NP-MRD: Showing NP-Card for Labradorin 2 (NP0004458)

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Record Information

Version

2.0

Created at

2020-12-09 01:56:49 UTC

Updated at

2021-07-15 16:49:14 UTC

NP-MRD ID

NP0004458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Labradorin 2

Provided By

NPAtlas

Description

Labradorin 2 is found in Pseudomonas and Pseudomonas syringae. Labradorin 2 was first documented in 2002 (PMID: 12502316). Based on a literature review very few articles have been published on 3-(2-pentyl-1,3-oxazol-5-yl)-1H-indole.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118063D          

 37 39  0  0  0  0            999 V2000
    5.9317   -0.9388    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -0.1265   -0.4163 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6607    0.8080   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3550    0.0529   -0.3040 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2498    1.0857   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9054    0.3859   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.9192   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.1386   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.0840   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.4764   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.8093   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.8506   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    0.5665    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    0.0952    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -1.2550    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -2.0856    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.6366    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.2658    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.9698   -0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.8894    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.4240    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -1.2753    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.8063   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546    0.5131   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.3163   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.5257    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5237    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -0.5960   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    1.6369   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.7300    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.1178    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.6847   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    2.6678   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339    0.7768    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281   -1.6169    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -3.1504    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.3104    0.1922 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  8 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.9317   -0.9388    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -0.1265   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.8080   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.0529   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.0857   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    0.3859   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.9192   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.1386   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.0840   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.4764   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.8093   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.8506   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    0.5665    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    0.0952    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -1.2550    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -2.0856    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.6366    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.2658    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.9698   -0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.8894    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.4240    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -1.2753    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.8063   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546    0.5131   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.3163   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.5257    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5237    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -0.5960   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    1.6369   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.7300    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.1178    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.6847   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    2.6678   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339    0.7768    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281   -1.6169    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -3.1504    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.3104    0.1922 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19  6  1  0
 18 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END


  Mrv1652306242118063D          

 37 39  0  0  0  0            999 V2000
    5.9317   -0.9388    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -0.1265   -0.4163 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6607    0.8080   -0.4234 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3550    0.0529   -0.3040 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2498    1.0857   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9054    0.3859   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.9192   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.1386   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.0840   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.4764   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.8093   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.8506   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    0.5665    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    0.0952    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -1.2550    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -2.0856    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.6366    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.2658    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.9698   -0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.8894    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.4240    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -1.2753    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.8063   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546    0.5131   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.3163   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.5257    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5237    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -0.5960   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    1.6369   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.7300    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.1178    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.6847   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    2.6678   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339    0.7768    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281   -1.6169    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -3.1504    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.3104    0.1922 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  8 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])N=C(O2)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O/c1-2-3-4-9-16-18-11-15(19-16)13-10-17-14-8-6-5-7-12(13)14/h5-8,10-11,17H,2-4,9H2,1H3

> <INCHI_KEY>
QWBQGSICTTZLHY-UHFFFAOYSA-N

> <FORMULA>
C16H18N2O

> <MOLECULAR_WEIGHT>
254.333

> <EXACT_MASS>
254.141913208

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.456245203225343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-pentyl-1,3-oxazol-5-yl)-1H-indole

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.738432252

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.096436295361197

> <JCHEM_PKA_STRONGEST_BASIC>
1.1849678142377587

> <JCHEM_POLAR_SURFACE_AREA>
41.82

> <JCHEM_REFRACTIVITY>
75.73819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-pentyl-1,3-oxazol-5-yl)-1H-indole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    5.9317   -0.9388    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -0.1265   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.8080   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.0529   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.0857   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    0.3859   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.9192   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.1386   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.0840   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.4764   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.8093   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.8506   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    0.5665    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    0.0952    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -1.2550    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -2.0856    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.6366    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.2658    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.9698   -0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.8894    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.4240    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -1.2753    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.8063   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546    0.5131   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.3163   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.5257    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5237    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -0.5960   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    1.6369   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.7300    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.1178    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.6847   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    2.6678   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339    0.7768    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281   -1.6169    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -3.1504    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.3104    0.1922 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
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  9 19  1  0
 19  6  1  0
 18 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.932  -0.939   0.847  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.850  -0.127  -0.416  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.661   0.808  -0.423  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.355   0.053  -0.304  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.250   1.086  -0.322  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.905   0.386  -0.205  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.699  -0.919  -0.101  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.656  -1.139  -0.018  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.236   0.084  -0.076  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.645   0.476  -0.033  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.095   1.809  -0.106  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.426   1.851  -0.042  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.873   0.567   0.072  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.168   0.095   0.170  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.412  -1.255   0.279  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.315  -2.086   0.283  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.016  -1.637   0.186  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.762  -0.266   0.076  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.242   0.970  -0.189  0.00  0.00           O+0
HETATM   20  H   UNK     0       5.351  -1.889   0.713  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.534  -0.424   1.735  0.00  0.00           H+0
HETATM   22  H   UNK     0       6.989  -1.275   1.005  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.801  -0.806  -1.266  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.755   0.513  -0.463  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.662   1.316  -1.417  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.710   1.526   0.416  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.298  -0.524   0.630  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.187  -0.596  -1.204  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.322   1.637  -1.273  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.361   1.730   0.563  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.099  -2.118   0.074  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.462   2.685  -0.200  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.075   2.668  -0.068  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.034   0.777   0.165  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.428  -1.617   0.356  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.496  -3.150   0.368  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.182  -2.310   0.192  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   23   24                                             
CONECT    3    2    4   25   26                                             
CONECT    4    3    5   27   28                                             
CONECT    5    4    6   29   30                                             
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16   35                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   10   13                                                  
CONECT   19    9    6                                                       
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    8                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

RDKit          3D

37 39  0  0  0  0  0  0  0  0999 V2000
    5.9317   -0.9388    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503   -0.1265   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.8080   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    0.0529   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.0857   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    0.3859   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.9192   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.1386   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.0840   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.4764   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.8093   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255    1.8506   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    0.5665    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680    0.0952    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120   -1.2550    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -2.0856    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.6366    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.2658    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.9698   -0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.8894    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.4240    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9892   -1.2753    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -0.8063   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7546    0.5131   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.3163   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.5257    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5237    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -0.5960   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    1.6369   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.7300    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.1178    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.6847   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    2.6678   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339    0.7768    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281   -1.6169    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -3.1504    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.3104    0.1922 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
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19  6  1  0
 18 10  1  0
 18 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-N-Pentyl-5-(3-indolyl)oxazole	MeSH

Chemical Formula

C₁₆H₁₈N₂O

Average Mass

254.3330 Da

Monoisotopic Mass

254.14191 Da

IUPAC Name

3-(2-pentyl-1,3-oxazol-5-yl)-1H-indole

Traditional Name

3-(2-pentyl-1,3-oxazol-5-yl)-1H-indole

CAS Registry Number

Not Available

SMILES

CCCCCC1=NC=C(O1)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C16H18N2O/c1-2-3-4-9-16-18-11-15(19-16)13-10-17-14-8-6-5-7-12(13)14/h5-8,10-11,17H,2-4,9H2,1H3

InChI Key

QWBQGSICTTZLHY-UHFFFAOYSA-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
Pseudomonas	NPAtlas	12502316
Pseudomonas syringae	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Pseudomonas syringae pv.coronafaciens	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
2,5-disubstituted 1,3-oxazole
Substituted pyrrole
Benzenoid
Azole
Oxazole
Pyrrole
Heteroaromatic compound
Azacycle
Oxacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	4.71	ALOGPS
logP	3.74	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	1.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.74 m³·mol⁻¹	ChemAxon
Polarizability	30.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014153

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026809

Chemspider ID

4417598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pettit GR, Knight JC, Herald DL, Davenport R, Pettit RK, Tucker BE, Schmidt JM: Isolation of labradorins 1 and 2 from Pseudomonas syringae pv. coronafaciens. J Nat Prod. 2002 Dec;65(12):1793-7. doi: 10.1021/np020173x. [PubMed:12502316 ]

Showing NP-Card for Labradorin 2 (NP0004458)

MOL for NP0004458 (Labradorin 2)

3D MOL for NP0004458 (Labradorin 2)

3D SDF for NP0004458 (Labradorin 2)

3D-SDF for NP0004458 (Labradorin 2)

PDB for NP0004458 (Labradorin 2)

3D PDB for NP0004458 (Labradorin 2)

SMILES for NP0004458 (Labradorin 2)

INCHI for NP0004458 (Labradorin 2)

Structure for NP0004458 (Labradorin 2)

3D Structure for NP0004458 (Labradorin 2)