NP-MRD: Showing NP-Card for Lydiamycin C (NP0006286)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:20:49 UTC

Updated at

2021-07-15 16:54:21 UTC

NP-MRD ID

NP0006286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lydiamycin C

Provided By

NPAtlas

Description

Lydiamycin C is found in Streptomyces and Streptomyces lydicus. Based on a literature review very few articles have been published on 2-[2-(6-{[(4aR,8S,11R,14S)-9,12-dihydroxy-14-methyl-11-(2-methylpropyl)-5,15-dioxo-3H,4H,4aH,5H,7H,8H,11H,14H,15H-pyridazino[3,2-c]1-oxa-4,7,10-triazacyclotridecan-8-yl]-C-hydroxycarbonimidoyl}-1,4,5,6-tetrahydropyridazin-1-yl)-2-oxoethyl]heptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119043D          

 94 96  0  0  0  0            999 V2000
   11.6452   -0.0313   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    0.0879   -1.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9577   -1.3100   -0.8567 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7852   -1.3364    0.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6530   -0.5154   -0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4915   -0.5734    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3663    0.2504    0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1742    0.2700    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -0.3862    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.0208    0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    1.7533   -0.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    2.8926   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    3.4419    0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6862    2.5214    1.7831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8548    1.0774    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6821    0.6856    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    0.2440   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    0.8229    1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.4698    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -0.5858    1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4553   -1.8525    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.9096    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -3.8836    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -3.1190   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1284   -4.3366   -1.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3918   -5.5850   -0.9111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7613   -5.6777   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -4.7134   -0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -3.4215   -1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192   -2.7020   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2621   -3.2517   -2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -1.2796   -1.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5131   -0.5682   -2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199   -0.6251   -0.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.4989   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.3703   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.9162   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9526    2.1688    0.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0946    3.5558    1.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4407    4.5199    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    4.1071    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.4063   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    1.7026   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    2.3895   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.9784    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -2.5201    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.7467   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8130    0.9726   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368   -0.6966   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5053   -0.3970   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    0.5339   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.7277   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738   -1.9153   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321   -1.7302   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4225   -2.3695    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   -0.8635    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    0.5360   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.8467   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -0.1681    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    1.2787   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.2205   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    3.4589   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    4.4208    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    3.7310    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    2.7551    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.6864    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.4372    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.1820    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.0474   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.7281    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.3174    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -2.3182   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -4.0574   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -4.4272   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -5.7974   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -6.4375   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -6.6517   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125   -1.3167   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435    0.0523   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -1.2166   -2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.1847   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.2765    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.4543   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    1.4858    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    1.8884    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088    3.5234    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775    3.9619   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    5.0040   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852    5.3399    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    3.3522    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    4.4906    2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    5.0175    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    3.4455    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -2.3852   -0.8222 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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 15 10  1  0  0  0  0
 43 19  1  0  0  0  0
 29 24  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  1  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 14 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  1  0  0  0
 18 68  1  0  0  0  0
 19 69  1  6  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 24 72  1  6  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 32 78  1  1  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 37 83  1  6  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 86  1  1  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 47 94  1  0  0  0  0
M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   11.6452   -0.0313   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    0.0879   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -1.3100   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -1.3364    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -0.5154   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -0.5734    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3663    0.2504    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.2700    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -0.3862    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.0208    0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    1.7533   -0.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    2.8926   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    3.4419    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    2.5214    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.0774    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6821    0.6856    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    0.2440   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    0.8229    1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.4698    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -0.5858    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.8525    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.9096    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -3.8836    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -3.1190   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1284   -4.3366   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -5.5850   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -5.6777   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -4.7134   -0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -3.4215   -1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192   -2.7020   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2621   -3.2517   -2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -1.2796   -1.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5131   -0.5682   -2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199   -0.6251   -0.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.4989   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.3703   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.9162   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9526    2.1688    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0946    3.5558    1.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4407    4.5199    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    4.1071    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.4063   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    1.7026   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    2.3895   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.9784    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -2.5201    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.7467   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8130    0.9726   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368   -0.6966   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5053   -0.3970   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    0.5339   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.7277   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738   -1.9153   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321   -1.7302   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4225   -2.3695    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   -0.8635    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    0.5360   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.8467   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -0.1681    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    1.2787   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.2205   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    3.4589   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    4.4208    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    3.7310    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    2.7551    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.6864    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.4372    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.1820    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.0474   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.7281    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.3174    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -2.3182   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -4.0574   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -4.4272   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -5.7974   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -6.4375   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -6.6517   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125   -1.3167   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435    0.0523   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -1.2166   -2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.1847   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.2765    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.4543   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    1.4858    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    1.8884    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088    3.5234    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775    3.9619   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    5.0040   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852    5.3399    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    3.3522    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    4.4906    2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    5.0175    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    3.4455    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -2.3852   -0.8222 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
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
  6 45  1  0
 45 46  2  0
 45 47  1  0
 15 10  1  0
 43 19  1  0
 29 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  1
  7 60  1  0
  7 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  1
 18 68  1  0
 19 69  1  6
 20 70  1  0
 20 71  1  0
 24 72  1  6
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 32 78  1  1
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  6
 38 84  1  0
 38 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 47 94  1  0
M  END


  Mrv1652307012119043D          

 94 96  0  0  0  0            999 V2000
   11.6452   -0.0313   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    0.0879   -1.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9577   -1.3100   -0.8567 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7852   -1.3364    0.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6530   -0.5154   -0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4915   -0.5734    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3663    0.2504    0.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1742    0.2700    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -0.3862    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.0208    0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    1.7533   -0.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    2.8926   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    3.4419    0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6862    2.5214    1.7831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8548    1.0774    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6821    0.6856    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    0.2440   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    0.8229    1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.4698    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -0.5858    1.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4553   -1.8525    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.9096    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -3.8836    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -3.1190   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1284   -4.3366   -1.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3918   -5.5850   -0.9111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7613   -5.6777   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -4.7134   -0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -3.4215   -1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192   -2.7020   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2621   -3.2517   -2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -1.2796   -1.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5131   -0.5682   -2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199   -0.6251   -0.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.4989   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.3703   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.9162   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9526    2.1688    0.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0946    3.5558    1.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4407    4.5199    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    4.1071    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.4063   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    1.7026   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    2.3895   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.9784    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -2.5201    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.7467   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8130    0.9726   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368   -0.6966   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5053   -0.3970   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    0.5339   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.7277   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738   -1.9153   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321   -1.7302   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4225   -2.3695    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   -0.8635    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    0.5360   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.8467   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -0.1681    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    1.2787   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.2205   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    3.4589   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    4.4208    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    3.7310    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    2.7551    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.6864    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.4372    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.1820    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.0474   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.7281    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.3174    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -2.3182   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -4.0574   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -4.4272   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -5.7974   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -6.4375   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -6.6517   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125   -1.3167   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435    0.0523   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -1.2166   -2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.1847   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.2765    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.4543   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    1.4858    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    1.8884    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088    3.5234    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775    3.9619   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    5.0040   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852    5.3399    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    3.3522    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    4.4906    2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    5.0175    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    3.4455    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -2.3852   -0.8222 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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 15 10  1  0  0  0  0
 43 19  1  0  0  0  0
 29 24  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  6 59  1  1  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 14 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  1  0  0  0
 18 68  1  0  0  0  0
 19 69  1  6  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 24 72  1  6  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 77  1  0  0  0  0
 32 78  1  1  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 37 83  1  6  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 86  1  1  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 47 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C(=O)N1N=C([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2N=C([H])C([H])([H])C([H])([H])[C@]2([H])C(=O)OC1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H47N7O9/c1-5-6-7-10-20(30(44)45)16-25(39)37-23(11-8-13-32-37)28(42)36-22-17-47-31(46)24-12-9-14-33-38(24)29(43)19(4)34-26(40)21(15-18(2)3)35-27(22)41/h13-14,18-24H,5-12,15-17H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,44,45)/t19-,20-,21+,22-,23-,24+/m0/s1

> <INCHI_KEY>
WLIXOWBUZPVUIB-CNIKCXRFSA-N

> <FORMULA>
C31H47N7O9

> <MOLECULAR_WEIGHT>
661.757

> <EXACT_MASS>
661.343526121

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.75529578115817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[(6S)-6-{[(4aR,8S,11R,14S)-14-methyl-11-(2-methylpropyl)-5,9,12,15-tetraoxo-3H,4H,4aH,5H,7H,8H,9H,10H,11H,12H,13H,14H,15H-pyridazino[3,2-c]1-oxa-4,7,10-triazacyclotridecan-8-yl]carbamoyl}-1,4,5,6-tetrahydropyridazin-1-yl]-2-oxoethyl}heptanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-0.004678670666665358

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.660084814135981

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.296878709741574

> <JCHEM_PKA_STRONGEST_BASIC>
1.8425232600276544

> <JCHEM_POLAR_SURFACE_AREA>
216.23999999999995

> <JCHEM_REFRACTIVITY>
165.37180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(6S)-6-{[(4aR,8S,11R,14S)-14-methyl-11-(2-methylpropyl)-5,9,12,15-tetraoxo-3H,4H,4aH,7H,8H,10H,11H,13H,14H-pyridazino[3,2-c]1-oxa-4,7,10-triazacyclotridecan-8-yl]carbamoyl}-5,6-dihydro-4H-pyridazin-1-yl]-2-oxoethyl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   11.6452   -0.0313   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    0.0879   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -1.3100   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -1.3364    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -0.5154   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -0.5734    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3663    0.2504    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.2700    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -0.3862    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.0208    0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    1.7533   -0.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    2.8926   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    3.4419    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    2.5214    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.0774    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6821    0.6856    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    0.2440   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    0.8229    1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.4698    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -0.5858    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.8525    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.9096    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -3.8836    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -3.1190   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1284   -4.3366   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -5.5850   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -5.6777   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -4.7134   -0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -3.4215   -1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192   -2.7020   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2621   -3.2517   -2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -1.2796   -1.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5131   -0.5682   -2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199   -0.6251   -0.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.4989   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.3703   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.9162   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9526    2.1688    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0946    3.5558    1.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4407    4.5199    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    4.1071    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.4063   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    1.7026   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    2.3895   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.9784    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -2.5201    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.7467   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8130    0.9726   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368   -0.6966   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5053   -0.3970   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    0.5339   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.7277   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738   -1.9153   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321   -1.7302   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4225   -2.3695    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   -0.8635    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    0.5360   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.8467   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -0.1681    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    1.2787   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.2205   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    3.4589   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    4.4208    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    3.7310    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    2.7551    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.6864    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.4372    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.1820    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.0474   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.7281    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.3174    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -2.3182   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -4.0574   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -4.4272   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -5.7974   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -6.4375   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -6.6517   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125   -1.3167   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435    0.0523   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -1.2166   -2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.1847   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.2765    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.4543   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    1.4858    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    1.8884    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088    3.5234    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775    3.9619   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    5.0040   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852    5.3399    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    3.3522    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    4.4906    2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    5.0175    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    3.4455    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -2.3852   -0.8222 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
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
  6 45  1  0
 45 46  2  0
 45 47  1  0
 15 10  1  0
 43 19  1  0
 29 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  1
  7 60  1  0
  7 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  1
 18 68  1  0
 19 69  1  6
 20 70  1  0
 20 71  1  0
 24 72  1  6
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 32 78  1  1
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  6
 38 84  1  0
 38 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 47 94  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.645  -0.031  -2.058  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.470   0.088  -1.080  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.958  -1.310  -0.857  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.785  -1.336   0.099  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.653  -0.515  -0.442  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.492  -0.573   0.555  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.366   0.250   0.002  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.174   0.270   0.895  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.226  -0.386   1.959  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.023   1.021   0.529  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.945   1.753  -0.659  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.337   2.893  -0.603  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.739   3.442   0.614  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.686   2.521   1.783  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.855   1.077   1.383  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.682   0.686   0.550  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.804   0.244  -0.615  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.596   0.823   1.099  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.847   0.470   0.377  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.563  -0.586   1.107  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.455  -1.853   0.534  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.205  -2.910   0.239  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.416  -3.884   1.058  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.907  -3.119  -1.083  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.128  -4.337  -1.660  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.392  -5.585  -0.911  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.761  -5.678  -0.434  0.00  0.00           C+0
HETATM   28  N   UNK     0      -5.584  -4.713  -0.497  0.00  0.00           N+0
HETATM   29  N   UNK     0      -5.288  -3.422  -1.036  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.419  -2.702  -1.446  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.262  -3.252  -2.203  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.790  -1.280  -1.087  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.513  -0.568  -2.162  0.00  0.00           C+0
HETATM   34  N   UNK     0      -5.620  -0.625  -0.523  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.884   0.499  -0.817  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.923   0.370  -1.640  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.955   1.916  -0.362  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.953   2.169   0.690  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.095   3.556   1.222  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.441   4.520   0.082  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.939   4.107   1.987  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.601   2.406  -0.098  0.00  0.00           N+0
HETATM   43  C   UNK     0      -2.406   1.703  -0.088  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.464   2.389  -0.713  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.088  -1.978   0.805  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.143  -2.520   1.935  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.625  -2.747  -0.254  0.00  0.00           O+0
HETATM   48  H   UNK     0      11.813   0.973  -2.466  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.337  -0.697  -2.867  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.505  -0.397  -1.460  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.877   0.534  -0.156  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.729   0.728  -1.605  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.774  -1.915  -0.418  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.632  -1.730  -1.820  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.422  -2.369   0.262  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.092  -0.864   1.075  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.988   0.536  -0.574  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.315  -0.847  -1.440  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.876  -0.168   1.494  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.713   1.279  -0.166  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.042  -0.221  -0.959  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.278   3.459  -1.528  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.216   4.421   0.904  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.677   3.731   0.362  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.573   2.755   2.444  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.804   2.686   2.430  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.962   0.437   2.279  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.746   1.182   2.051  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.436  -0.047  -0.562  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.979  -0.728   2.097  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.547  -0.317   1.515  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.600  -2.318  -1.751  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.060  -4.057  -1.559  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.339  -4.427  -2.742  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.648  -5.797  -0.114  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.249  -6.438  -1.643  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.058  -6.652  -0.004  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.513  -1.317  -0.217  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.344   0.052  -1.771  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.845  -1.217  -2.999  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.796   0.185  -2.607  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.325  -1.276   0.311  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.371   2.454  -1.283  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.732   1.486   1.566  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.994   1.888   0.318  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.009   3.523   1.911  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.978   3.962  -0.708  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.535   5.004  -0.330  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.085   5.340   0.478  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.193   3.352   2.316  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.351   4.491   2.981  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.497   5.018   1.531  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.582   3.446   0.079  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.892  -2.385  -0.822  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   55   56                                             
CONECT    5    4    6   57   58                                             
CONECT    6    5    7   45   59                                             
CONECT    7    6    8   60   61                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   62                                                  
CONECT   13   12   14   63   64                                             
CONECT   14   13   15   65   66                                             
CONECT   15   14   16   10   67                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   68                                                  
CONECT   19   18   20   43   69                                             
CONECT   20   19   21   70   71                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   25   27   75   76                                             
CONECT   27   26   28   77                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   24                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   78                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   35   82                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42   83                                             
CONECT   38   37   39   84   85                                             
CONECT   39   38   40   41   86                                             
CONECT   40   39   87   88   89                                             
CONECT   41   39   90   91   92                                             
CONECT   42   37   43   93                                                  
CONECT   43   42   44   19                                                  
CONECT   44   43                                                            
CONECT   45    6   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   94                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   47                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
   11.6452   -0.0313   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4704    0.0879   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -1.3100   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -1.3364    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -0.5154   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915   -0.5734    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3663    0.2504    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.2700    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -0.3862    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.0208    0.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    1.7533   -0.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    2.8926   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    3.4419    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    2.5214    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.0774    1.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6821    0.6856    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    0.2440   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959    0.8229    1.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    0.4698    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5625   -0.5858    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.8525    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.9096    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -3.8836    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -3.1190   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1284   -4.3366   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -5.5850   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -5.6777   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -4.7134   -0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -3.4215   -1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192   -2.7020   -1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2621   -3.2517   -2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -1.2796   -1.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5131   -0.5682   -2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199   -0.6251   -0.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.4989   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.3703   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.9162   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9526    2.1688    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0946    3.5558    1.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4407    4.5199    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    4.1071    1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    2.4063   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    1.7026   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    2.3895   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -1.9784    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -2.5201    1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.7467   -0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8130    0.9726   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368   -0.6966   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5053   -0.3970   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    0.5339   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.7277   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738   -1.9153   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321   -1.7302   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4225   -2.3695    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   -0.8635    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    0.5360   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.8467   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -0.1681    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    1.2787   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.2205   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    3.4589   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    4.4208    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    3.7310    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    2.7551    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    2.6864    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.4372    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.1820    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.0474   -0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.7281    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.3174    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -2.3182   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -4.0574   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -4.4272   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -5.7974   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -6.4375   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577   -6.6517   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125   -1.3167   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435    0.0523   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -1.2166   -2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.1847   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.2765    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.4543   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7323    1.4858    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    1.8884    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088    3.5234    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775    3.9619   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    5.0040   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852    5.3399    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    3.3522    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    4.4906    2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    5.0175    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    3.4455    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -2.3852   -0.8222 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
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 37 42  1  0
 42 43  1  0
 43 44  2  0
  6 45  1  0
 45 46  2  0
 45 47  1  0
 15 10  1  0
 43 19  1  0
 29 24  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  1
  7 60  1  0
  7 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  1
 18 68  1  0
 19 69  1  6
 20 70  1  0
 20 71  1  0
 24 72  1  6
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 32 78  1  1
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 37 83  1  6
 38 84  1  0
 38 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 47 94  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[2-(6-{[(4ar,8S,11R,14S)-9,12-dihydroxy-14-methyl-11-(2-methylpropyl)-5,15-dioxo-3H,4H,4ah,5H,7H,8H,11H,14H,15H-pyridazino[3,2-c]1-oxa-4,7,10-triazacyclotridecan-8-yl]-C-hydroxycarbonimidoyl}-1,4,5,6-tetrahydropyridazin-1-yl)-2-oxoethyl]heptanoate	Generator

Chemical Formula

C₃₁H₄₇N₇O₉

Average Mass

661.7570 Da

Monoisotopic Mass

661.34353 Da

IUPAC Name

(2S)-2-{2-[(6S)-6-{[(4aR,8S,11R,14S)-14-methyl-11-(2-methylpropyl)-5,9,12,15-tetraoxo-3H,4H,4aH,5H,7H,8H,9H,10H,11H,12H,13H,14H,15H-pyridazino[3,2-c]1-oxa-4,7,10-triazacyclotridecan-8-yl]carbamoyl}-1,4,5,6-tetrahydropyridazin-1-yl]-2-oxoethyl}heptanoic acid

Traditional Name

(2S)-2-{2-[(6S)-6-{[(4aR,8S,11R,14S)-14-methyl-11-(2-methylpropyl)-5,9,12,15-tetraoxo-3H,4H,4aH,7H,8H,10H,11H,13H,14H-pyridazino[3,2-c]1-oxa-4,7,10-triazacyclotridecan-8-yl]carbamoyl}-5,6-dihydro-4H-pyridazin-1-yl]-2-oxoethyl}heptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(CC(=O)N1N=CCCC1C(=O)N[C@H]1COC(=O)[C@H]2CCC=NN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(O)=O

InChI Identifier

InChI=1S/C31H47N7O9/c1-5-6-7-10-20(30(44)45)16-25(39)37-23(11-8-13-32-37)28(42)36-22-17-47-31(46)24-12-9-14-33-38(24)29(43)19(4)34-26(40)21(15-18(2)3)35-27(22)41/h13-14,18-24H,5-12,15-17H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,44,45)/t19-,20?,21+,22-,23?,24+/m0/s1

InChI Key

WLIXOWBUZPVUIB-CNIKCXRFSA-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	16619323
Streptomyces lydicus	LOTUS Database	35616633

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	1.15	ALOGPS
logP	-0.0047	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	1.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	216.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.37 m³·mol⁻¹	ChemAxon
Polarizability	69.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA005762

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9774738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11599980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lydiamycin C (NP0006286)

MOL for NP0006286 (Lydiamycin C)

3D MOL for NP0006286 (Lydiamycin C)

3D SDF for NP0006286 (Lydiamycin C)

3D-SDF for NP0006286 (Lydiamycin C)

PDB for NP0006286 (Lydiamycin C)

3D PDB for NP0006286 (Lydiamycin C)

SMILES for NP0006286 (Lydiamycin C)

INCHI for NP0006286 (Lydiamycin C)

Structure for NP0006286 (Lydiamycin C)

3D Structure for NP0006286 (Lydiamycin C)