NP-MRD: Showing NP-Card for (2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid (NP0297296)

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Record Information

Version

2.0

Created at

2022-09-10 07:29:40 UTC

Updated at

2022-09-10 07:29:40 UTC

NP-MRD ID

NP0297296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid

Description

Mycobactin J belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid is found in Mycobacterium avium. Based on a literature review very few articles have been published on Mycobactin J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209292D          

 60 62  0  0  1  0            999 V2000
   -3.6672  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527  -16.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238  -16.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948  -16.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341  -16.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631  -16.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920  -16.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209  -16.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354  -15.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209  -15.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499  -15.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644  -15.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499  -14.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644  -13.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644  -13.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788  -12.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788  -11.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7644  -11.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499  -11.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499  -12.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354  -11.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2492  -10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422  -10.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -9.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -9.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -8.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -8.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560   -8.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -8.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121   -9.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5817  -11.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4102  -12.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933  -11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078  -11.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933  -10.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078  -10.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6222  -10.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3367  -10.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078   -9.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1933   -8.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6222   -8.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3367   -9.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6222   -8.1075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3367   -7.6950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2751   -6.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8798   -6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6956   -6.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3678   -8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184   -8.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8954   -8.9755    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 28 26  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 39 40  1  1  0  0  0
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 41 42  2  0  0  0  0
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 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
   14.3004    2.1570    2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5808    1.0356    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180    0.8042    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5055   -0.3185    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1204   -0.5678    2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5110   -1.6946    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188   -2.0387    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301   -0.8130    1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656   -0.2274    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083   -1.1687   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6442   -2.4491   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -1.7437   -2.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107   -2.3774   -3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -1.9332   -4.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -0.7967   -4.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9047    0.0151   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102209292D          

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M  END
> <DATABASE_ID>
NP0297296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC\C=C/C(=O)N(O)CCCC[C@H](N=C(O)[C@H]1N=C(O[C@@H]1C)C1=CC=CC=C1O)C(=O)O[C@H](CC)[C@H](C)C(O)=N[C@H]1CCCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H71N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-29-39(52)49(57)30-23-22-27-36(47-42(54)40-33(4)59-43(48-40)34-25-19-20-28-37(34)51)45(56)60-38(6-2)32(3)41(53)46-35-26-21-24-31-50(58)44(35)55/h18-20,25,28-29,32-33,35-36,38,40,51,57-58H,5-17,21-24,26-27,30-31H2,1-4H3,(H,46,53)(H,47,54)/b29-18-/t32-,33+,35-,36-,38+,40-/m0/s1

> <INCHI_KEY>
HWPGTWGCGXNKHI-RQMZFSEBSA-N

> <FORMULA>
C45H71N5O10

> <MOLECULAR_WEIGHT>
842.088

> <EXACT_MASS>
841.520093506

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.80132196486832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2Z)-N-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid

> <JCHEM_LOGP>
10.063587010665387

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.073225727058229

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207881361020272

> <JCHEM_PKA_STRONGEST_BASIC>
1.5177302849054028

> <JCHEM_POLAR_SURFACE_AREA>
214.37999999999997

> <JCHEM_REFRACTIVITY>
230.20589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2Z)-N-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.845 -30.534   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.512 -31.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.178 -30.534   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.844 -31.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.511 -30.534   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.177 -31.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.157 -30.534   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.490 -31.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.824 -30.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.158 -31.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.491 -30.534   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.825 -31.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.159 -30.534   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.492 -31.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.826 -30.534   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.826 -28.994   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.492 -28.224   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      13.160 -28.224   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      14.493 -28.994   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.160 -26.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.493 -25.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.493 -24.374   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.827 -23.604   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.827 -22.064   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      14.493 -21.294   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      13.160 -22.064   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.160 -23.604   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.826 -21.294   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      11.665 -19.762   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.159 -19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.532 -18.035   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.001 -17.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.374 -16.468   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.280 -15.222   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.811 -15.383   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.438 -16.790   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.969 -16.951   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.389 -20.776   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.419 -21.920   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.099 -23.427   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.161 -21.294   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.495 -22.064   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.161 -19.754   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.495 -18.984   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.828 -19.754   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.162 -18.984   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.495 -17.444   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.161 -16.674   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.828 -16.674   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.162 -17.444   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      19.828 -15.134   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      21.162 -14.364   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.047 -12.828   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.176 -11.781   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.698 -12.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.468 -13.344   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      23.906 -14.778   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0      24.953 -15.907   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      22.434 -15.232   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      22.205 -16.754   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   30   39                                                       
CONECT   39   38   28   40                                                  
CONECT   40   39                                                            
CONECT   41   24   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   52   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₁N₅O₁₀

Average Mass

842.0880 Da

Monoisotopic Mass

841.52009 Da

IUPAC Name

(2S,3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2Z)-N-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC\C=C/C(=O)N(O)CCCC[C@H](N=C(O)[C@H]1N=C(O[C@@H]1C)C1=CC=CC=C1O)C(=O)O[C@H](CC)[C@H](C)C(O)=N[C@H]1CCCCN(O)C1=O

InChI Identifier

InChI=1S/C45H71N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-29-39(52)49(57)30-23-22-27-36(47-42(54)40-33(4)59-43(48-40)34-25-19-20-28-37(34)51)45(56)60-38(6-2)32(3)41(53)46-35-26-21-24-31-50(58)44(35)55/h18-20,25,28-29,32-33,35-36,38,40,51,57-58H,5-17,21-24,26-27,30-31H2,1-4H3,(H,46,53)(H,47,54)/b29-18-/t32-,33+,35-,36-,38+,40-/m0/s1

InChI Key

HWPGTWGCGXNKHI-RQMZFSEBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Mycobacterium avium	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alpha-amino acid or derivatives
Caprolactam
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Azepane
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxazoline
Lactam
Hydroxamic acid
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	10.06	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.38 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	230.21 m³·mol⁻¹	ChemAxon
Polarizability	94.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028628

Chemspider ID

24605369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135449521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid (NP0297296)

MOL for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

3D MOL for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

3D SDF for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

3D-SDF for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

PDB for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

3D PDB for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

SMILES for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

INCHI for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

Structure for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)

3D Structure for NP0297296 ((2s,3r)-n-[(3s)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2s)-2-({hydroxy[(4s,5r)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(2z)-n-hydroxyhexadec-2-enamido]hexanoyl]oxy}-2-methylpentanimidic acid)