NP-MRD: Showing NP-Card for JBIR-34 (NP0008990)

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Record Information

Version

1.0

Created at

2020-12-09 06:27:49 UTC

Updated at

2021-07-15 17:02:00 UTC

NP-MRD ID

NP0008990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-34

Provided By

NPAtlas

Description

JBIR-34 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. JBIR-34 is found in Streptomyces sp. Sp080513GE-23. It was first documented in 2010 (PMID: 20146504). Based on a literature review very few articles have been published on JBIR-34.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106313D          

 58 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106313D          

 58 60  0  0  0  0            999 V2000
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   -3.1420    2.5035    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    4.4271    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    5.1284    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    4.8138    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    1.1223   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.6212    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -1.9524    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.0463    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.9505    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.4361   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -4.0087    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -3.0740    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -3.7900   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.6742    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    0.7128   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    1.1913    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294    2.1628    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    2.5881    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910   -0.7692    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    0.4434    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.8152    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -2.1323   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -2.5014   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2322   -1.5621   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492   -0.9391   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    3.3528    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32  2  1  0  0  0  0
 30  6  1  0  0  0  0
 28  9  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 20 46  1  0  0  0  0
 21 47  1  6  0  0  0
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 26 51  1  0  0  0  0
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 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1(N=C(OC1([H])[H])C1=C([H])N(C2=C([H])C(Cl)=C(C(O[H])=C12)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN4O7/c1-9-12(22)5-14-15(16(9)28)11(6-26(14)4)18-25-21(3,8-33-18)20(32)23-10(2)17(29)24-13(7-27)19(30)31/h5-6,10,13,27-28H,7-8H2,1-4H3,(H,23,32)(H,24,29)(H,30,31)/t10-,13+,21-/m1/s1

> <INCHI_KEY>
OTAMFIXIIUUMKV-JGMWFTNYSA-N

> <FORMULA>
C21H25ClN4O7

> <MOLECULAR_WEIGHT>
480.9

> <EXACT_MASS>
480.1411769

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91233959158698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-{[(4R)-2-(6-chloro-4-hydroxy-1,5-dimethyl-1H-indol-3-yl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.9475650723333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.053347110584744

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4969440740606657

> <JCHEM_PKA_STRONGEST_BASIC>
-0.09128985349089913

> <JCHEM_POLAR_SURFACE_AREA>
162.48

> <JCHEM_REFRACTIVITY>
117.82879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-{[(4R)-2-(6-chloro-4-hydroxy-1,5-dimethylindol-3-yl)-4-methyl-5H-1,3-oxazol-4-yl]formamido}propanamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -5.2090    4.4589    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    3.0795    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4992   -0.1698   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.2351    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.3284    0.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -1.1673    0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2430   -1.9905    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.7056   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -2.3553   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -1.5288    0.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -2.0497   -0.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8055   -3.3252    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854   -1.1555   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -0.8966   -2.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -0.5362   -0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    0.3278   -0.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    1.5472    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.3550    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   -0.4420   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -1.6526   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095   -0.1708    0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.2716    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.7128    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450   -1.1801   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.7359   -1.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3172   -1.4797   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    2.1484    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    2.5035    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1858    4.8138    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    1.1223   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.6212    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -1.9524    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.0463    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.9505    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.4361   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -4.0087    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -3.0740    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -3.7900   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.6742    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    0.7128   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    1.1913    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294    2.1628    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    2.5881    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910   -0.7692    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    0.4434    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.8152    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -2.1323   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -2.5014   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2322   -1.5621   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492   -0.9391   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    3.3528    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 11 27  1  0
 27 28  1  0
  8 29  2  0
 29 30  1  0
 30 31  1  0
  7 32  2  0
 32 33  1  0
 32  2  1  0
 30  6  1  0
 28  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  6
 22 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 33 58  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      -5.209   4.459   0.773  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.285   3.079   0.213  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.405   2.678  -0.482  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -7.696   3.856  -0.650  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -6.544   1.446  -1.046  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.530   0.522  -0.936  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.370   0.898  -0.230  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.499  -0.170  -0.263  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.166  -0.235   0.311  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.461  -1.328   0.200  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.216  -1.167   0.825  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.243  -1.990   2.112  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.874  -1.706  -0.059  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.551  -2.355  -1.108  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.217  -1.529   0.229  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.290  -2.050  -0.551  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.805  -3.325   0.113  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.385  -1.155  -0.867  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.535  -0.897  -2.194  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.275  -0.536  -0.056  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.410   0.328  -0.237  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.330   1.547   0.628  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.220   2.355   0.324  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.658  -0.442  -0.095  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.505  -1.653  -0.673  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.809  -0.171   0.467  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.091   0.272   1.154  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.444   0.713   1.007  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.145  -1.180  -0.983  0.00  0.00           C+0
HETATM   30  N   UNK     0      -5.356  -0.736  -1.371  0.00  0.00           N+0
HETATM   31  C   UNK     0      -6.317  -1.480  -2.180  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.255   2.148   0.333  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.142   2.503   1.014  0.00  0.00           O+0
HETATM   34  H   UNK     0      -5.857   4.427   1.695  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.757   5.128   0.065  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.186   4.814   0.967  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.426   1.122  -1.589  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.440  -1.621   2.881  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.286  -1.952   2.488  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.034  -3.046   1.813  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.445  -0.951   1.088  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.837  -2.436  -1.539  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.901  -4.009   0.189  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.181  -3.074   1.103  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.575  -3.790  -0.510  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.112  -0.674   1.060  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.439   0.713  -1.306  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.279   1.191   1.691  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.229   2.163   0.564  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.844   2.588   1.216  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.291  -0.769   1.186  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.242   0.443   2.222  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.546   0.815   0.449  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.712  -2.132  -1.180  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.891  -2.501  -2.388  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.232  -1.562  -1.596  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.549  -0.939  -3.124  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.926   3.353   1.469  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   37                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   27                                             
CONECT   12   11   38   39   40                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   41                                                  
CONECT   16   15   17   18   42                                             
CONECT   17   16   43   44   45                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   46                                                  
CONECT   21   20   22   24   47                                             
CONECT   22   21   23   48   49                                             
CONECT   23   22   50                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   51                                                       
CONECT   27   11   28   52   53                                             
CONECT   28   27    9                                                       
CONECT   29    8   30   54                                                  
CONECT   30   29   31    6                                                  
CONECT   31   30   55   56   57                                             
CONECT   32    7   33    2                                                  
CONECT   33   32   58                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   33                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
   -5.2090    4.4589    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    3.0795    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2158   -1.1673    0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2430   -1.9905    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.7056   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2197    2.3550    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   -0.4420   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -1.6526   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095   -0.1708    0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.2716    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    0.7128    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450   -1.1801   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.7359   -1.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3172   -1.4797   -2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    2.1484    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    2.5035    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    4.4271    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    5.1284    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    4.8138    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4264    1.1223   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -1.6212    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -1.9524    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.0463    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.9505    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.4361   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -4.0087    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -3.0740    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -3.7900   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.6742    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    0.7128   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    1.1913    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294    2.1628    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    2.5881    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910   -0.7692    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    0.4434    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.8152    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -2.1323   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -2.5014   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2322   -1.5621   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5492   -0.9391   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    3.3528    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
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 15 16  1  0
 16 17  1  0
 16 18  1  0
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 20 21  1  0
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 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 11 27  1  0
 27 28  1  0
  8 29  2  0
 29 30  1  0
 30 31  1  0
  7 32  2  0
 32 33  1  0
 32  2  1  0
 30  6  1  0
 28  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  6
 17 43  1  0
 17 44  1  0
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 20 46  1  0
 21 47  1  6
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 22 49  1  0
 23 50  1  0
 26 51  1  0
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 27 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 33 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2R)-2-({[(4R)-2-(6-chloro-4-hydroxy-1,5-dimethyl-1H-indol-3-yl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}-3-hydroxypropanoate	Generator

Chemical Formula

C₂₁H₂₅ClN₄O₇

Average Mass

480.9000 Da

Monoisotopic Mass

480.14118 Da

IUPAC Name

(2S)-2-[(2R)-2-{[(4R)-2-(6-chloro-4-hydroxy-1,5-dimethyl-1H-indol-3-yl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]-3-hydroxypropanoic acid

Traditional Name

(2S)-2-[(2R)-2-{[(4R)-2-(6-chloro-4-hydroxy-1,5-dimethylindol-3-yl)-4-methyl-5H-1,3-oxazol-4-yl]formamido}propanamido]-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](NC(=O)[C@@]1(C)COC(=N1)C1=CN(C)C2=CC(Cl)=C(C)C(O)=C12)C(=O)N[C@@H](CO)C(O)=O

InChI Identifier

InChI=1S/C21H25ClN4O7/c1-9-12(22)5-14-15(16(9)28)11(6-26(14)4)18-25-21(3,8-33-18)20(32)23-10(2)17(29)24-13(7-27)19(30)31/h5-6,10,13,27-28H,7-8H2,1-4H3,(H,23,32)(H,24,29)(H,30,31)/t10-,13+,21-/m1/s1

InChI Key

OTAMFIXIIUUMKV-JGMWFTNYSA-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
Streptomyces sp. Sp080513GE-23	NPAtlas	20146504

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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Hydroxyindole
N-alkylindole
Indole or derivatives
Indole
3-halophenol
Beta-hydroxy acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Substituted pyrrole
Hydroxy acid
Aryl halide
N-methylpyrrole
Aryl chloride
Heteroaromatic compound
Pyrrole
Oxazoline
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organochloride
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organohalogen compound
Organic nitrogen compound
Primary alcohol
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	1.62	ALOGPS
logP	0.95	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-0.091	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.83 m³·mol⁻¹	ChemAxon
Polarizability	48.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001973

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24663430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46182908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Motohashi K, Takagi M, Shin-Ya K: Tetrapeptides possessing a unique skeleton, JBIR-34 and JBIR-35, isolated from a sponge-derived actinomycete, Streptomyces sp. Sp080513GE-23. J Nat Prod. 2010 Feb 26;73(2):226-8. doi: 10.1021/np900810r. [PubMed:20146504 ]

Showing NP-Card for JBIR-34 (NP0008990)

MOL for NP0008990 (JBIR-34)

3D MOL for NP0008990 (JBIR-34)

3D SDF for NP0008990 (JBIR-34)

3D-SDF for NP0008990 (JBIR-34)

PDB for NP0008990 (JBIR-34)

3D PDB for NP0008990 (JBIR-34)

SMILES for NP0008990 (JBIR-34)

INCHI for NP0008990 (JBIR-34)

Structure for NP0008990 (JBIR-34)

3D Structure for NP0008990 (JBIR-34)