NP-MRD: Showing NP-Card for Emethallicin C (NP0011481)

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Record Information

Version

2.0

Created at

2021-01-05 21:09:23 UTC

Updated at

2021-07-15 17:09:03 UTC

NP-MRD ID

NP0011481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emethallicin C

Provided By

NPAtlas

Description

Emethallicin C belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Emethallicin C is found in Emericella. Based on a literature review very few articles have been published on Emethallicin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 78 85  0  0  0  0            999 V2000
   -4.4534   -2.3742   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -1.3115   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7790   -0.5442   -4.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -9.7794    1.3633    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1991   -0.2503    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -1.4960    3.1096 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 16 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
  2 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 42  4  1  0
 50 45  1  0
 42  9  1  0
 37 11  1  0
 41 11  1  0
 36 16  1  0
 35 18  1  0
 34 29  1  0
  4 51  1  6
  5 52  1  0
  6 53  1  0
  8 54  1  0
 10 55  1  0
 10 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  1
 27 63  1  6
 28 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  6
 42 71  1  6
 43 72  1  1
 44 73  1  0
 46 74  1  0
 47 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  1  0
M  END


  Mrv1652307012121543D          

 78 85  0  0  0  0            999 V2000
   -4.4534   -2.3742   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -1.3115   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.1847   -0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -0.2173   -1.8695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1662    0.5544   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.5589   -4.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.1577   -4.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.5442   -4.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.3747   -3.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.8571   -2.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0649   -0.8317   -1.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0868   -2.4761   -0.6539 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -2.7421    0.7195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.9558    2.6054 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.4432    2.4774 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.7176    1.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0949    2.1518    1.6158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4832    2.6965    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    3.7524    2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    4.3373    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    3.7731    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    2.5099    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.3673    1.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1036    0.2811    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.8918    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -0.9206    2.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.0868    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0287   -3.0813    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.7938    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -1.6746   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410   -1.4042   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930   -1.2435   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749   -1.3566    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010   -1.6307    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    1.8254    0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3232    0.7829    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.1396   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.4211   -1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.3626    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.4202    1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.0113   -0.9118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.2669   -1.9782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1628   -1.4032    1.2569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5213   -2.7228    1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -0.6207    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    0.2851    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741    0.9852    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8593    0.7975    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5127   -0.0991    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281   -0.8008    2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -1.2811   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    1.1525   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    1.1812   -4.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.0494   -5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.9083   -3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -0.2447   -3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    2.2398    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    2.7221    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    4.2643    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    4.4379    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    2.3146    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1061    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -2.4897   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.6881    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -1.7967   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -1.3118   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877   -1.0296   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714   -1.2375    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -1.7144    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    2.4382   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.3539   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -1.0118    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -2.9691    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443    0.4727   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2437    1.6984   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7794    1.3633    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1991   -0.2503    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -1.4960    3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 16 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
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 49 50  2  0  0  0  0
 42  4  1  0  0  0  0
 50 45  1  0  0  0  0
 42  9  1  0  0  0  0
 37 11  1  0  0  0  0
 41 11  1  0  0  0  0
 36 16  1  0  0  0  0
 35 18  1  0  0  0  0
 34 29  1  0  0  0  0
  4 51  1  6  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  8 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  1  0  0  0
 27 63  1  6  0  0  0
 28 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  6  0  0  0
 42 71  1  6  0  0  0
 43 72  1  1  0  0  0
 44 73  1  0  0  0  0
 46 74  1  0  0  0  0
 47 75  1  0  0  0  0
 48 76  1  0  0  0  0
 49 77  1  0  0  0  0
 50 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])([H])[C@@]34SSSS[C@@]5(N(C3=O)[C@@]3([H])C(=C([H])OC([H])=C([H])[C@]3([H])OC(=O)[C@]([H])(O[H])C3=C([H])C([H])=C([H])C([H])=C3[H])C5([H])[H])C(=O)N4[C@]12[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N2O10S4/c37-27(19-7-3-1-4-8-19)29(39)45-23-11-13-43-17-21-15-33-32(42)36-26-22(16-34(36,48-50-49-47-33)31(41)35(33)25(21)23)18-44-14-12-24(26)46-30(40)28(38)20-9-5-2-6-10-20/h1-14,17-18,23-28,37-38H,15-16H2/t23-,24-,25-,26-,27+,28+,33+,34+/m0/s1

> <INCHI_KEY>
DEIRUUOMXKDMID-AJZMXCLKSA-N

> <FORMULA>
C34H28N2O10S4

> <MOLECULAR_WEIGHT>
752.84

> <EXACT_MASS>
752.062679806

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
69.85490523401474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,12R,15S,16S)-16-{[(2R)-2-hydroxy-2-phenylacetyl]oxy}-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]hexacosa-6,9,17,20-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.8342617999999997

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.290083251974377

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.688023260646414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115788105689831

> <JCHEM_POLAR_SURFACE_AREA>
152.14

> <JCHEM_REFRACTIVITY>
184.49679999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-((1R,4S,5S,12R,15S,16S)-16-{[(2R)-2-hydroxy-2-phenylacetyl]oxy}-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]hexacosa-6,9,17,20-tetraen-5-yl hydroxy(phenyl)acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 85  0  0  0  0  0  0  0  0999 V2000
   -4.4534   -2.3742   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -1.3115   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.1847   -0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -0.2173   -1.8695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1662    0.5544   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.5589   -4.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.1577   -4.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.5442   -4.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.3747   -3.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.8571   -2.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -0.8317   -1.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0868   -2.4761   -0.6539 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -2.7421    0.7195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.9558    2.6054 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.4432    2.4774 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.7176    1.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0949    2.1518    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.6965    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    3.7524    2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    4.3373    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    3.7731    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    2.5099    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.3673    1.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1036    0.2811    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.8918    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -0.9206    2.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.0868    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0287   -3.0813    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.7938    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -1.6746   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410   -1.4042   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930   -1.2435   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749   -1.3566    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010   -1.6307    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    1.8254    0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3232    0.7829    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.1396   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.4211   -1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.3626    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.4202    1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.0113   -0.9118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.2669   -1.9782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1628   -1.4032    1.2569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5213   -2.7228    1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -0.6207    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    0.2851    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741    0.9852    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8593    0.7975    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5127   -0.0991    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281   -0.8008    2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -1.2811   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    1.1525   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    1.1812   -4.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.0494   -5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.9083   -3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -0.2447   -3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    2.2398    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    2.7221    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    4.2643    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    4.4379    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    2.3146    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1061    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -2.4897   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.6881    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -1.7967   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -1.3118   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877   -1.0296   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714   -1.2375    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -1.7144    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    2.4382   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.3539   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -1.0118    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -2.9691    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443    0.4727   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2437    1.6984   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7794    1.3633    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1991   -0.2503    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -1.4960    3.1096 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 16 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
  2 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 42  4  1  0
 50 45  1  0
 42  9  1  0
 37 11  1  0
 41 11  1  0
 36 16  1  0
 35 18  1  0
 34 29  1  0
  4 51  1  6
  5 52  1  0
  6 53  1  0
  8 54  1  0
 10 55  1  0
 10 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  1
 27 63  1  6
 28 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  6
 42 71  1  6
 43 72  1  1
 44 73  1  0
 46 74  1  0
 47 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  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      -4.453  -2.374  -0.767  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.516  -1.312  -0.055  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.954  -0.185  -0.618  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.360  -0.217  -1.869  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.166   0.554  -2.883  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.999   0.559  -4.167  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.022  -0.158  -4.907  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.779  -0.544  -4.400  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.324  -0.375  -3.175  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.035  -0.857  -2.823  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.065  -0.832  -1.336  0.00  0.00           C+0
HETATM   12  S   UNK     0       0.087  -2.476  -0.654  0.00  0.00           S+0
HETATM   13  S   UNK     0      -1.475  -2.742   0.720  0.00  0.00           S+0
HETATM   14  S   UNK     0      -0.959  -1.956   2.605  0.00  0.00           S+0
HETATM   15  S   UNK     0       0.503  -0.443   2.477  0.00  0.00           S+0
HETATM   16  C   UNK     0       0.233   0.718   1.148  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.095   2.152   1.616  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.483   2.696   1.495  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.891   3.752   2.142  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.157   4.337   2.099  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.318   3.773   1.543  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.469   2.510   1.167  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.487   1.367   1.224  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.104   0.281   0.563  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.317  -0.892   1.271  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.946  -0.921   2.472  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.955  -2.087   0.670  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.029  -3.081   1.640  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.336  -1.794   0.204  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.585  -1.675  -1.149  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.841  -1.404  -1.630  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.893  -1.244  -0.775  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.675  -1.357   0.574  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.401  -1.631   1.061  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.237   1.825   0.541  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.323   0.783   0.192  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.326  -0.140  -0.888  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.371  -0.421  -1.518  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.053   0.363   0.461  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.086   0.420   1.172  0.00  0.00           O+0
HETATM   41  N   UNK     0      -1.073  -0.011  -0.912  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.964   0.267  -1.978  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.163  -1.403   1.257  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.521  -2.723   1.542  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.421  -0.621   1.253  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.783   0.285   0.286  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.974   0.985   0.347  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.859   0.798   1.399  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.513  -0.099   2.367  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.328  -0.801   2.314  0.00  0.00           C+0
HETATM   51  H   UNK     0      -3.411  -1.281  -2.253  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.946   1.153  -2.484  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.686   1.181  -4.724  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.102  -1.049  -5.107  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.152  -1.908  -3.178  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.790  -0.245  -3.317  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.314   2.240   2.621  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.522   2.722   0.878  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.197   4.264   2.799  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.150   4.438   1.418  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.455   2.315   0.768  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.250   1.106   2.266  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.358  -2.490  -0.174  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.492  -2.688   2.438  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.770  -1.797  -1.861  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.028  -1.312  -2.705  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.888  -1.030  -1.153  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.471  -1.238   1.275  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.256  -1.714   2.124  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.521   2.438  -0.349  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.005   1.354  -2.252  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.531  -1.012   2.086  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.198  -2.969   0.837  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.144   0.473  -0.553  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.244   1.698  -0.428  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.779   1.363   1.411  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.199  -0.250   3.191  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.111  -1.496   3.110  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42   51                                             
CONECT    5    4    6   52                                                  
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   54                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   55   56                                             
CONECT   11   10   12   37   41                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39   36                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   35                                                  
CONECT   19   18   20   59                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   60                                                  
CONECT   22   21   23   61                                                  
CONECT   23   22   24   35   62                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   63                                             
CONECT   28   27   64                                                       
CONECT   29   27   30   34                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   32   66                                                  
CONECT   32   31   33   67                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   29   69                                                  
CONECT   35   23   36   18   70                                             
CONECT   36   35   37   16                                                  
CONECT   37   36   38   11                                                  
CONECT   38   37                                                            
CONECT   39   16   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   11                                                  
CONECT   42   41    4    9   71                                             
CONECT   43    2   44   45   72                                             
CONECT   44   43   73                                                       
CONECT   45   43   46   50                                                  
CONECT   46   45   47   74                                                  
CONECT   47   46   48   75                                                  
CONECT   48   47   49   76                                                  
CONECT   49   48   50   77                                                  
CONECT   50   49   45   78                                                  
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   46                                                            
CONECT   75   47                                                            
CONECT   76   48                                                            
CONECT   77   49                                                            
CONECT   78   50                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END

RDKit          3D

78 85  0  0  0  0  0  0  0  0999 V2000
   -4.4534   -2.3742   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -1.3115   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.1847   -0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -0.2173   -1.8695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1662    0.5544   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9988    0.5589   -4.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.1577   -4.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.5442   -4.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.3747   -3.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.8571   -2.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -0.8317   -1.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0868   -2.4761   -0.6539 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -2.7421    0.7195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.9558    2.6054 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -0.4432    2.4774 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.7176    1.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0949    2.1518    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.6965    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    3.7524    2.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    4.3373    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    3.7731    1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    2.5099    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.3673    1.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1036    0.2811    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.8918    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -0.9206    2.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.0868    0.6695 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0287   -3.0813    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3363   -1.7938    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -1.6746   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410   -1.4042   -1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930   -1.2435   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749   -1.3566    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010   -1.6307    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    1.8254    0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3232    0.7829    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.1396   -0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.4211   -1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.3626    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.4202    1.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.0113   -0.9118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.2669   -1.9782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1628   -1.4032    1.2569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5213   -2.7228    1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -0.6207    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831    0.2851    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9741    0.9852    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8593    0.7975    1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5127   -0.0991    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281   -0.8008    2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -1.2811   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    1.1525   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    1.1812   -4.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.0494   -5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -1.9083   -3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -0.2447   -3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    2.2398    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    2.7221    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    4.2643    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    4.4379    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    2.3146    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1061    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -2.4897   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.6881    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7696   -1.7967   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -1.3118   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877   -1.0296   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714   -1.2375    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565   -1.7144    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    2.4382   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.3539   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5313   -1.0118    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1980   -2.9691    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443    0.4727   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2437    1.6984   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7794    1.3633    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1991   -0.2503    3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -1.4960    3.1096 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 16 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
  2 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 42  4  1  0
 50 45  1  0
 42  9  1  0
 37 11  1  0
 41 11  1  0
 36 16  1  0
 35 18  1  0
 34 29  1  0
  4 51  1  6
  5 52  1  0
  6 53  1  0
  8 54  1  0
 10 55  1  0
 10 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
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 27 63  1  6
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 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  6
 42 71  1  6
 43 72  1  1
 44 73  1  0
 46 74  1  0
 47 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,5S,12R,15S,16S)-16-{[(2R)-2-hydroxy-2-phenylacetyl]oxy}-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.0,.0,.0,.0,]hexacosa-6,9,17,20-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetic acid	Generator

Chemical Formula

C₃₄H₂₈N₂O₁₀S₄

Average Mass

752.8400 Da

Monoisotopic Mass

752.06268 Da

IUPAC Name

(1R,4S,5S,12R,15S,16S)-16-{[(2R)-2-hydroxy-2-phenylacetyl]oxy}-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]hexacosa-6,9,17,20-tetraen-5-yl (2R)-2-hydroxy-2-phenylacetate

Traditional Name

(R)-((1R,4S,5S,12R,15S,16S)-16-{[(2R)-2-hydroxy-2-phenylacetyl]oxy}-2,13-dioxo-8,19-dioxa-23,24,25,26-tetrathia-3,14-diazahexacyclo[10.10.4.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]hexacosa-6,9,17,20-tetraen-5-yl hydroxy(phenyl)acetate)

CAS Registry Number

Not Available

SMILES

O[C@@H](C(=O)O[C@H]1C=COC=C2C[C@@]34SSSS[C@]5(CC6=COC=C[C@H](OC(=O)[C@H](O)C7=CC=CC=C7)[C@H]6N5C3=O)C(=O)N4[C@H]12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H28N2O10S4/c37-27(19-7-3-1-4-8-19)29(39)45-23-11-13-43-17-21-15-33-32(42)36-26-22(16-34(36,48-50-49-47-33)31(41)35(33)25(21)23)18-44-14-12-24(26)46-30(40)28(38)20-9-5-2-6-10-20/h1-14,17-18,23-28,37-38H,15-16H2/t23-,24-,25-,26-,27+,28+,33+,34+/m0/s1

InChI Key

DEIRUUOMXKDMID-AJZMXCLKSA-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
Emericella	NPAtlas	2337952

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Lactam
Azacycle
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	3.76	ALOGPS
logP	3.83	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	184.5 m³·mol⁻¹	ChemAxon
Polarizability	69.85 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018680

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8254340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10078802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Emethallicin C (NP0011481)

MOL for NP0011481 (Emethallicin C)

3D MOL for NP0011481 (Emethallicin C)

3D SDF for NP0011481 (Emethallicin C)

3D-SDF for NP0011481 (Emethallicin C)

PDB for NP0011481 (Emethallicin C)

3D PDB for NP0011481 (Emethallicin C)

SMILES for NP0011481 (Emethallicin C)

INCHI for NP0011481 (Emethallicin C)

Structure for NP0011481 (Emethallicin C)

3D Structure for NP0011481 (Emethallicin C)