NP-MRD: Showing NP-Card for prenocardiamide A (NP0043343)

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Record Information

Version

1.0

Created at

2021-06-21 00:46:38 UTC

Updated at

2021-06-30 00:18:58 UTC

NP-MRD ID

NP0043343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prenocardiamide A

Provided By

JEOL Database JEOL Logo

Description

Prenocardiamide A 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. prenocardiamide A is found in Nocardiopsis sp. CNX037. It was first documented in 2021 (PMID: 34125202). Based on a literature review very few articles have been published on Prenocardiamide A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168) (PMID: 34092268) (PMID: 34077866).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102463D          

110110  0  0  0  0            999 V2000
    0.0760   -0.5388   -6.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -1.8126   -5.8130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1573   -1.6024   -5.2698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0367   -0.9198   -6.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.8220   -3.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3204   -1.4211   -2.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -0.6832   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.4852   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.4409   -0.9355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -1.1210   -1.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2531    0.0587   -0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7186    0.1662   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    1.4016   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -1.2198    0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -2.0803    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -3.0250    1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.7100    2.8458 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5779    0.9229    3.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    0.0352    4.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5121   -0.9202    3.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -2.2558    3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -2.7207    4.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -3.0827    2.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9575   -2.6599    1.4895 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.2977   -4.6084    3.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0561   -5.0222    4.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -5.4495    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    1.4671    4.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5717    1.9967    2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.5511    5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -2.8961    3.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4230   -3.3031    2.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.8067   -3.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -1.7357   -3.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1898    0.5337   -1.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1229    1.7955   -0.9884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2671    1.6429    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    2.1694    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    2.0629    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.4398    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    1.3179    3.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7854    1.0065    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    0.6630   -2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713    1.5294   -2.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -0.3365   -3.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.0165   -5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.1199   -6.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6922   -0.9785   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.1497    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.7760   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7966    0.4145   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    1.4395   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    2.2229   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    1.5971   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8224   -6.5160    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4747    2.1379    4.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7086    1.9501    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.0453    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    0.9251    4.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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M  END

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
    0.0760   -0.5388   -6.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -1.8126   -5.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5121   -0.9202    3.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102463D          

110110  0  0  0  0            999 V2000
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   -6.1258    2.0823   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4330    0.4342    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963    0.6041    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570   -1.0429   -3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
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  5  6  1  0  0  0  0
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  9 62  1  6  0  0  0
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 50110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043343

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H60N6O8/c1-11-22(10)30(35(48)39-26(36(49)50)17-23-12-14-24(43)15-13-23)42-31(44)25(16-18(2)3)38-33(46)28(20(6)7)41-34(47)29(21(8)9)40-32(45)27(37)19(4)5/h12-15,18-22,25-30,43H,11,16-17,37H2,1-10H3,(H,38,46)(H,39,48)(H,40,45)(H,41,47)(H,42,44)(H,49,50)/t22-,25+,26-,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
WNLJDDUDQICBAH-NQPQJUOKSA-N

> <FORMULA>
C36H60N6O8

> <MOLECULAR_WEIGHT>
704.91

> <EXACT_MASS>
704.447262916

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.75228802723245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
1.0752903953189992

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.524497691964655

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.497098170351145

> <JCHEM_PKA_STRONGEST_BASIC>
8.191770158139441

> <JCHEM_POLAR_SURFACE_AREA>
229.04999999999998

> <JCHEM_REFRACTIVITY>
187.84120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
    0.0760   -0.5388   -6.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -1.8126   -5.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -1.6024   -5.2698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0367   -0.9198   -6.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.8220   -3.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3204   -1.4211   -2.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -0.6832   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.4852   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.4409   -0.9355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -1.1210   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.0587   -0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7186    0.1662   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    1.4016   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -1.2198    0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -2.0803    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -3.0250    1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.7100    2.8458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7062   -1.3258    3.6180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.0489    3.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    0.9229    3.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    0.0352    4.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5121   -0.9202    3.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -2.2558    3.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -2.7207    4.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -3.0827    2.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9575   -2.6599    1.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -4.6084    3.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0561   -5.0222    4.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323   -5.4495    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    1.4671    4.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5717    1.9967    2.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.5511    5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -2.8961    3.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6825   -2.5536    4.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -3.3031    2.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.8067   -3.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -1.7357   -3.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    0.3251   -2.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    0.5337   -1.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1229    1.7955   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    1.6429    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    2.1694    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    2.0629    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401    1.4398    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    1.3179    3.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    0.9119    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    1.0065    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    0.6630   -2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713    1.5294   -2.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -0.3365   -3.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.0165   -5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.1199   -6.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -0.7907   -6.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -2.3694   -6.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -2.4533   -5.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -2.6055   -5.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.1242   -6.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -0.9296   -6.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -1.4399   -7.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    0.2163   -4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -2.4229   -2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.5128   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.0204   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -0.9785   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.1497    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.7760   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.9447   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    0.4145   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    1.4395   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    2.2229   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    1.5971   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -0.3885    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -0.8538    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -2.0680    4.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.3001    5.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.7169    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690   -2.7717    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -3.1783    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -2.9519    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -4.8668    3.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -6.0971    4.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -4.8044    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -4.5058    5.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -5.3304    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -6.5160    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -5.1715    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    2.1379    4.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    1.4363    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086    1.9501    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.0453    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    0.9251    4.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    2.5816    5.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    1.2249    6.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -3.7615    3.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -2.3406    5.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -1.6783    4.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -3.3915    5.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -4.1290    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -3.6403    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -2.4669    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    0.9054   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3688   -0.3551   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    2.0823   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649    2.6495   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    2.6773   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    2.4828    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    1.4547    3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    0.4342    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963    0.6041    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570   -1.0429   -3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
 22 21  1  0
  9 10  1  0
 27 28  1  0
 10 11  1  0
 33 34  1  0
 11 12  1  0
 27 29  1  0
 11 13  1  0
 19 18  1  0
 21 30  1  0
  5 36  1  0
 22 23  1  0
 36 38  1  0
 30 31  1  0
 36 37  2  0
  5  3  1  0
 30 32  1  0
  3  4  1  0
 19 20  2  0
  3  2  1  0
 17 15  1  0
  2  1  1  0
 18 17  1  0
 38 39  1  0
 33 35  1  0
 39 48  1  0
 23 25  1  0
 15 16  2  0
 48 49  2  0
 21 19  1  0
 39 40  1  0
 15 14  1  0
 40 41  1  0
 23 24  2  0
 41 42  2  0
 14  9  1  0
 42 43  1  0
 17 33  1  0
 43 44  2  0
  9  7  1  0
 44 46  1  0
 25 27  1  0
 46 47  2  0
 47 41  1  0
  7  6  1  0
 44 45  1  0
 25 26  1  0
 48 50  1  0
  5  6  1  0
 22 76  1  0
 21 75  1  1
 18 74  1  0
 17 73  1  6
 33 94  1  1
 34 95  1  0
 34 96  1  0
 34 97  1  0
 25 77  1  6
 27 80  1  1
 28 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  1
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 32 93  1  0
 35 98  1  0
 35 99  1  0
 35100  1  0
 14 72  1  0
  9 62  1  6
  6 61  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  1
 12 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 13 71  1  0
  5 60  1  6
 38101  1  0
  3 56  1  1
  4 57  1  0
  4 58  1  0
  4 59  1  0
  2 54  1  0
  2 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 39102  1  1
 26 78  1  0
 26 79  1  0
 40103  1  0
 40104  1  0
 42105  1  0
 43106  1  0
 46108  1  0
 47109  1  0
 45107  1  0
 50110  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.076  -0.539  -6.051  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.724  -1.813  -5.813  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.157  -1.602  -5.270  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.037  -0.920  -6.327  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.198  -0.822  -3.936  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.320  -1.421  -2.935  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.845  -0.683  -1.874  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.188   0.485  -1.702  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.113  -1.441  -0.936  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.584  -1.121  -1.259  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.253   0.059  -0.520  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.719   0.166  -0.958  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.564   1.402  -0.745  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.272  -1.220   0.445  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.097  -2.080   1.455  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.866  -3.025   1.271  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.464  -1.710   2.846  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.706  -1.326   3.618  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.226  -0.049   3.619  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.578   0.923   3.232  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.654   0.035   4.226  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.512  -0.920   3.522  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.595  -2.256   3.859  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.006  -2.721   4.829  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.422  -3.083   2.835  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.958  -2.660   1.490  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.298  -4.608   3.078  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.056  -5.022   4.349  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.832  -5.449   1.911  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.231   1.467   4.224  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.572   1.997   2.827  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.471   1.551   5.120  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.212  -2.896   3.484  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.683  -2.554   4.902  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.423  -3.303   2.638  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.617  -0.807  -3.318  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.419  -1.736  -3.410  0.00  0.00           O+0
HETATM   38  N   UNK     0      -3.924   0.325  -2.603  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.190   0.534  -1.876  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.123   1.796  -0.988  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.267   1.643   0.249  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.969   2.169   0.299  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.202   2.063   1.461  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.740   1.440   2.580  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.025   1.318   3.734  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.024   0.912   2.553  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.785   1.006   1.387  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.411   0.663  -2.821  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.271   1.529  -2.726  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.540  -0.337  -3.725  0.00  0.00           O+0
HETATM   51  H   UNK     0       0.236   0.017  -5.123  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.419   0.120  -6.770  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.061  -0.791  -6.457  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.781  -2.369  -6.757  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.162  -2.453  -5.123  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.574  -2.606  -5.103  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.746   0.124  -6.482  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.091  -0.930  -6.032  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.965  -1.440  -7.289  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.885   0.216  -4.102  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.170  -2.423  -2.962  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.033  -2.513  -1.127  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.169  -2.020  -1.022  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.692  -0.979  -2.343  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.250  -0.150   0.557  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.250  -0.776  -0.792  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.239   0.945  -0.390  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.797   0.415  -2.022  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.599   1.440  -0.236  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.165   2.223  -0.339  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.410   1.597  -1.812  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.818  -0.389   0.661  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.131  -0.854   2.751  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.265  -2.068   4.036  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.550  -0.300   5.267  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.823  -0.717   2.574  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.469  -2.772   2.938  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.466  -3.178   0.776  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.974  -2.952   1.382  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.240  -4.867   3.217  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.947  -6.097   4.531  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.126  -4.804   4.257  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.684  -4.506   5.237  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.213  -5.330   1.016  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.822  -6.516   2.162  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.862  -5.172   1.660  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.475   2.138   4.653  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.392   1.436   2.366  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.709   1.950   2.158  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.884   3.045   2.884  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.285   0.925   4.741  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.838   2.582   5.178  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.237   1.225   6.139  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.539  -3.761   3.551  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.836  -2.341   5.562  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.341  -1.678   4.900  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.235  -3.392   5.340  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.966  -4.129   3.109  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.119  -3.640   1.642  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.120  -2.467   2.515  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.127   0.905  -2.334  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.369  -0.355  -1.258  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.126   2.082  -0.645  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.765   2.650  -1.579  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.543   2.677  -0.564  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.200   2.483   1.485  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.073   1.455   3.531  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.433   0.434   3.439  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.796   0.604   1.384  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.857  -1.043  -3.624  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1   54   55                                             
CONECT    3    5    4    2   56                                             
CONECT    4    3   57   58   59                                             
CONECT    5   36    3    6   60                                             
CONECT    6    7    5   61                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9   10   14    7   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   12   13   65                                             
CONECT   12   11   66   67   68                                             
CONECT   13   11   69   70   71                                             
CONECT   14   15    9   72                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17   15   18   33   73                                             
CONECT   18   19   17   74                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   22   30   19   75                                             
CONECT   22   21   23   76                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   27   26   77                                             
CONECT   26   25   78   79                                                  
CONECT   27   28   29   25   80                                             
CONECT   28   27   81   82   83                                             
CONECT   29   27   84   85   86                                             
CONECT   30   21   31   32   87                                             
CONECT   31   30   88   89   90                                             
CONECT   32   30   91   92   93                                             
CONECT   33   34   35   17   94                                             
CONECT   34   33   95   96   97                                             
CONECT   35   33   98   99  100                                             
CONECT   36    5   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39  101                                                  
CONECT   39   38   48   40  102                                             
CONECT   40   39   41  103  104                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43  105                                                  
CONECT   43   42   44  106                                                  
CONECT   44   43   46   45                                                  
CONECT   45   44  107                                                       
CONECT   46   44   47  108                                                  
CONECT   47   46   41  109                                                  
CONECT   48   39   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48  110                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   50                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  220    0
END

RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
    0.0760   -0.5388   -6.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -1.8126   -5.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -1.6024   -5.2698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0367   -0.9198   -6.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.8220   -3.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3204   -1.4211   -2.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -0.6832   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.4852   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.4409   -0.9355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5840   -1.1210   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.0587   -0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7186    0.1662   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    1.4016   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -1.2198    0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -2.0803    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -3.0250    1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2375    1.2249    6.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀N₆O₈

Average Mass

704.9100 Da

Monoisotopic Mass

704.44726 Da

IUPAC Name

(2S)-2-[(2S,3S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S,3S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H60N6O8/c1-11-22(10)30(35(48)39-26(36(49)50)17-23-12-14-24(43)15-13-23)42-31(44)25(16-18(2)3)38-33(46)28(20(6)7)41-34(47)29(21(8)9)40-32(45)27(37)19(4)5/h12-15,18-22,25-30,43H,11,16-17,37H2,1-10H3,(H,38,46)(H,39,48)(H,40,45)(H,41,47)(H,42,44)(H,49,50)/t22-,25+,26-,27+,28+,29-,30-/m0/s1

InChI Key

WNLJDDUDQICBAH-NQPQJUOKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Nocardiopsis sp. CNX037	JEOL database	Wu, Z. -C., et al, J. Nat. Prod. 76, 694 (2013)

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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organic oxide
Organooxygen compound
Amine
Organic oxygen compound
Organic nitrogen 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	0.34	ALOGPS
logP	1.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	229.05 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	187.84 m³·mol⁻¹	ChemAxon
Polarizability	76.75 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29416624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665782

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Stevens D, Harrison SL, Kolamunnage-Dona R, Lip GYH, Lane DA: The Atrial Fibrillation Better Care pathway for managing atrial fibrillation: a review. Europace. 2021 Jun 14. pii: 6298528. doi: 10.1093/europace/euab092. [PubMed:34125202 ]
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Arumugam S, Abul Asan Sathali MS, Ramaiah S, Krishnan G: Diversification of Dawkinsia filamentosa (Valenciennes, 1844) and their growth conditions by the impact of toxic metals in the river Tamiraparani. Ecotoxicology. 2021 Aug;30(6):1043-1055. doi: 10.1007/s10646-021-02427-0. Epub 2021 Jun 7. [PubMed:34100190 ]
Wang C, Li H, Zhao Y, Cheng R, Shi XX, Gao JH, Ren XY: [Study on the effect of antibiotics application in perioperative period on carotid artery and serum interleukin-6 in periodontitis rats with hyperlipidemia or diabetes]. Zhonghua Kou Qiang Yi Xue Za Zhi. 2021 Jun 9;56(6):557-564. doi: 10.3760/cma.j.cn112144-20210131-00051. [PubMed:34098671 ]
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Showing NP-Card for prenocardiamide A (NP0043343)

MOL for NP0043343 (prenocardiamide A)

3D MOL for NP0043343 (prenocardiamide A)

3D SDF for NP0043343 (prenocardiamide A)

3D-SDF for NP0043343 (prenocardiamide A)

PDB for NP0043343 (prenocardiamide A)

3D PDB for NP0043343 (prenocardiamide A)

SMILES for NP0043343 (prenocardiamide A)

INCHI for NP0043343 (prenocardiamide A)

Structure for NP0043343 (prenocardiamide A)

3D Structure for NP0043343 (prenocardiamide A)