NP-MRD: Showing NP-Card for Luchunazine A (NP0017537)

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Record Information

Version

2.0

Created at

2021-01-06 02:14:00 UTC

Updated at

2021-07-15 17:25:45 UTC

NP-MRD ID

NP0017537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Luchunazine A

Provided By

NPAtlas

Description

Luchunazine A is found in Aspergillus awamori and Aspergillus luchuensis. Based on a literature review very few articles have been published on Luchunazine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107263D          

 77 81  0  0  0  0            999 V2000
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   -4.4727   -0.4058   -1.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.2625   -2.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1018   -0.5779   -1.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2224   -0.9353   -0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1886   -1.7650    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.9944    1.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.8243    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -3.3753    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -4.2167    3.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -4.5605    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -4.0028    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -3.1539    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.4629    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0805    0.8619   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    2.0120   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.5423   -2.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4358   -1.8262   -2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.9484   -3.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9123    2.1022    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    3.3527    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    3.7856    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7515    2.5421    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5449    4.2229   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    2.4275   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.8594   -4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -2.2497    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1692    3.3455   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  5 31  1  0  0  0  0
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  3 42  1  0  0  0  0
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 14  6  2  0  0  0  0
 29 16  1  0  0  0  0
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 13  8  1  0  0  0  0
 27 22  1  0  0  0  0
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  3 48  1  6  0  0  0
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M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -5.0968   -0.8804   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  2  0
 40 41  1  0
  3 42  1  0
 42 43  2  0
 42 44  1  0
 14  6  2  0
 29 16  1  0
 40 31  1  0
 13  8  1  0
 27 22  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  6
  4 49  1  0
  4 50  1  0
  5 51  1  6
  7 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 17 60  1  0
 20 61  1  6
 21 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 41 76  1  0
 44 77  1  0
M  END


  Mrv1652307042107263D          

 77 81  0  0  0  0            999 V2000
   -5.0968   -0.8804   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.4058   -1.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.2625   -2.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1018   -0.5779   -1.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2224   -0.9353   -0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1886   -1.7650    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.9944    1.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.8243    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -3.3753    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -4.2167    3.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -4.5605    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -4.0028    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -3.1539    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.4629    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -2.5154   -1.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6889   -1.5901   -1.3662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164   -0.2209   -1.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.8619   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    2.0120   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.5423   -2.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4710    0.2986   -1.4656 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7458    1.4294   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    1.4700    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    2.4992    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    3.5083    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321    3.4474    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    2.4144   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -0.7490   -3.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -1.8262   -2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.9484   -3.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0083    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.3057    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -1.4625    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    0.5543    2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    1.7353    2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    2.1022    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    3.3527    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    3.7856    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.1183    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.2395    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    1.5821    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.6763   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.2890   -1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    2.4398   -1.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -1.4057   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -1.5111   -3.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -0.0139   -3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.2413   -3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.0384   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -1.5135   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -1.7490   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -1.6046    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -3.1006    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -4.6381    4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -5.2163    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -4.2274    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -3.5686   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.2912   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.9558   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.0171   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.2785   -3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.6512   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.1289   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.6852    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.5421    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    4.3345    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    4.2229   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    2.4275   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.8594   -4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -2.2497    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    0.3041    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    2.4503    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    3.1578    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    3.9877    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    4.8111    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.8383    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    3.3455   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  2  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 14  6  2  0  0  0  0
 29 16  1  0  0  0  0
 40 31  1  0  0  0  0
 13  8  1  0  0  0  0
 27 22  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  6  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  6  0  0  0
  7 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  1  0  0  0
 17 60  1  0  0  0  0
 20 61  1  6  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 41 76  1  0  0  0  0
 44 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C1=C(C2=C([H])C([H])=C([H])C([H])=C2N1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C(O[H])C([H])=C([H])C(C(=O)C([H])([H])[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O8/c1-17(37)19-12-13-26(38)28(30(19)39)22(16-27(44-2)33(42)43)29-21(20-10-6-7-11-23(20)34-29)15-25-32(41)35-24(31(40)36-25)14-18-8-4-3-5-9-18/h3-13,22,24-25,27,34,38-39H,14-16H2,1-2H3,(H,35,41)(H,36,40)(H,42,43)/t22-,24-,25+,27-/m1/s1

> <INCHI_KEY>
FAIBYFNCYHDHNL-STQNHBOGSA-N

> <FORMULA>
C33H33N3O8

> <MOLECULAR_WEIGHT>
599.64

> <EXACT_MASS>
599.226765035

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.40483485843062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-(3-{[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-2-yl)-2-methoxybutanoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.5007102739999993

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.641336403446954

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5385884895832604

> <JCHEM_PKA_STRONGEST_BASIC>
-4.968127615739406

> <JCHEM_POLAR_SURFACE_AREA>
178.04999999999998

> <JCHEM_REFRACTIVITY>
160.63500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-(3-{[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-2-yl)-2-methoxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -5.0968   -0.8804   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.4058   -1.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.2625   -2.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1018   -0.5779   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -0.9353   -0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1886   -1.7650    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.9944    1.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.8243    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -3.3753    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -4.2167    3.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -4.5605    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -4.0028    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -3.1539    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.4629    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -2.5154   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -1.5901   -1.3662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164   -0.2209   -1.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.8619   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    2.0120   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.5423   -2.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4710    0.2986   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    1.4294   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    1.4700    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    2.4992    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    3.5083    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321    3.4474    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    2.4144   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -0.7490   -3.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -1.8262   -2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.9484   -3.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0083    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.3057    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -1.4625    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    0.5543    2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    1.7353    2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    2.1022    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    3.3527    2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    3.7856    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.1183    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.2395    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    1.5821    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.6763   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.2890   -1.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221    2.4398   -1.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -1.4057   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4017   -1.5111   -3.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -0.0139   -3.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.2413   -3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.0384   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -1.5135   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -1.7490   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -1.6046    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -3.1006    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -4.6381    4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -5.2163    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -4.2274    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -3.5686   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.2912   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.9558   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.0171   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.2785   -3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.6512   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.1289   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.6852    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.5421    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    4.3345    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    4.2229   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    2.4275   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.8594   -4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -2.2497    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    0.3041    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    2.4503    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536    3.1578    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    3.9877    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    4.8111    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.8383    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    3.3455   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  2  0
 40 41  1  0
  3 42  1  0
 42 43  2  0
 42 44  1  0
 14  6  2  0
 29 16  1  0
 40 31  1  0
 13  8  1  0
 27 22  1  0
  1 45  1  0
  1 46  1  0
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  3 48  1  6
  4 49  1  0
  4 50  1  0
  5 51  1  6
  7 52  1  0
  9 53  1  0
 10 54  1  0
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 12 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  1
 17 60  1  0
 20 61  1  6
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 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 41 76  1  0
 44 77  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.097  -0.880  -2.944  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.473  -0.406  -1.812  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.294   0.263  -2.007  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.102  -0.578  -1.492  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.222  -0.935  -0.091  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.189  -1.765   0.553  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.274  -1.994   1.905  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.299  -2.824   2.274  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.073  -3.375   3.495  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.152  -4.217   3.561  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.911  -4.561   2.466  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.528  -4.003   1.247  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.445  -3.154   1.169  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.145  -2.463   0.093  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.472  -2.515  -1.232  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.689  -1.590  -1.366  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.416  -0.221  -1.112  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.080   0.862  -1.736  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.662   2.012  -1.699  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.338   0.542  -2.456  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.471   0.299  -1.466  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.746   1.429  -0.576  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.062   1.470   0.624  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.277   2.499   1.502  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.167   3.508   1.220  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.832   3.447   0.025  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.634   2.414  -0.885  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.194  -0.749  -3.146  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.436  -1.826  -2.623  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.399  -2.948  -3.209  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.873   0.008   0.863  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.088  -0.306   1.456  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.774  -1.462   1.209  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.716   0.554   2.373  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.138   1.735   2.705  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.912   2.102   2.137  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.299   3.353   2.492  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.015   3.786   1.931  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.873   4.118   3.315  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.305   1.240   1.232  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.161   1.582   0.705  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.251   1.676  -1.696  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.208   2.289  -1.157  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.122   2.440  -1.991  0.00  0.00           O+0
HETATM   45  H   UNK     0      -6.038  -1.406  -2.748  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.402  -1.511  -3.573  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.321  -0.014  -3.595  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.192   0.241  -3.169  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.230  -0.038  -1.844  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.229  -1.514  -2.138  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.081  -1.749  -0.176  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.969  -1.605   2.573  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.526  -3.101   4.354  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.421  -4.638   4.541  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.759  -5.216   2.484  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.080  -4.227   0.336  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.878  -3.569  -1.371  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.131  -2.291  -2.094  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.376  -1.956  -0.541  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.681  -0.017  -0.411  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.658   1.278  -3.177  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.303  -0.651  -0.945  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.418   0.129  -2.061  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.342   0.685   0.892  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.752   2.542   2.443  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.337   4.335   1.929  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.545   4.223  -0.239  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.203   2.428  -1.827  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.672  -0.859  -4.048  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.681  -2.250   0.682  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.665   0.304   2.834  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.576   2.450   3.414  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.154   3.158   2.221  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.119   3.988   0.852  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.722   4.811   2.352  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.374   1.838   0.354  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.169   3.345  -2.461  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   42   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   31   51                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   12   55                                                  
CONECT   12   11   13   56                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16   57   58                                             
CONECT   16   15   17   29   59                                             
CONECT   17   16   18   60                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28   61                                             
CONECT   21   20   22   62   63                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   64                                                  
CONECT   24   23   25   65                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   27   67                                                  
CONECT   27   26   22   68                                                  
CONECT   28   20   29   69                                                  
CONECT   29   28   30   16                                                  
CONECT   30   29                                                            
CONECT   31    5   32   40                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   70                                                       
CONECT   34   32   35   71                                                  
CONECT   35   34   36   72                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   73   74   75                                             
CONECT   39   37                                                            
CONECT   40   36   41   31                                                  
CONECT   41   40   76                                                       
CONECT   42    3   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   77                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   41                                                            
CONECT   77   44                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -5.0968   -0.8804   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.4058   -1.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.2625   -2.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1018   -0.5779   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -0.9353   -0.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1886   -1.7650    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.9944    1.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.8243    2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -3.3753    3.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -4.2167    3.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -4.5605    2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -4.0028    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -3.1539    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -2.4629    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -2.5154   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -1.5901   -1.3662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4164   -0.2209   -1.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.8619   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    2.0120   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.5423   -2.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4710    0.2986   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    1.4294   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    1.4700    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    2.4992    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    3.5083    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321    3.4474    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    2.4144   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -0.7490   -3.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -1.8262   -2.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.9484   -3.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0083    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.3057    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -1.4625    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    0.5543    2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384    1.7353    2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    2.1022    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0152    3.7856    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.1183    3.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.2395    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    1.5821    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0806   -1.7490   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -1.6046    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -3.1006    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -4.6381    4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -5.2163    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -4.2274    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -3.5686   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.2912   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.9558   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809   -0.0171   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.2785   -3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.6512   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.1289   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.6852    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.5421    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    4.3345    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    4.2229   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    2.4275   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.8594   -4.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -2.2497    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    0.3041    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3741    1.8383    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    3.3455   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4R)-4-(3-Acetyl-2,6-dihydroxyphenyl)-4-(3-{[(2S,5R)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-1H-indol-2-yl)-2-methoxybutanoate	Generator

Chemical Formula

C₃₃H₃₃N₃O₈

Average Mass

599.6400 Da

Monoisotopic Mass

599.22677 Da

IUPAC Name

(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-(3-{[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-2-yl)-2-methoxybutanoic acid

Traditional Name

(2R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-(3-{[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-2-yl)-2-methoxybutanoic acid

CAS Registry Number

Not Available

SMILES

COC(C[C@@H](C1=C(C[C@@H]2NC(=O)[C@@H](CC3=CC=CC=C3)NC2=O)C2=CC=CC=C2N1)C1=C(O)C=CC(C(C)=O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C33H33N3O8/c1-17(37)19-12-13-26(38)28(30(19)39)22(16-27(44-2)33(42)43)29-21(20-10-6-7-11-23(20)34-29)15-25-32(41)35-24(31(40)36-25)14-18-8-4-3-5-9-18/h3-13,22,24-25,27,34,38-39H,14-16H2,1-2H3,(H,35,41)(H,36,40)(H,42,43)/t22-,24-,25+,27?/m1/s1

InChI Key

FAIBYFNCYHDHNL-STQNHBOGSA-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
Aspergillus awamori	LOTUS Database	35616633
Aspergillus luchuensis	NPAtlas	29374569

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	2.8	ALOGPS
logP	3.5	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	178.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.64 m³·mol⁻¹	ChemAxon
Polarizability	61.4 Å³	ChemAxon
Number of Rings	5	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

NPA028104

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Luchunazine A (NP0017537)

MOL for NP0017537 (Luchunazine A)

3D MOL for NP0017537 (Luchunazine A)

3D SDF for NP0017537 (Luchunazine A)

3D-SDF for NP0017537 (Luchunazine A)

PDB for NP0017537 (Luchunazine A)

3D PDB for NP0017537 (Luchunazine A)

SMILES for NP0017537 (Luchunazine A)

INCHI for NP0017537 (Luchunazine A)

Structure for NP0017537 (Luchunazine A)

3D Structure for NP0017537 (Luchunazine A)