NP-MRD: Showing NP-Card for NK30424A (NP0004053)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 01:33:33 UTC

Updated at

2021-07-15 16:48:06 UTC

NP-MRD ID

NP0004053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NK30424A

Provided By

NPAtlas

Description

NK30424A is found in Streptomyces and Streptomyces sp. NA30424. NK30424A was first documented in 2001 (PMID: 11858670). Based on a literature review very few articles have been published on 2-amino-3-{[(7Z)-10-hydroxy-12-[(2E)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

 89 90  0  0  0  0            999 V2000
   -3.7713   -2.8331   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -2.2907   -1.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -3.2404   -0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8516   -3.1662    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -1.9917    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -0.7573    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3110    0.4134    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2539    1.5165    0.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0907    2.3068   -0.6605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    3.1879   -1.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8848    4.3844   -0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0737    4.0576    1.1424 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1295    5.0249   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285    5.4134   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070    5.2110    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.9562    1.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8891    0.9176    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    1.9591   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.1037    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.3672    0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3305   -1.5634    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.7846    2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.6274    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.7242    1.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8677    0.4352    2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.6595    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.5960    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    0.4946   -0.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9570    0.3749   -0.9832 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7836   -0.7697   -1.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.4638   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4687    0.3527   -1.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5989    1.3976   -2.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5792    2.4648   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    3.2081   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    2.6855   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.6202    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820    1.7732    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    0.2793   -0.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3007   -2.4067   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0904   -3.1949   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -3.3098    0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.6192    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -3.4157   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -3.4960   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.9936   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -4.2310   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -4.1062    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -1.9532    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.6990    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -0.5976   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    0.0874    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201    0.8089    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    2.2547    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.5532   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4879    2.5509   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    5.1436   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    3.8647    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    4.7194    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925    4.4941    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0183    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.6715    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -1.4254    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.5392    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -3.4612    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.2869    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.2603    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -1.6377    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3165    3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    1.3936    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.4785    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.5182   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.4619    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    1.2990   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416   -0.9700   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.3042    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    1.4435    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.6491   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.9096   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    0.9542   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    3.5995   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.3772    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -0.1750   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -1.9257   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.5398   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -4.1250   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -3.5493   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -3.0734    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -5.1627    0.9495 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42  3  1  0  0  0  0
 39 32  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  6  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  1  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  1  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 20 63  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  6  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  6  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 36 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  6  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  1  0  0  0
 43 89  1  0  0  0  0
M  END

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
   -3.7713   -2.8331   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -2.2907   -1.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -3.2404   -0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8516   -3.1662    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -1.9917    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -0.7573    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    0.4134    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    1.5165    0.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0907    2.3068   -0.6605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    3.1879   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    4.3844   -0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0737    4.0576    1.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    5.0249   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285    5.4134   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070    5.2110    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.9562    1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.9176    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    1.9591   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.1037    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.3672    0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3305   -1.5634    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.7846    2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.6274    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.7242    1.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8677    0.4352    2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.6595    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.5960    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    0.4946   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.3749   -0.9832 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7836   -0.7697   -1.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.4638   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    0.3527   -1.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5989    1.3976   -2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792    2.4648   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    3.2081   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    2.6855   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.6202    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820    1.7732    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    0.2793   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -2.4067   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0904   -3.1949   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -3.3098    0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.6192    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -3.4157   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -3.4960   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.9936   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -4.2310   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -4.1062    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -1.9532    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.6990    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -0.5976   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    0.0874    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201    0.8089    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    2.2547    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.5532   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4879    2.5509   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    5.1436   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    3.8647    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    4.7194    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925    4.4941    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0183    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.6715    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -1.4254    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.5392    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -3.4612    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.2869    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.2603    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -1.6377    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3165    3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    1.3936    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.4785    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.5182   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.4619    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    1.2990   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416   -0.9700   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.3042    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    1.4435    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.6491   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.9096   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    0.9542   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    3.5995   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.3772    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -0.1750   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -1.9257   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.5398   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -4.1250   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -3.5493   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -3.0734    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -5.1627    0.9495 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 20 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 39 32  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  6
  4 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
 10 55  1  0
 10 56  1  0
 11 57  1  1
 12 58  1  0
 12 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 20 63  1  1
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  6
 33 79  1  0
 33 80  1  0
 36 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  6
 41 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  1
 43 89  1  0
M  END


  Mrv1652307012117503D          

 89 90  0  0  0  0            999 V2000
   -3.7713   -2.8331   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -2.2907   -1.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -3.2404   -0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8516   -3.1662    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -1.9917    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -0.7573    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3110    0.4134    0.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2539    1.5165    0.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0907    2.3068   -0.6605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    3.1879   -1.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8848    4.3844   -0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0737    4.0576    1.1424 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1295    5.0249   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285    5.4134   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070    5.2110    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.9562    1.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8891    0.9176    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    1.9591   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.1037    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.3672    0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3305   -1.5634    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.7846    2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.6274    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.7242    1.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8677    0.4352    2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.6595    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.5960    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    0.4946   -0.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9570    0.3749   -0.9832 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7836   -0.7697   -1.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.4638   -0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4687    0.3527   -1.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5989    1.3976   -2.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5792    2.4648   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    3.2081   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    2.6855   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.6202    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820    1.7732    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    0.2793   -0.1283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3007   -2.4067   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0904   -3.1949   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -3.3098    0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.6192    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -3.4157   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -3.4960   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.9936   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -4.2310   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -4.1062    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -1.9532    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.6990    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -0.5976   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    0.0874    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201    0.8089    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    2.2547    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.5532   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4879    2.5509   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    5.1436   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    3.8647    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    4.7194    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925    4.4941    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0183    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.6715    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -1.4254    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.5392    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -3.4612    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.2869    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.2603    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -1.6377    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3165    3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    1.3936    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.4785    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.5182   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.4619    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    1.2990   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416   -0.9700   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.3042    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    1.4435    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.6491   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.9096   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    0.9542   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    3.5995   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.3772    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -0.1750   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -1.9257   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.5398   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -4.1250   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -3.5493   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -3.0734    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -5.1627    0.9495 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42  3  1  0  0  0  0
 39 32  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  6  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  1  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  1  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 20 63  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  6  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  6  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 36 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  6  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
 42 88  1  1  0  0  0
 43 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])S[C@]1([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C2([H])C([H])([H])C(=O)N([H])C(=O)C2([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])\C([H])=C([H])/C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46N2O10S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(41-4)8-6-5-7-21(14-27(37)42-29)43-15-22(31)30(39)40/h6,8-9,16,18-22,24,28-29,33,38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6-,17-9+/t16-,18-,20+,21-,22-,24+,28-,29+/m0/s1

> <INCHI_KEY>
JOTZTCRQORWZKM-DZCRTHFOSA-N

> <FORMULA>
C30H46N2O10S

> <MOLECULAR_WEIGHT>
626.76

> <EXACT_MASS>
626.287316863

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.45521726394057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(4S,7Z,9R,10S,11S,12S)-12-[(2E,4S,7R)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.5197396540613053

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.796675624238148

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9955150851522534

> <JCHEM_PKA_STRONGEST_BASIC>
9.136518825169757

> <JCHEM_POLAR_SURFACE_AREA>
202.54999999999998

> <JCHEM_REFRACTIVITY>
160.81150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[(4S,7Z,9R,10S,11S,12S)-12-[(2E,4S,7R)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 90  0  0  0  0  0  0  0  0999 V2000
   -3.7713   -2.8331   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -2.2907   -1.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -3.2404   -0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8516   -3.1662    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -1.9917    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -0.7573    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    0.4134    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    1.5165    0.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0907    2.3068   -0.6605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    3.1879   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    4.3844   -0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0737    4.0576    1.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    5.0249   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285    5.4134   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070    5.2110    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.9562    1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.9176    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    1.9591   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.1037    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.3672    0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3305   -1.5634    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.7846    2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.6274    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.7242    1.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8677    0.4352    2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.6595    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.5960    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    0.4946   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.3749   -0.9832 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7836   -0.7697   -1.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.4638   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    0.3527   -1.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5989    1.3976   -2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792    2.4648   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    3.2081   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    2.6855   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.6202    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820    1.7732    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    0.2793   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -2.4067   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0904   -3.1949   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -3.3098    0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.6192    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -3.4157   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -3.4960   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.9936   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -4.2310   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -4.1062    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -1.9532    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.6990    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -0.5976   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    0.0874    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201    0.8089    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    2.2547    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.5532   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4879    2.5509   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    5.1436   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    3.8647    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    4.7194    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925    4.4941    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0183    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.6715    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -1.4254    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.5392    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -3.4612    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.2869    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.2603    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -1.6377    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3165    3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    1.3936    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.4785    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.5182   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.4619    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    1.2990   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416   -0.9700   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.3042    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    1.4435    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.6491   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.9096   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    0.9542   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    3.5995   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.3772    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -0.1750   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -1.9257   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.5398   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -4.1250   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -3.5493   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -3.0734    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -5.1627    0.9495 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 20 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 39 32  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  6
  4 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
 10 55  1  0
 10 56  1  0
 11 57  1  1
 12 58  1  0
 12 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 20 63  1  1
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  6
 33 79  1  0
 33 80  1  0
 36 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  6
 41 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  1
 43 89  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  C   UNK     0      -3.771  -2.833  -2.873  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.666  -2.291  -1.600  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.668  -3.240  -0.587  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.852  -3.166   0.300  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.372  -1.992   0.585  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.799  -0.757   0.038  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.311   0.413   0.874  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.254   1.517   0.938  0.00  0.00           C+0
HETATM    9  S   UNK     0      -4.091   2.307  -0.661  0.00  0.00           S+0
HETATM   10  C   UNK     0      -5.576   3.188  -1.114  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.885   4.384  -0.245  0.00  0.00           C+0
HETATM   12  N   UNK     0      -6.074   4.058   1.142  0.00  0.00           N+0
HETATM   13  C   UNK     0      -7.130   5.025  -0.746  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.229   5.413  -1.957  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.207   5.211   0.097  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.933   0.956   1.429  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.889   0.918   0.392  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.789   1.959  -0.342  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.023  -0.104   0.133  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.984  -1.367   0.727  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.331  -1.563   1.398  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.666  -2.785   2.181  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.269  -0.627   1.311  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.610  -0.724   1.942  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.868   0.435   2.884  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.642  -0.660   0.884  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.404  -1.596   0.758  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.792   0.495  -0.032  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.957   0.375  -0.983  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.784  -0.770  -1.741  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.232   0.464  -0.229  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.469   0.353  -1.085  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.599   1.398  -2.131  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.579   2.465  -1.830  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.954   3.208  -2.765  0.00  0.00           O+0
HETATM   36  N   UNK     0       9.113   2.686  -0.537  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.999   1.620   0.395  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.182   1.773   1.622  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.650   0.279  -0.128  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.301  -2.407  -0.310  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.090  -3.195  -0.743  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.401  -3.310   0.202  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.887  -4.619   0.242  0.00  0.00           O+0
HETATM   44  H   UNK     0      -4.733  -3.416  -2.968  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.911  -3.496  -3.100  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.794  -1.994  -3.586  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.759  -4.231  -1.129  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.274  -4.106   0.708  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.235  -1.953   1.234  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.711  -0.699   0.088  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.194  -0.598  -1.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.479   0.087   1.933  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.220   0.809   0.424  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.650   2.255   1.663  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.466   3.553  -2.162  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.488   2.551  -1.116  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.070   5.144  -0.297  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.063   3.865   1.353  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.609   4.719   1.792  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.793   4.494   0.470  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.118   0.018   1.948  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.556   1.672   2.219  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.744  -1.425   1.564  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.985  -2.539   3.221  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.205  -3.461   2.289  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.546  -3.287   1.705  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.034   0.260   0.742  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.749  -1.638   2.523  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.378   0.317   3.862  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.473   1.394   2.461  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.958   0.479   3.059  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.846   0.518  -0.650  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.879   1.462   0.491  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.844   1.299  -1.655  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.542  -0.970  -2.311  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.265  -0.304   0.561  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.224   1.444   0.314  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.422  -0.649  -1.583  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.644   1.910  -2.380  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.937   0.954  -3.116  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.579   3.599  -0.261  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.318  -0.377   0.716  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.537  -0.175  -0.607  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.709  -1.926  -1.242  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.788  -2.540  -0.742  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.042  -4.125  -0.151  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.203  -3.549  -1.810  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.637  -3.073   1.281  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.286  -5.163   0.950  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   42   47                                             
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   16   54                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   55   56                                             
CONECT   11   10   12   13   57                                             
CONECT   12   11   58   59                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   60                                                       
CONECT   16    8   17   61   62                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   40   63                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   64   65   66                                             
CONECT   23   21   24   67                                                  
CONECT   24   23   25   26   68                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   72   73                                             
CONECT   29   28   30   31   74                                             
CONECT   30   29   75                                                       
CONECT   31   29   32   76   77                                             
CONECT   32   31   33   39   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   81                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   82   83                                             
CONECT   40   20   41   42   84                                             
CONECT   41   40   85   86   87                                             
CONECT   42   40   43    3   88                                             
CONECT   43   42   89                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   36                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  180    0
END

RDKit          3D

89 90  0  0  0  0  0  0  0  0999 V2000
   -3.7713   -2.8331   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -2.2907   -1.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -3.2404   -0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8516   -3.1662    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -1.9917    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -0.7573    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    0.4134    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    1.5165    0.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0907    2.3068   -0.6605 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    3.1879   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    4.3844   -0.2445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0737    4.0576    1.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    5.0249   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285    5.4134   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070    5.2110    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.9562    1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.9176    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    1.9591   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.1037    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.3672    0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3305   -1.5634    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.7846    2.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.6274    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.7242    1.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8677    0.4352    2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.6595    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.5960    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    0.4946   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.3749   -0.9832 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7836   -0.7697   -1.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.4638   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    0.3527   -1.0853 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5989    1.3976   -2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5792    2.4648   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    3.2081   -2.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    2.6855   -0.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    1.6202    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820    1.7732    1.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    0.2793   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -2.4067   -0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0904   -3.1949   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -3.3098    0.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8869   -4.6192    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -3.4157   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107   -3.4960   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.9936   -3.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -4.2310   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -4.1062    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2354   -1.9532    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.6990    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -0.5976   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    0.0874    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201    0.8089    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498    2.2547    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    3.5532   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4879    2.5509   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    5.1436   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    3.8647    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    4.7194    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7925    4.4941    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    0.0183    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.6715    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -1.4254    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.5392    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -3.4612    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.2869    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.2603    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -1.6377    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3165    3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    1.3936    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.4785    3.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.5182   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.4619    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    1.2990   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416   -0.9700   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647   -0.3042    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    1.4435    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.6491   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    1.9096   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    0.9542   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    3.5995   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.3772    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -0.1750   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -1.9257   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.5398   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -4.1250   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -3.5493   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -3.0734    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -5.1627    0.9495 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 20 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 39 32  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  6
  4 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
 10 55  1  0
 10 56  1  0
 11 57  1  1
 12 58  1  0
 12 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 20 63  1  1
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  6
 33 79  1  0
 33 80  1  0
 36 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  6
 41 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  1
 43 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Amino-3-{[(7Z)-10-hydroxy-12-[(2E)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl}propanoate	Generator
2-Amino-3-{[(7Z)-10-hydroxy-12-[(2E)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulphanyl}propanoate	Generator
2-Amino-3-{[(7Z)-10-hydroxy-12-[(2E)-7-hydroxy-8-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-4-methyl-5-oxooct-2-en-2-yl]-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₃₀H₄₆N₂O₁₀S

Average Mass

626.7600 Da

Monoisotopic Mass

626.28732 Da

IUPAC Name

(2R)-2-amino-3-{[(4S,7Z,9R,10S,11S,12S)-12-[(2E,4S,7R)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1\C=C/CCC(CC(=O)OC(C(C)C1O)C(\C)=C\C(C)C(=O)CC(O)CC1CC(=O)NC(=O)C1)SCC(N)C(O)=O

InChI Identifier

InChI=1S/C30H46N2O10S/c1-16(23(34)13-20(33)10-19-11-25(35)32-26(36)12-19)9-17(2)29-18(3)28(38)24(41-4)8-6-5-7-21(14-27(37)42-29)43-15-22(31)30(39)40/h6,8-9,16,18-22,24,28-29,33,38H,5,7,10-15,31H2,1-4H3,(H,39,40)(H,32,35,36)/b8-6-,17-9+

InChI Key

JOTZTCRQORWZKM-DZCRTHFOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	11858670
Streptomyces sp. NA30424	Bacteria	KNApSAcK

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	-1.2	ALOGPS
logP	-1.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	202.55 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.81 m³·mol⁻¹	ChemAxon
Polarizability	66.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019721

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takayasu Y, Tsuchiya K, Aoyama T, Sukenaga Y: NK30424A and B, novel inhibitors of lipopolysaccharide-induced tumour necrosis factor alpha production, produced by Streptomyces sp. NA30424. J Antibiot (Tokyo). 2001 Dec;54(12):1111-5. doi: 10.7164/antibiotics.54.1111. [PubMed:11858670 ]

Showing NP-Card for NK30424A (NP0004053)

MOL for NP0004053 (NK30424A)

3D MOL for NP0004053 (NK30424A)

3D SDF for NP0004053 (NK30424A)

3D-SDF for NP0004053 (NK30424A)

PDB for NP0004053 (NK30424A)

3D PDB for NP0004053 (NK30424A)

SMILES for NP0004053 (NK30424A)

INCHI for NP0004053 (NK30424A)

Structure for NP0004053 (NK30424A)

3D Structure for NP0004053 (NK30424A)