Np mrd loader

Showing NP-Card for Fuscachelin A (NP0008019)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 05:38:16 UTC
Updated at2021-07-15 16:59:12 UTC
NP-MRD IDNP0008019
Secondary Accession NumbersNone
Natural Product Identification
Common NameFuscachelin A
Provided ByNPAtlasNPAtlas Logo
Description Fuscachelin A is found in Thermobifida fusca. Based on a literature review very few articles have been published on (2R)-5-carbamimidamido-N-{[({[(3S,9S)-9-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}pentanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008019 (Fuscachelin A)


  Mrv1652307012119533D          

132134  0  0  0  0            999 V2000
  -15.3079   -0.2162    2.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0572    0.3584    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0203    1.7017    3.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9922   -0.3431    2.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7210    0.1500    3.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7814    0.0630    1.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7796   -1.3704    1.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8142   -1.5156    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2640   -0.6870   -0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6025   -0.3852   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5287   -0.8163   -0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0528    0.4533   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1962    0.7684   -3.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6029    1.4280   -4.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9421    1.7601   -4.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7923    1.4531   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1640    1.8068   -3.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4013    0.7923   -2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3484    0.5551   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110   -1.2012    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809   -0.1929    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653   -2.0338    1.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734   -1.8822    2.4841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5175   -1.8335    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6777    2.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -1.9215    0.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.8403    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2624   -0.5257    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    0.3026    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.2494    0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    1.0064    0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7794    1.2307    1.9310 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3981    0.6231    2.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5029    0.1066    1.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8009    0.7188    1.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0281    2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.9370    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.6949    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    2.3835   -0.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8414    1.2616   -0.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.2126   -2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.1727   -2.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.1323   -2.9898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3580   -0.9526   -2.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.5380   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    0.4133   -2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.1223   -0.9861 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9178   -0.5788   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    0.0497   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    1.2448   -1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3477   -0.8978   -1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7279   -1.0580   -2.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8334   -2.0105   -3.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1415   -1.7156   -2.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7577   -0.4676   -2.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8983   -0.1350   -2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    1.0721   -2.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4837   -1.0008   -1.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -0.2052   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6473   -0.5726    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -1.4948    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6706    0.0262    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124    0.9924    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.5643    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6922    1.1614    2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8907    0.2208    3.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879   -0.1665    4.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674   -0.3527    2.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -1.2898    3.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    3.0190    0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5714    2.3266   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    1.4423   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.8252   -1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1135    0.0026    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4259   -0.7954    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2565    2.3490    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7966    2.0030    3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2193   -0.5033    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7397    1.1733    3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7760    0.3034    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0431    0.8089    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -1.8422    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2434   -1.9639    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9428   -2.5955   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5300   -0.2516   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1410    0.5078   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9040    1.6588   -5.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2355    2.2799   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8433    1.6075   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4644    0.1577   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   -2.9221    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -2.7233    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9658    3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806   -2.0360   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -1.9838   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -2.6910    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.9737   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.7322    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.0918    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    2.3645    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.1748    3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    1.3239    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -1.0047    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.0781    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.7948    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    3.1486   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.3089   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.0119   -3.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.5852   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -1.7247   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -2.2368   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -1.0006    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    0.6855   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0696   -1.8190   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -1.3800   -3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257   -0.0340   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722   -3.0315   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -2.1011   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8817   -2.5268   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -1.7334   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6075    1.1106   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0153    1.8880   -3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441   -1.9334   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691   -0.7327   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351    0.5220   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3665    1.2928   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1986    2.3243    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4961    1.6163    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4667   -0.8610    5.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511   -1.8347    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    3.2448    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    4.0698   -0.4284 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
  2  4  2  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 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  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  3  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 68 69  1  0  0  0  0
 39 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 18 12  1  0  0  0  0
 72 31  1  0  0  0  0
 68 62  1  0  0  0  0
  1 74  1  0  0  0  0
  1 75  1  0  0  0  0
  3 76  1  0  0  0  0
  3 77  1  0  0  0  0
  5 78  1  0  0  0  0
  5 79  1  0  0  0  0
  6 80  1  0  0  0  0
  6 81  1  0  0  0  0
  7 82  1  0  0  0  0
  7 83  1  0  0  0  0
  8 84  1  6  0  0  0
  9 85  1  0  0  0  0
 13 86  1  0  0  0  0
 14 87  1  0  0  0  0
 15 88  1  0  0  0  0
 17 89  1  0  0  0  0
 19 90  1  0  0  0  0
 22 91  1  0  0  0  0
 23 92  1  0  0  0  0
 23 93  1  0  0  0  0
 26 94  1  0  0  0  0
 27 95  1  0  0  0  0
 27 96  1  0  0  0  0
 30 97  1  0  0  0  0
 31 98  1  1  0  0  0
 32 99  1  0  0  0  0
 32100  1  0  0  0  0
 33101  1  0  0  0  0
 33102  1  0  0  0  0
 34103  1  0  0  0  0
 34104  1  0  0  0  0
 36105  1  0  0  0  0
 39106  1  6  0  0  0
 40107  1  0  0  0  0
 43108  1  0  0  0  0
 43109  1  0  0  0  0
 44110  1  0  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 48113  1  0  0  0  0
 51114  1  1  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 54119  1  0  0  0  0
 54120  1  0  0  0  0
 57121  1  0  0  0  0
 57122  1  0  0  0  0
 58123  1  0  0  0  0
 58124  1  0  0  0  0
 59125  1  0  0  0  0
 63126  1  0  0  0  0
 64127  1  0  0  0  0
 65128  1  0  0  0  0
 67129  1  0  0  0  0
 69130  1  0  0  0  0
 70131  1  0  0  0  0
 70132  1  0  0  0  0
M  END
Download

3D MOL for NP0008019 (Fuscachelin A)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
  -15.3079   -0.2162    2.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0572    0.3584    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0203    1.7017    3.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9922   -0.3431    2.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7210    0.1500    3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7814    0.0630    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796   -1.3704    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8142   -1.5156    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2640   -0.6870   -0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6025   -0.3852   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5287   -0.8163   -0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0528    0.4533   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1962    0.7684   -3.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6029    1.4280   -4.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9421    1.7601   -4.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7923    1.4531   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1640    1.8068   -3.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4013    0.7923   -2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3484    0.5551   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110   -1.2012    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809   -0.1929    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653   -2.0338    1.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734   -1.8822    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -1.8335    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6777    2.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -1.9215    0.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.8403    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.5257    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    0.3026    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.2494    0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    1.0064    0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7794    1.2307    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.6231    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    0.1066    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.7188    1.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0281    2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.9370    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.6949    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    2.3835   -0.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8414    1.2616   -0.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.2126   -2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.1727   -2.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.1323   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.9526   -2.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.5380   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    0.4133   -2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.1223   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -0.5788   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    0.0497   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    1.2448   -1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3477   -0.8978   -1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7279   -1.0580   -2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8334   -2.0105   -3.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1415   -1.7156   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7577   -0.4676   -2.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8983   -0.1350   -2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    1.0721   -2.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4837   -1.0008   -1.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -0.2052   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6473   -0.5726    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -1.4948    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6706    0.0262    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124    0.9924    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.5643    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6922    1.1614    2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8907    0.2208    3.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879   -0.1665    4.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674   -0.3527    2.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -1.2898    3.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    3.0190    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    2.3266   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    1.4423   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.8252   -1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1135    0.0026    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4259   -0.7954    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2565    2.3490    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7966    2.0030    3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2193   -0.5033    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7397    1.1733    3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7760    0.3034    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0431    0.8089    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -1.8422    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2434   -1.9639    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9428   -2.5955   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5300   -0.2516   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1410    0.5078   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9040    1.6588   -5.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2355    2.2799   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8433    1.6075   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4644    0.1577   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   -2.9221    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -2.7233    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9658    3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806   -2.0360   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -1.9838   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -2.6910    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.9737   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.7322    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.0918    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    2.3645    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.1748    3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    1.3239    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -1.0047    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.0781    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.7948    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    3.1486   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.3089   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.0119   -3.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.5852   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -1.7247   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -2.2368   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -1.0006    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    0.6855   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0696   -1.8190   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -1.3800   -3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257   -0.0340   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722   -3.0315   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -2.1011   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8817   -2.5268   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -1.7334   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6075    1.1106   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0153    1.8880   -3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441   -1.9334   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691   -0.7327   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351    0.5220   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3665    1.2928   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1986    2.3243    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4961    1.6163    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4667   -0.8610    5.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511   -1.8347    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    3.2448    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    4.0698   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 56 58  1  0
 51 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 68 69  1  0
 39 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 18 12  1  0
 72 31  1  0
 68 62  1  0
  1 74  1  0
  1 75  1  0
  3 76  1  0
  3 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  0
  7 83  1  0
  8 84  1  6
  9 85  1  0
 13 86  1  0
 14 87  1  0
 15 88  1  0
 17 89  1  0
 19 90  1  0
 22 91  1  0
 23 92  1  0
 23 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 30 97  1  0
 31 98  1  1
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 36105  1  0
 39106  1  6
 40107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 47111  1  0
 47112  1  0
 48113  1  0
 51114  1  1
 52115  1  0
 52116  1  0
 53117  1  0
 53118  1  0
 54119  1  0
 54120  1  0
 57121  1  0
 57122  1  0
 58123  1  0
 58124  1  0
 59125  1  0
 63126  1  0
 64127  1  0
 65128  1  0
 67129  1  0
 69130  1  0
 70131  1  0
 70132  1  0
M  END
Download

3D SDF for NP0008019 (Fuscachelin A)


  Mrv1652307012119533D          

132134  0  0  0  0            999 V2000
  -15.3079   -0.2162    2.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0572    0.3584    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0203    1.7017    3.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9922   -0.3431    2.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7210    0.1500    3.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7814    0.0630    1.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7796   -1.3704    1.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8142   -1.5156    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2640   -0.6870   -0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6025   -0.3852   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5287   -0.8163   -0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0528    0.4533   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1962    0.7684   -3.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6029    1.4280   -4.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9421    1.7601   -4.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7923    1.4531   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1640    1.8068   -3.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4013    0.7923   -2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3484    0.5551   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110   -1.2012    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809   -0.1929    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653   -2.0338    1.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734   -1.8822    2.4841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5175   -1.8335    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6777    2.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -1.9215    0.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.8403    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2624   -0.5257    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    0.3026    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.2494    0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    1.0064    0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7794    1.2307    1.9310 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3981    0.6231    2.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5029    0.1066    1.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8009    0.7188    1.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0281    2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.9370    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.6949    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    2.3835   -0.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8414    1.2616   -0.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.2126   -2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.1727   -2.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.1323   -2.9898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3580   -0.9526   -2.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.5380   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    0.4133   -2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.1223   -0.9861 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9178   -0.5788   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    0.0497   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    1.2448   -1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3477   -0.8978   -1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7279   -1.0580   -2.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8334   -2.0105   -3.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1415   -1.7156   -2.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7577   -0.4676   -2.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8983   -0.1350   -2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    1.0721   -2.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4837   -1.0008   -1.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -0.2052   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6473   -0.5726    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -1.4948    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6706    0.0262    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124    0.9924    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.5643    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6922    1.1614    2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8907    0.2208    3.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879   -0.1665    4.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674   -0.3527    2.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -1.2898    3.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    3.0190    0.0150 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5714    2.3266   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    1.4423   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.8252   -1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1135    0.0026    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4259   -0.7954    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2565    2.3490    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7966    2.0030    3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2193   -0.5033    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7397    1.1733    3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7760    0.3034    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0431    0.8089    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -1.8422    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2434   -1.9639    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9428   -2.5955   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5300   -0.2516   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1410    0.5078   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9040    1.6588   -5.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2355    2.2799   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8433    1.6075   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4644    0.1577   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   -2.9221    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -2.7233    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9658    3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806   -2.0360   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -1.9838   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -2.6910    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.9737   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.7322    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.0918    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    2.3645    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.1748    3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    1.3239    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -1.0047    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.0781    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.7948    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    3.1486   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.3089   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.0119   -3.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.5852   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -1.7247   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -2.2368   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -1.0006    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    0.6855   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0696   -1.8190   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -1.3800   -3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257   -0.0340   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722   -3.0315   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -2.1011   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8817   -2.5268   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -1.7334   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6075    1.1106   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0153    1.8880   -3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441   -1.9334   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691   -0.7327   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351    0.5220   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3665    1.2928   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1986    2.3243    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4961    1.6163    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4667   -0.8610    5.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511   -1.8347    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    3.2448    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    4.0698   -0.4284 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
  2  4  2  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 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  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  3  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 51 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 68 69  1  0  0  0  0
 39 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 18 12  1  0  0  0  0
 72 31  1  0  0  0  0
 68 62  1  0  0  0  0
  1 74  1  0  0  0  0
  1 75  1  0  0  0  0
  3 76  1  0  0  0  0
  3 77  1  0  0  0  0
  5 78  1  0  0  0  0
  5 79  1  0  0  0  0
  6 80  1  0  0  0  0
  6 81  1  0  0  0  0
  7 82  1  0  0  0  0
  7 83  1  0  0  0  0
  8 84  1  6  0  0  0
  9 85  1  0  0  0  0
 13 86  1  0  0  0  0
 14 87  1  0  0  0  0
 15 88  1  0  0  0  0
 17 89  1  0  0  0  0
 19 90  1  0  0  0  0
 22 91  1  0  0  0  0
 23 92  1  0  0  0  0
 23 93  1  0  0  0  0
 26 94  1  0  0  0  0
 27 95  1  0  0  0  0
 27 96  1  0  0  0  0
 30 97  1  0  0  0  0
 31 98  1  1  0  0  0
 32 99  1  0  0  0  0
 32100  1  0  0  0  0
 33101  1  0  0  0  0
 33102  1  0  0  0  0
 34103  1  0  0  0  0
 34104  1  0  0  0  0
 36105  1  0  0  0  0
 39106  1  6  0  0  0
 40107  1  0  0  0  0
 43108  1  0  0  0  0
 43109  1  0  0  0  0
 44110  1  0  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 48113  1  0  0  0  0
 51114  1  1  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 54119  1  0  0  0  0
 54120  1  0  0  0  0
 57121  1  0  0  0  0
 57122  1  0  0  0  0
 58123  1  0  0  0  0
 58124  1  0  0  0  0
 59125  1  0  0  0  0
 63126  1  0  0  0  0
 64127  1  0  0  0  0
 65128  1  0  0  0  0
 67129  1  0  0  0  0
 69130  1  0  0  0  0
 70131  1  0  0  0  0
 70132  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H59N15O16/c43-41(44)47-13-3-8-23(55-35(66)21-6-1-11-27(58)33(21)64)37(68)51-16-29(60)49-18-31(62)53-25-10-5-15-57(72)39(70)26(20-73-40(25)71)54-32(63)19-50-30(61)17-52-38(69)24(9-4-14-48-42(45)46)56-36(67)22-7-2-12-28(59)34(22)65/h1-2,6-7,11-12,23-26,58-59,64-65,72H,3-5,8-10,13-20H2,(H,49,60)(H,50,61)(H,51,68)(H,52,69)(H,53,62)(H,54,63)(H,55,66)(H,56,67)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
JCLPEMGCTLBLJE-XPGKHFPBSA-N

> <FORMULA>
C42H59N15O16

> <MOLECULAR_WEIGHT>
1030.023

> <EXACT_MASS>
1029.42642088

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
102.31629355791922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-[(diaminomethylidene)amino]-N-{[({[(3S)-9-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]carbamoyl}methyl)carbamoyl]methyl}-2-[(2,3-dihydroxyphenyl)formamido]pentanamide

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-7.481227684910911

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.269539773652376

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.793064583688186

> <JCHEM_PKA_STRONGEST_BASIC>
11.03051938053546

> <JCHEM_POLAR_SURFACE_AREA>
509.3599999999999

> <JCHEM_REFRACTIVITY>
250.5490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(diaminomethylidene)amino]-N-{[({[(3S)-9-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]carbamoyl}methyl)carbamoyl]methyl}-2-[(2,3-dihydroxyphenyl)formamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008019 (Fuscachelin A)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
  -15.3079   -0.2162    2.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0572    0.3584    2.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0203    1.7017    3.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9922   -0.3431    2.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7210    0.1500    3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7814    0.0630    1.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796   -1.3704    1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8142   -1.5156    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2640   -0.6870   -0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6025   -0.3852   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5287   -0.8163   -0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0528    0.4533   -2.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1962    0.7684   -3.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6029    1.4280   -4.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9421    1.7601   -4.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7923    1.4531   -3.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1640    1.8068   -3.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4013    0.7923   -2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3484    0.5551   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110   -1.2012    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8809   -0.1929    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9653   -2.0338    1.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734   -1.8822    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5175   -1.8335    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -1.6777    2.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -1.9215    0.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -1.8403    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.5257    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    0.3026    0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.2494    0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    1.0064    0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7794    1.2307    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.6231    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    0.1066    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.7188    1.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0281    2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.9370    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.6949    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    2.3835   -0.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8414    1.2616   -0.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    1.2126   -2.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.1727   -2.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.1323   -2.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.9526   -2.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.5380   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    0.4133   -2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.1223   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -0.5788   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    0.0497   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    1.2448   -1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3477   -0.8978   -1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7279   -1.0580   -2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8334   -2.0105   -3.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1415   -1.7156   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7577   -0.4676   -2.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8983   -0.1350   -2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    1.0721   -2.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4837   -1.0008   -1.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -0.2052   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6473   -0.5726    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669   -1.4948    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6706    0.0262    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124    0.9924    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    1.5643    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6922    1.1614    2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8907    0.2208    3.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879   -0.1665    4.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674   -0.3527    2.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -1.2898    3.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    3.0190    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    2.3266   -0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    1.4423   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.8252   -1.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1135    0.0026    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4259   -0.7954    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2565    2.3490    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7966    2.0030    3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2193   -0.5033    3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7397    1.1733    3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7760    0.3034    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0431    0.8089    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -1.8422    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2434   -1.9639    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9428   -2.5955   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5300   -0.2516   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1410    0.5078   -3.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9040    1.6588   -5.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2355    2.2799   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8433    1.6075   -3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4644    0.1577   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   -2.9221    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7049   -2.7233    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9658    3.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806   -2.0360   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -1.9838   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640   -2.6910    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.9737   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.7322    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    1.0918    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    2.3645    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.1748    3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    1.3239    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -1.0047    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.0781    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.7948    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    3.1486   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.3089   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.0119   -3.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.5852   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -1.7247   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -2.2368   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -1.0006    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    0.6855   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0696   -1.8190   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   -1.3800   -3.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257   -0.0340   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4722   -3.0315   -2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192   -2.1011   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8817   -2.5268   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -1.7334   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6075    1.1106   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0153    1.8880   -3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441   -1.9334   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691   -0.7327   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351    0.5220   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3665    1.2928   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1986    2.3243    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4961    1.6163    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4667   -0.8610    5.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511   -1.8347    3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    3.2448    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    4.0698   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 56 58  1  0
 51 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 66 68  2  0
 68 69  1  0
 39 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 18 12  1  0
 72 31  1  0
 68 62  1  0
  1 74  1  0
  1 75  1  0
  3 76  1  0
  3 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  6 81  1  0
  7 82  1  0
  7 83  1  0
  8 84  1  6
  9 85  1  0
 13 86  1  0
 14 87  1  0
 15 88  1  0
 17 89  1  0
 19 90  1  0
 22 91  1  0
 23 92  1  0
 23 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 30 97  1  0
 31 98  1  1
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 36105  1  0
 39106  1  6
 40107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 47111  1  0
 47112  1  0
 48113  1  0
 51114  1  1
 52115  1  0
 52116  1  0
 53117  1  0
 53118  1  0
 54119  1  0
 54120  1  0
 57121  1  0
 57122  1  0
 58123  1  0
 58124  1  0
 59125  1  0
 63126  1  0
 64127  1  0
 65128  1  0
 67129  1  0
 69130  1  0
 70131  1  0
 70132  1  0
M  END
Download

PDB for NP0008019 (Fuscachelin A)

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  N   UNK     0     -15.308  -0.216   2.279  0.00  0.00           N+0
HETATM    2  C   UNK     0     -14.057   0.358   2.690  0.00  0.00           C+0
HETATM    3  N   UNK     0     -14.020   1.702   3.128  0.00  0.00           N+0
HETATM    4  N   UNK     0     -12.992  -0.343   2.646  0.00  0.00           N+0
HETATM    5  C   UNK     0     -11.721   0.150   3.037  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.781   0.063   1.810  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.780  -1.370   1.412  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.814  -1.516   0.173  0.00  0.00           C+0
HETATM    9  N   UNK     0     -10.264  -0.687  -0.891  0.00  0.00           N+0
HETATM   10  C   UNK     0     -11.602  -0.385  -1.166  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.529  -0.816  -0.432  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.053   0.453  -2.310  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.196   0.768  -3.314  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.603   1.428  -4.481  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.942   1.760  -4.584  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.792   1.453  -3.596  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.164   1.807  -3.723  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.401   0.792  -2.421  0.00  0.00           C+0
HETATM   19  O   UNK     0     -14.348   0.555  -1.516  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.511  -1.201   0.748  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.881  -0.193   0.371  0.00  0.00           O+0
HETATM   22  N   UNK     0      -7.965  -2.034   1.749  0.00  0.00           N+0
HETATM   23  C   UNK     0      -6.773  -1.882   2.484  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.518  -1.833   1.785  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.462  -1.678   2.574  0.00  0.00           O+0
HETATM   26  N   UNK     0      -5.234  -1.922   0.409  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.820  -1.840   0.028  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.262  -0.526   0.422  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.087   0.303   0.907  0.00  0.00           O+0
HETATM   30  N   UNK     0      -1.891  -0.249   0.252  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.234   1.006   0.573  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.779   1.231   1.931  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.398   0.623   2.547  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.503   0.107   1.714  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.801   0.719   1.920  0.00  0.00           N+0
HETATM   36  O   UNK     0       3.642   0.028   2.753  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.256   1.937   1.345  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.012   2.695   1.956  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.852   2.384  -0.034  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.841   1.262  -0.909  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.419   1.213  -2.244  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.954   2.173  -2.866  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.522  -0.132  -2.990  0.00  0.00           C+0
HETATM   44  N   UNK     0       3.358  -0.953  -2.045  0.00  0.00           N+0
HETATM   45  C   UNK     0       4.687  -0.538  -1.940  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.104   0.413  -2.693  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.691  -1.122  -0.986  0.00  0.00           C+0
HETATM   48  N   UNK     0       6.918  -0.579  -1.158  0.00  0.00           N+0
HETATM   49  C   UNK     0       8.134   0.050  -1.329  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.445   1.245  -1.403  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.348  -0.898  -1.444  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.728  -1.058  -2.861  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.833  -2.010  -3.137  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.142  -1.716  -2.519  0.00  0.00           C+0
HETATM   55  N   UNK     0      12.758  -0.468  -2.915  0.00  0.00           N+0
HETATM   56  C   UNK     0      13.898  -0.135  -2.364  0.00  0.00           C+0
HETATM   57  N   UNK     0      14.558   1.072  -2.702  0.00  0.00           N+0
HETATM   58  N   UNK     0      14.484  -1.001  -1.408  0.00  0.00           N+0
HETATM   59  N   UNK     0      10.410  -0.205  -0.690  0.00  0.00           N+0
HETATM   60  C   UNK     0      10.647  -0.573   0.665  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.867  -1.495   1.096  0.00  0.00           O+0
HETATM   62  C   UNK     0      11.671   0.026   1.481  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.512   0.992   0.933  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.516   1.564   1.660  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.692   1.161   2.980  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.891   0.221   3.546  0.00  0.00           C+0
HETATM   67  O   UNK     0      13.088  -0.167   4.861  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.867  -0.353   2.784  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.099  -1.290   3.424  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.472   3.019   0.015  0.00  0.00           C+0
HETATM   71  O   UNK     0       0.571   2.327  -0.691  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.412   1.442  -0.575  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.738   0.825  -1.681  0.00  0.00           O+0
HETATM   74  H   UNK     0     -16.113   0.003   2.897  0.00  0.00           H+0
HETATM   75  H   UNK     0     -15.426  -0.795   1.443  0.00  0.00           H+0
HETATM   76  H   UNK     0     -13.257   2.349   2.822  0.00  0.00           H+0
HETATM   77  H   UNK     0     -14.797   2.003   3.768  0.00  0.00           H+0
HETATM   78  H   UNK     0     -11.219  -0.503   3.809  0.00  0.00           H+0
HETATM   79  H   UNK     0     -11.740   1.173   3.442  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.776   0.303   2.267  0.00  0.00           H+0
HETATM   81  H   UNK     0     -11.043   0.809   1.056  0.00  0.00           H+0
HETATM   82  H   UNK     0     -11.734  -1.842   1.255  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.243  -1.964   2.213  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.943  -2.595  -0.084  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.530  -0.252  -1.547  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.141   0.508  -3.240  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.904   1.659  -5.261  0.00  0.00           H+0
HETATM   88  H   UNK     0     -13.236   2.280  -5.507  0.00  0.00           H+0
HETATM   89  H   UNK     0     -15.843   1.607  -3.003  0.00  0.00           H+0
HETATM   90  H   UNK     0     -14.464   0.158  -0.642  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.585  -2.922   1.942  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.705  -2.723   3.276  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.837  -0.966   3.188  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.981  -2.036  -0.284  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.737  -1.984  -1.087  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.264  -2.691   0.489  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.243  -0.974  -0.133  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.137   1.732   0.483  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.715   1.092   2.588  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.668   2.365   2.046  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.004  -0.175   3.259  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.889   1.324   3.300  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.596  -1.005   1.957  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.306   0.078   0.632  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.249  -0.795   3.097  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.524   3.149  -0.407  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.202   0.309  -0.508  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.103   0.012  -3.882  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.567  -0.585  -3.133  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.930  -1.725  -1.555  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.610  -2.237  -1.159  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.277  -1.001   0.055  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.367   0.686  -0.990  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.070  -1.819  -0.962  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.831  -1.380  -3.483  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.026  -0.034  -3.227  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.472  -3.031  -2.798  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.919  -2.101  -4.266  0.00  0.00           H+0
HETATM  119  H   UNK     0      12.882  -2.527  -2.742  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.059  -1.733  -1.402  0.00  0.00           H+0
HETATM  121  H   UNK     0      15.607   1.111  -2.604  0.00  0.00           H+0
HETATM  122  H   UNK     0      14.015   1.888  -3.032  0.00  0.00           H+0
HETATM  123  H   UNK     0      14.044  -1.933  -1.181  0.00  0.00           H+0
HETATM  124  H   UNK     0      15.369  -0.733  -0.921  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.935   0.522  -1.151  0.00  0.00           H+0
HETATM  126  H   UNK     0      12.367   1.293  -0.083  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.199   2.324   1.276  0.00  0.00           H+0
HETATM  128  H   UNK     0      14.496   1.616   3.569  0.00  0.00           H+0
HETATM  129  H   UNK     0      12.467  -0.861   5.257  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.351  -1.835   3.171  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.290   3.245   1.082  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.603   4.070  -0.428  0.00  0.00           H+0
CONECT    1    2   74   75                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   76   77                                                  
CONECT    4    2    5                                                       
CONECT    5    4    6   78   79                                             
CONECT    6    5    7   80   81                                             
CONECT    7    6    8   82   83                                             
CONECT    8    7    9   20   84                                             
CONECT    9    8   10   85                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   86                                                  
CONECT   14   13   15   87                                                  
CONECT   15   14   16   88                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   89                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   90                                                       
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   91                                                  
CONECT   23   22   24   92   93                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   94                                                  
CONECT   27   26   28   95   96                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   97                                                  
CONECT   31   30   32   72   98                                             
CONECT   32   31   33   99  100                                             
CONECT   33   32   34  101  102                                             
CONECT   34   33   35  103  104                                             
CONECT   35   34   36   37                                                  
CONECT   36   35  105                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   70  106                                             
CONECT   40   39   41  107                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  108  109                                             
CONECT   44   43   45  110                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  111  112                                             
CONECT   48   47   49  113                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   59  114                                             
CONECT   52   51   53  115  116                                             
CONECT   53   52   54  117  118                                             
CONECT   54   53   55  119  120                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56  121  122                                                  
CONECT   58   56  123  124                                                  
CONECT   59   51   60  125                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   68                                                  
CONECT   63   62   64  126                                                  
CONECT   64   63   65  127                                                  
CONECT   65   64   66  128                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66  129                                                       
CONECT   68   66   69   62                                                  
CONECT   69   68  130                                                       
CONECT   70   39   71  131  132                                             
CONECT   71   70   72                                                       
CONECT   72   71   73   31                                                  
CONECT   73   72                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    3                                                            
CONECT   77    3                                                            
CONECT   78    5                                                            
CONECT   79    5                                                            
CONECT   80    6                                                            
CONECT   81    6                                                            
CONECT   82    7                                                            
CONECT   83    7                                                            
CONECT   84    8                                                            
CONECT   85    9                                                            
CONECT   86   13                                                            
CONECT   87   14                                                            
CONECT   88   15                                                            
CONECT   89   17                                                            
CONECT   90   19                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   36                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   63                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
CONECT  129   67                                                            
CONECT  130   69                                                            
CONECT  131   70                                                            
CONECT  132   70                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  268    0
END
Download

3D PDB for NP0008019 (Fuscachelin A)

Download
SMILES for NP0008019 (Fuscachelin A)
[H]ON1C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H]
Download
INCHI for NP0008019 (Fuscachelin A)
InChI=1S/C42H59N15O16/c43-41(44)47-13-3-8-23(55-35(66)21-6-1-11-27(58)33(21)64)37(68)51-16-29(60)49-18-31(62)53-25-10-5-15-57(72)39(70)26(20-73-40(25)71)54-32(63)19-50-30(61)17-52-38(69)24(9-4-14-48-42(45)46)56-36(67)22-7-2-12-28(59)34(22)65/h1-2,6-7,11-12,23-26,58-59,64-65,72H,3-5,8-10,13-20H2,(H,49,60)(H,50,61)(H,51,68)(H,52,69)(H,53,62)(H,54,63)(H,55,66)(H,56,67)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-5-Carbamimidamido-N-{[({[(3S,9S)-9-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}pentanimidateGenerator
Chemical FormulaC42H59N15O16
Average Mass1030.0230 Da
Monoisotopic Mass1029.42642 Da
IUPAC Name(2R)-5-[(diaminomethylidene)amino]-N-{[({[(3S)-9-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]carbamoyl}methyl)carbamoyl]methyl}-2-[(2,3-dihydroxyphenyl)formamido]pentanamide
Traditional Name(2R)-5-[(diaminomethylidene)amino]-N-{[({[(3S)-9-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-5-hydroxy-4,10-dioxo-1,5-oxazecan-3-yl]carbamoyl}methyl)carbamoyl]methyl}-2-[(2,3-dihydroxyphenyl)formamido]pentanamide
CAS Registry NumberNot Available
SMILES
NC(N)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)NCC(=O)NCC(=O)N[C@H]1CCCN(O)C(=O)[C@H](COC1=O)NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=C(O)C(O)=CC=C1
InChI Identifier
InChI=1S/C42H59N15O16/c43-41(44)47-13-3-8-23(55-35(66)21-6-1-11-27(58)33(21)64)37(68)51-16-29(60)49-18-31(62)53-25-10-5-15-57(72)39(70)26(20-73-40(25)71)54-32(63)19-50-30(61)17-52-38(69)24(9-4-14-48-42(45)46)56-36(67)22-7-2-12-28(59)34(22)65/h1-2,6-7,11-12,23-26,58-59,64-65,72H,3-5,8-10,13-20H2,(H,49,60)(H,50,61)(H,51,68)(H,52,69)(H,53,62)(H,54,63)(H,55,66)(H,56,67)(H4,43,44,47)(H4,45,46,48)/t23-,24-,25+,26+/m1/s1
InChI KeyJCLPEMGCTLBLJE-XPGKHFPBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Thermobifida fuscaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.76ALOGPS
logP-7.5ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.79ChemAxon
pKa (Strongest Basic)11.03ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area509.36 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity250.55 m³·mol⁻¹ChemAxon
Polarizability102.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020353  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442847  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60166555  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References