NP-MRD: Showing NP-Card for Amychelin (NP0010149)

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Record Information

Version

2.0

Created at

2021-01-05 19:45:59 UTC

Updated at

2021-07-15 17:05:17 UTC

NP-MRD ID

NP0010149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amychelin

Provided By

NPAtlas

Description

Amychelin is found in Amycolatopsis sp. AA4. Amychelin was first documented in 2011 (PMID: 21699219). Based on a literature review a small amount of articles have been published on Amychelin (PMID: 33186541) (PMID: 25586582) (PMID: 22931126).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012121313D          

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M  END
> <DATABASE_ID>
NP0010149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[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@]1([H])N=C(OC1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])O[H])C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N8O14/c39-11-19(25(45)31-17(6-3-9-37(50)15-42)24(44)32-18-7-4-10-38(51)30(18)49)33-26(46)20(12-40)34-27(47)21(13-41)35-28(48)22-14-52-29(36-22)16-5-1-2-8-23(16)43/h1-2,5,8,15,17-22,39-41,43,50-51H,3-4,6-7,9-14H2,(H,31,45)(H,32,44)(H,33,46)(H,34,47)(H,35,48)/t17-,18-,19+,20-,21+,22-/m1/s1

> <INCHI_KEY>
YMYRNIMWOZETPY-OVQJPPBNSA-N

> <FORMULA>
C30H42N8O14

> <MOLECULAR_WEIGHT>
738.708

> <EXACT_MASS>
738.282048064

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.24788878035895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(2S)-3-hydroxy-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]propanamido]propanamido]-N-[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-5-(N-hydroxyformamido)pentanamide

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-5.325443812333334

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.698399587059047

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.068511096391276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198964358279619

> <JCHEM_POLAR_SURFACE_AREA>
329.09

> <JCHEM_REFRACTIVITY>
172.97090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(2S)-3-hydroxy-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]propanamido]propanamido]-N-[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-5-(N-hydroxyformamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -9.4483   -1.2926    1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3698   -2.3768    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1912   -2.9245    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2610   -4.1061   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -2.2562    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -1.3467   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -0.6595   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    0.2987    0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7348    0.7269    0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.0600    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -1.2119    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826    0.4899    0.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3059    1.9271   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    2.1721   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -0.3646   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.6256   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.0719    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -1.4991   -1.1301 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2260   -1.8025   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -2.5031   -2.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.8377   -1.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403   -1.4409   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -2.5288   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -0.7324   -0.9124 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7550   -0.7207   -2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163   -1.9925   -2.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754   -1.4777   -0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128   -0.9156    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400    0.3287    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535   -1.7151    1.2986 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4009   -2.5242    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5177   -1.6729    0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6239   -0.7733    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784    0.0581    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7099    0.9396    2.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731    1.7495    2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9431    1.7449    2.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0316    0.8839    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9432    0.0531    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150   -0.7728   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036   -0.7843    1.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552    1.4894    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    2.5931    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3423    1.6114    0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9795    2.9223    0.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8023    3.3608    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9841    2.4666    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9253    2.6997    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2454    2.9683   -0.6558 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9644    3.4100   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8689    2.7896   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3391    2.5154   -1.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3240   -2.9117    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2652   -3.9430   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335   -3.0608    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8150   -1.7153    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -0.7185   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6318   -2.0708   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -0.0510   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -1.3842   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206   -0.3103    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    1.6819   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    0.5337    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    2.4945    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.2971   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.0737   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.7981   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -2.4549   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -2.3386   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.8639   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -3.4269   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.0710   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    0.3032   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -0.2486   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -0.1407   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -2.6574   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -2.4982   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1513   -2.3295    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -2.6586   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6503   -3.5290    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716    0.9250    3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570    2.4093    3.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7662    2.4048    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9359    0.8559    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5288   -1.4217   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813    0.7716    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578    3.6584    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2268    4.3916    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2161    3.4926    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6957    1.4008    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4645    2.7357    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5669    3.5793    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6433    1.8566    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1189    4.3863   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 33 41  2  0
  8 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 41 30  1  0
 51 45  1  0
 39 34  1  0
  2 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  1
  9 62  1  0
 12 63  1  1
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  1
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 24 73  1  1
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 30 78  1  1
 31 79  1  0
 31 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 40 85  1  0
 44 86  1  0
 45 87  1  6
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  0
 48 93  1  0
 50 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  O   UNK     0      -9.448  -1.293   1.529  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.370  -2.377   0.897  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.191  -2.925   0.350  0.00  0.00           N+0
HETATM    4  O   UNK     0      -8.261  -4.106  -0.294  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.924  -2.256   0.447  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.683  -1.347  -0.746  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.383  -0.660  -0.716  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.135   0.299   0.452  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.735   0.727   0.165  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.613  -0.060   0.397  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.704  -1.212   0.857  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.283   0.490   0.079  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.306   1.927  -0.340  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.749   2.172  -1.609  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.435  -0.365  -0.708  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.883  -0.626  -0.341  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.318  -0.072   0.729  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.784  -1.499  -1.130  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.226  -1.803  -2.483  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.042  -2.503  -2.441  0.00  0.00           O+0
HETATM   21  N   UNK     0       3.093  -0.838  -1.266  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.240  -1.441  -0.719  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.176  -2.529  -0.095  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.556  -0.732  -0.912  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.755  -0.721  -2.424  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.716  -1.992  -2.982  0.00  0.00           O+0
HETATM   27  N   UNK     0       6.575  -1.478  -0.250  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.513  -0.916   0.633  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.440   0.329   0.844  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.553  -1.715   1.299  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.401  -2.524   0.343  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.518  -1.673   0.206  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.624  -0.773   1.231  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.778   0.058   1.554  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.710   0.940   2.646  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.773   1.750   2.963  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.943   1.745   2.245  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.032   0.884   1.167  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.943   0.053   0.841  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.115  -0.773  -0.242  0.00  0.00           O+0
HETATM   41  N   UNK     0       9.504  -0.784   1.873  0.00  0.00           N+0
HETATM   42  C   UNK     0      -5.955   1.489   0.370  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.355   2.593   0.078  0.00  0.00           O+0
HETATM   44  N   UNK     0      -7.342   1.611   0.562  0.00  0.00           N+0
HETATM   45  C   UNK     0      -7.979   2.922   0.389  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.802   3.361   1.549  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.984   2.467   1.722  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.925   2.700   0.560  0.00  0.00           C+0
HETATM   49  N   UNK     0     -10.245   2.968  -0.656  0.00  0.00           N+0
HETATM   50  O   UNK     0     -10.964   3.410  -1.728  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.869   2.790  -0.808  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.339   2.515  -1.941  0.00  0.00           O+0
HETATM   53  H   UNK     0     -10.324  -2.912   0.785  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.265  -3.943  -1.292  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.133  -3.061   0.461  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.815  -1.715   1.409  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.556  -0.719  -0.992  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.632  -2.071  -1.621  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.290  -0.051  -1.647  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.555  -1.384  -0.699  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.121  -0.310   1.329  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.608   1.682  -0.252  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.747   0.534   1.108  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.817   2.494   0.469  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.236   2.297  -0.279  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.146   3.074  -1.730  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.819  -0.798  -1.603  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.988  -2.455  -0.559  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.985  -2.339  -3.130  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.027  -0.864  -3.069  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.232  -3.427  -2.698  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.172   0.071  -1.766  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.542   0.303  -0.587  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.710  -0.249  -2.728  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.910  -0.141  -2.847  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.271  -2.657  -2.516  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.638  -2.498  -0.434  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.151  -2.329   2.134  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.868  -2.659  -0.631  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.650  -3.529   0.725  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.772   0.925   3.200  0.00  0.00           H+0
HETATM   82  H   UNK     0      12.657   2.409   3.825  0.00  0.00           H+0
HETATM   83  H   UNK     0      14.766   2.405   2.526  0.00  0.00           H+0
HETATM   84  H   UNK     0      14.936   0.856   0.585  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.529  -1.422  -0.652  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.881   0.772   0.827  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.158   3.658   0.156  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.227   4.392   1.346  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.216   3.493   2.482  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.696   1.401   1.791  0.00  0.00           H+0
HETATM   91  H   UNK     0     -10.464   2.736   2.691  0.00  0.00           H+0
HETATM   92  H   UNK     0     -11.567   3.579   0.864  0.00  0.00           H+0
HETATM   93  H   UNK     0     -11.643   1.857   0.491  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.119   4.386  -1.558  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   54                                                       
CONECT    5    3    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    7    9   42   61                                             
CONECT    9    8   10   62                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   63                                             
CONECT   13   12   14   64   65                                             
CONECT   14   13   66                                                       
CONECT   15   12   16   67                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21   68                                             
CONECT   19   18   20   69   70                                             
CONECT   20   19   71                                                       
CONECT   21   18   22   72                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27   73                                             
CONECT   25   24   26   74   75                                             
CONECT   26   25   76                                                       
CONECT   27   24   28   77                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41   78                                             
CONECT   31   30   32   79   80                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   81                                                  
CONECT   36   35   37   82                                                  
CONECT   37   36   38   83                                                  
CONECT   38   37   39   84                                                  
CONECT   39   38   40   34                                                  
CONECT   40   39   85                                                       
CONECT   41   33   30                                                       
CONECT   42    8   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   86                                                  
CONECT   45   44   46   51   87                                             
CONECT   46   45   47   88   89                                             
CONECT   47   46   48   90   91                                             
CONECT   48   47   49   92   93                                             
CONECT   49   48   50   51                                                  
CONECT   50   49   94                                                       
CONECT   51   49   52   45                                                  
CONECT   52   51                                                            
CONECT   53    2                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   50                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
   -9.4483   -1.2926    1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2610   -4.1061   -0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9244   -2.2562    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -1.3467   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -0.6595   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    0.2987    0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7348    0.7269    0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -0.0600    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 90  1  0
 47 91  1  0
 48 92  1  0
 48 93  1  0
 50 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2S)-2-{[(2R)-2-{[(2S)-1,3-dihydroxy-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-N-[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-5-(N-hydroxyformamido)pentanimidate	Generator

Chemical Formula

C₃₀H₄₂N₈O₁₄

Average Mass

738.7080 Da

Monoisotopic Mass

738.28205 Da

IUPAC Name

(2R)-2-[(2S)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(2S)-3-hydroxy-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}propanamido]propanamido]propanamido]-N-[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-5-(N-hydroxyformamido)pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H]1COC(=N1)C1=CC=CC=C1O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C30H42N8O14/c39-11-19(25(45)31-17(6-3-9-37(50)15-42)24(44)32-18-7-4-10-38(51)30(18)49)33-26(46)20(12-40)34-27(47)21(13-41)35-28(48)22-14-52-29(36-22)16-5-1-2-8-23(16)43/h1-2,5,8,15,17-22,39-41,43,50-51H,3-4,6-7,9-14H2,(H,31,45)(H,32,44)(H,33,46)(H,34,47)(H,35,48)/t17-,18-,19+,20-,21+,22-/m1/s1

InChI Key

YMYRNIMWOZETPY-OVQJPPBNSA-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
Amycolatopsis sp. AA4	NPAtlas	21699219

Chemical Taxonomy

Classification

Not classified

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	-1.6	ALOGPS
logP	-5.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.09 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	172.97 m³·mol⁻¹	ChemAxon
Polarizability	73.25 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

NPAtlas ID

NPA011646

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135993328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seyedsayamdost MR, Traxler MF, Zheng SL, Kolter R, Clardy J: Structure and biosynthesis of amychelin, an unusual mixed-ligand siderophore from Amycolatopsis sp. AA4. J Am Chem Soc. 2011 Aug 3;133(30):11434-7. doi: 10.1021/ja203577e. Epub 2011 Jul 7. [PubMed:21699219 ]
Xie F, Dai S, Zhao Y, Huang P, Yu S, Ren B, Wang Q, Ji Z, Alterovitz G, Zhang Q, Zhang J, Chen X, Jiang L, Song F, Liu H, Ausubel FM, Liu X, Dai H, Zhang L: Generation of Fluorinated Amychelin Siderophores against Pseudomonas aeruginosa Infections by a Combination of Genome Mining and Mutasynthesis. Cell Chem Biol. 2020 Dec 17;27(12):1532-1543.e6. doi: 10.1016/j.chembiol.2020.10.009. Epub 2020 Nov 12. [PubMed:33186541 ]
Xie F, Dai S, Shen J, Ren B, Huang P, Wang Q, Liu X, Zhang B, Dai H, Zhang L: A new salicylate synthase AmS is identified for siderophores biosynthesis in Amycolatopsis methanolica 239(T). Appl Microbiol Biotechnol. 2015 Jul;99(14):5895-905. doi: 10.1007/s00253-014-6370-7. Epub 2015 Jan 15. [PubMed:25586582 ]
Traxler MF, Seyedsayamdost MR, Clardy J, Kolter R: Interspecies modulation of bacterial development through iron competition and siderophore piracy. Mol Microbiol. 2012 Nov;86(3):628-44. doi: 10.1111/mmi.12008. Epub 2012 Sep 11. [PubMed:22931126 ]

Showing NP-Card for Amychelin (NP0010149)

MOL for NP0010149 (Amychelin)

3D MOL for NP0010149 (Amychelin)

3D SDF for NP0010149 (Amychelin)

3D-SDF for NP0010149 (Amychelin)

PDB for NP0010149 (Amychelin)

3D PDB for NP0010149 (Amychelin)

SMILES for NP0010149 (Amychelin)

INCHI for NP0010149 (Amychelin)

Structure for NP0010149 (Amychelin)

3D Structure for NP0010149 (Amychelin)