.7637    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    0.4095    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    1.3455    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284    0.1327    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6393   -0.6286   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4398    1.0173    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0686    3.0407    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8461    3.4133    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    1.7837    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    1.1413    3.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    0.3368    4.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022    0.8639    5.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -0.7180    4.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    2.5226    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    2.8269    4.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    3.1801    2.7329 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 14 47  1  0
 47 48  1  0
 47 49  1  0
 46 41  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  1
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  6
  8 60  1  0
  9 61  1  0
  9 62  1  0
  9 63  1  0
 11 64  1  0
 11 65  1  0
 11 66  1  0
 14 67  1  1
 15 68  1  0
 18 69  1  1
 19 70  1  1
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 26 80  1  6
 27 81  1  6
 28 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 30 89  1  0
 32 90  1  0
 32 91  1  0
 32 92  1  0
 35 93  1  6
 36 94  1  0
 36 95  1  0
 36 96  1  0
 38 97  1  0
 38 98  1  0
 38 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 45103  1  0
 46104  1  0
 47105  1  1
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
M  END

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      -8.762  -1.986   1.748  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.584  -0.518   1.573  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.155  -0.103   1.795  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.026   1.407   1.611  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.177  -0.898   1.024  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.169  -0.884  -0.414  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.032  -0.645  -1.019  0.00  0.00           O+0
HETATM    8  N   UNK     0      -7.236  -1.097  -1.293  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.979  -1.027  -2.748  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.803  -0.839   1.556  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.368  -2.006   2.299  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.920   0.231   1.377  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.298   1.218   0.650  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.558   0.382   1.931  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.771   1.247   1.013  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.613   0.766   0.388  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.243  -0.411   0.623  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.171   1.595  -0.528  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.785   2.243  -1.515  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.559   1.227  -2.263  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.033   3.196  -2.434  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.348   1.044  -1.070  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.593   1.837  -0.970  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.511  -0.195  -1.761  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.455  -0.864  -1.881  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.758  -0.686  -2.299  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.701  -1.889  -3.204  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.086  -3.109  -2.629  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.258  -1.631  -4.602  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.908  -1.056  -4.790  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.909  -0.796  -1.416  0.00  0.00           N+0
HETATM   32  C   UNK     0       5.101  -0.077  -1.814  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.934  -1.595  -0.258  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.823  -2.213   0.085  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.086  -1.813   0.600  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.673  -2.407   1.960  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.861  -0.636   0.929  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.135   0.394   1.636  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.208  -0.586   0.606  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.652  -1.664  -0.009  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.176   0.428   0.823  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.469   0.261   0.267  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.469   1.191   0.446  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.275   2.323   1.166  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.050   2.529   1.721  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.022   1.580   1.541  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.542   1.061   3.288  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.321   0.327   4.341  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.047   2.483   3.204  0.00  0.00           C+0
HETATM   50  H   UNK     0      -9.836  -2.269   1.938  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.406  -2.635   0.955  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.239  -2.318   2.693  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.154  -0.053   2.465  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.075  -0.098   0.705  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.952  -0.297   2.884  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.284   1.845   2.290  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.907   1.602   0.544  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.012   1.825   1.990  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.525  -1.995   1.297  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.184  -1.310  -0.960  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.804  -0.391  -3.152  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.067  -2.042  -3.172  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.002  -0.546  -2.919  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.851  -2.936   1.897  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.292  -2.106   2.398  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.802  -1.905   3.328  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.094  -0.597   2.028  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.098   2.209   0.853  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.533   2.552   0.039  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.480   2.871  -0.925  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.886   0.378  -1.638  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.045   0.900  -3.192  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.536   1.661  -2.643  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.327   4.088  -1.913  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.683   3.511  -3.273  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.812   2.622  -2.854  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.013   1.899  -1.986  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.365   2.882  -0.672  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.246   1.433  -0.197  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.121   0.178  -3.066  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.823  -2.223  -3.344  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.289  -2.902  -1.925  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.634  -3.748  -3.482  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.858  -3.738  -2.120  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.257  -2.645  -5.110  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.037  -1.045  -5.150  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.689  -0.951  -5.901  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.786  -0.031  -4.395  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.093  -1.691  -4.391  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.936  -0.800  -1.908  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.404   0.739  -1.154  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.932   0.433  -2.811  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.816  -2.550   0.110  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.150  -3.371   1.693  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.551  -2.681   2.549  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.939  -1.764   2.443  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.422   0.410   2.709  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.156   1.345   1.120  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.028   0.133   1.679  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.639  -0.629  -0.306  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.440   1.017   0.002  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.069   3.041   1.295  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.846   3.413   2.302  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.082   1.784   2.014  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.495   1.141   3.677  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.387   0.337   4.015  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.302   0.864   5.318  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.014  -0.718   4.466  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.024   2.523   2.681  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.182   2.827   4.256  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.322   3.180   2.733  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4    5   55                                             
CONECT    4    3   56   57   58                                             
CONECT    5    3    6   10   59                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   60                                                  
CONECT    9    8   61   62   63                                             
CONECT   10    5   11   12                                                  
CONECT   11   10   64   65   66                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   47   67                                             
CONECT   15   14   16   68                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22   69                                             
CONECT   19   18   20   21   70                                             
CONECT   20   19   71   72   73                                             
CONECT   21   19   74   75   76                                             
CONECT   22   18   23   24                                                  
CONECT   23   22   77   78   79                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31   80                                             
CONECT   27   26   28   29   81                                             
CONECT   28   27   82   83   84                                             
CONECT   29   27   30   85   86                                             
CONECT   30   29   87   88   89                                             
CONECT   31   26   32   33                                                  
CONECT   32   31   90   91   92                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   93                                             
CONECT   36   35   94   95   96                                             
CONECT   37   35   38   39                                                  
CONECT   38   37   97   98   99                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43  100                                                  
CONECT   43   42   44  101                                                  
CONECT   44   43   45  102                                                  
CONECT   45   44   46  103                                                  
CONECT   46   45   41  104                                                  
CONECT   47   14   48   49  105                                             
CONECT   48   47  106  107  108                                             
CONECT   49   47  109  110  111                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  222    0
END

RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   -8.7623   -1.9859    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -0.5180    1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555   -0.1025    1.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0260    1.4065    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773   -0.8984    1.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1692   -0.8837   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -0.6446   -1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-(N-methyl-1-phenylformamido)propanamido]pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanimidate	Generator

Chemical Formula

C₃₇H₆₂N₆O₆

Average Mass

686.9390 Da

Monoisotopic Mass

686.47308 Da

IUPAC Name

(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-(N-methyl-1-phenylformamido)propanamido]pentanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamide

Traditional Name

(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-(N-methyl-1-phenylformamido)propanamido]pentanamido]-3-methylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylpentanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)C1=CC=CC=C1)C(C)C)C(=O)NC

InChI Identifier

InChI=1S/C37H62N6O6/c1-15-24(7)30(32(44)38-10)42(13)36(48)28(22(3)4)39-33(45)29(23(5)6)41(12)37(49)31(25(8)16-2)43(14)34(46)26(9)40(11)35(47)27-20-18-17-19-21-27/h17-26,28-31H,15-16H2,1-14H3,(H,38,44)(H,39,45)/t24-,25-,26-,28-,29-,30-,31-/m0/s1

InChI Key

VUIRIWVOQOHERQ-NCAIPCCISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plerula sp.	-	KNApSAcK
Pterula sp.	NPAtlas	17067148

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Isoleucine or derivatives
Valine or derivatives
Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
N-acyl-amine
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.92	ALOGPS
logP	3.7	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	191.29 m³·mol⁻¹	ChemAxon
Polarizability	77.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009725

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041794

Chemspider ID

17250097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16091508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pterulamide III (NP0006617)

MOL for NP0006617 (Pterulamide III)

3D MOL for NP0006617 (Pterulamide III)

3D SDF for NP0006617 (Pterulamide III)

3D-SDF for NP0006617 (Pterulamide III)

PDB for NP0006617 (Pterulamide III)

3D PDB for NP0006617 (Pterulamide III)

SMILES for NP0006617 (Pterulamide III)

INCHI for NP0006617 (Pterulamide III)

Structure for NP0006617 (Pterulamide III)

3D Structure for NP0006617 (Pterulamide III)