Np mrd loader

Showing NP-Card for Micropeptin HU989 (NP0008642)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 06:11:11 UTC
Updated at2021-07-15 17:01:00 UTC
NP-MRD IDNP0008642
Secondary Accession NumbersNone
Natural Product Identification
Common NameMicropeptin HU989
Provided ByNPAtlasNPAtlas Logo
DescriptionMicropeptin HU989 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Micropeptin HU989 is found in Microcystis aeruginosa. Based on a literature review very few articles have been published on Micropeptin HU989.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008642 (Micropeptin HU989)


  Mrv1652307012119573D          

131133  0  0  0  0            999 V2000
    1.0939    6.0371   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    4.5688   -2.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4095    4.3036   -1.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9096    5.2541   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.8966   -0.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723    2.7604   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.7667   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    2.0237   -1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.3430   -0.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8655    0.1949    1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2589    0.5354    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    1.8187    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    2.0979    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591    1.1169    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.3513    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036    2.6678    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237   -0.1957    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415   -1.4824   -0.1485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -0.4286    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.6022   -1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -0.2337   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.8773   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -2.2675   -2.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -2.8453   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639   -4.2101   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4602   -4.4828   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -5.3499    0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7775   -6.6686   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.5492    0.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.1972    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -2.4361   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -1.2782    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7526   -2.1333    2.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4220   -3.1055    2.9427 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6040   -2.6064    2.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6813   -3.4169    2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.3990    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -0.3464    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.5575    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -1.1273    0.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1990   -2.5124    1.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3437   -3.2922    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2687   -4.6729    1.6089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3269   -5.5252    1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200   -5.9424   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -5.6252   -1.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -6.7947   -0.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -1.1030   -0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.2734   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.8475   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    1.1773   -1.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8594    2.0055   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    2.6906   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    2.6024   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    3.5225    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5103    4.1348    0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    4.5415    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3499    5.2236    2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    6.3699    2.3833 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.8271    6.5835    3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    7.6509    1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    5.9008    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.7194   -2.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7611    3.1748   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.5294   -1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.8715   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.3395   -2.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    6.2470   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    6.3328   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    6.6262   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    3.9071   -3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    4.4671   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    4.5983   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    6.2034   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    5.5439   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.8414    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    2.8495    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    3.6229    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.1136    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.8183    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.8411    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538    2.6272    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431    3.1226    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986    2.6235    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    3.3370   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    2.9988    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -1.4728    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.1090   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -1.0540   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.5390   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -2.9294    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.2065   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -5.0028   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -3.5348   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -5.0279   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -5.2776    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -5.5073    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -6.5673   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -7.0094   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -7.4391   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.6056    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.5093    3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.7190    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -3.3067    3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -4.0867    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -1.5855    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -3.4809    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.4493    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.6491    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -3.0033    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -2.5161    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -3.4382   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3358   -2.8909    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -4.4554    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -5.0948    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -5.8346   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289   -5.1641   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -7.7076   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4736   -6.4650   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -1.8512   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.3699   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    2.1214    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    2.8888    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    3.7839    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    5.1906    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    3.9865    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    5.7043    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    1.2381   -3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    3.7238   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.1385   -3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    3.6065   -3.2670 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  3  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 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  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  2  0  0  0  0
 59 61  2  0  0  0  0
 59 62  1  0  0  0  0
 51 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66  5  1  0  0  0  0
 19 11  1  0  0  0  0
 35 29  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  2 71  1  0  0  0  0
  2 72  1  0  0  0  0
  3 73  1  6  0  0  0
  4 74  1  0  0  0  0
  4 75  1  0  0  0  0
  4 76  1  0  0  0  0
  5 77  1  1  0  0  0
  6 78  1  0  0  0  0
  9 79  1  1  0  0  0
 10 80  1  0  0  0  0
 10 81  1  0  0  0  0
 12 82  1  0  0  0  0
 13 83  1  0  0  0  0
 16 84  1  0  0  0  0
 16 85  1  0  0  0  0
 16 86  1  0  0  0  0
 19 87  1  0  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 21 90  1  0  0  0  0
 24 91  1  1  0  0  0
 25 92  1  6  0  0  0
 26 93  1  0  0  0  0
 26 94  1  0  0  0  0
 26 95  1  0  0  0  0
 27 96  1  0  0  0  0
 27 97  1  0  0  0  0
 28 98  1  0  0  0  0
 28 99  1  0  0  0  0
 28100  1  0  0  0  0
 32101  1  1  0  0  0
 33102  1  0  0  0  0
 33103  1  0  0  0  0
 34104  1  0  0  0  0
 34105  1  0  0  0  0
 35106  1  1  0  0  0
 36107  1  0  0  0  0
 37108  1  0  0  0  0
 40109  1  1  0  0  0
 41110  1  0  0  0  0
 41111  1  0  0  0  0
 42112  1  0  0  0  0
 42113  1  0  0  0  0
 43114  1  0  0  0  0
 43115  1  0  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  0  0  0  0
 47119  1  0  0  0  0
 48120  1  0  0  0  0
 51121  1  6  0  0  0
 52122  1  0  0  0  0
 55123  1  1  0  0  0
 56124  1  0  0  0  0
 57125  1  0  0  0  0
 57126  1  0  0  0  0
 62127  1  0  0  0  0
 63128  1  6  0  0  0
 64129  1  0  0  0  0
 64130  1  0  0  0  0
 64131  1  0  0  0  0
M  END
Download

3D MOL for NP0008642 (Micropeptin HU989)

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
    1.0939    6.0371   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    4.5688   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    4.3036   -1.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9096    5.2541   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.8966   -0.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723    2.7604   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.7667   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    2.0237   -1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.3430   -0.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8655    0.1949    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    0.5354    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    1.8187    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    2.0979    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591    1.1169    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.3513    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036    2.6678    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237   -0.1957    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415   -1.4824   -0.1485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -0.4286    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.6022   -1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -0.2337   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.8773   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -2.2675   -2.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -2.8453   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639   -4.2101   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4602   -4.4828   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -5.3499    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -6.6686   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.5492    0.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.1972    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -2.4361   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -1.2782    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7526   -2.1333    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -3.1055    2.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -2.6064    2.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6813   -3.4169    2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.3990    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -0.3464    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.5575    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -1.1273    0.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1990   -2.5124    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437   -3.2922    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -4.6729    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -5.5252    1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200   -5.9424   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -5.6252   -1.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -6.7947   -0.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -1.1030   -0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.2734   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.8475   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    1.1773   -1.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8594    2.0055   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    2.6906   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    2.6024   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    3.5225    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5103    4.1348    0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    4.5415    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    5.2236    2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    6.3699    2.3833 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.8271    6.5835    3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    7.6509    1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    5.9008    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.7194   -2.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7611    3.1748   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.5294   -1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.8715   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.3395   -2.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    6.2470   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    6.3328   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    6.6262   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    3.9071   -3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    4.4671   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    4.5983   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    6.2034   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    5.5439   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.8414    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    2.8495    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    3.6229    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.1136    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.8183    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.8411    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538    2.6272    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431    3.1226    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986    2.6235    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    3.3370   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    2.9988    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -1.4728    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.1090   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -1.0540   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.5390   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -2.9294    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.2065   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -5.0028   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -3.5348   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -5.0279   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -5.2776    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -5.5073    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -6.5673   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -7.0094   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -7.4391   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.6056    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.5093    3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.7190    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -3.3067    3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -4.0867    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -1.5855    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -3.4809    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.4493    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.6491    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -3.0033    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -2.5161    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -3.4382   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3358   -2.8909    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -4.4554    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -5.0948    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -5.8346   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289   -5.1641   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -7.7076   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4736   -6.4650   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -1.8512   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.3699   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    2.1214    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    2.8888    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    3.7839    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    5.1906    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    3.9865    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    5.7043    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    1.2381   -3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    3.7238   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.1385   -3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    3.6065   -3.2670 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 45 47  1  0
 40 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  2  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 59 58  1  1
 59 60  2  0
 59 61  2  0
 59 62  1  0
 51 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  2  0
 66  5  1  0
 19 11  1  0
 35 29  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  6
  4 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  1
  6 78  1  0
  9 79  1  1
 10 80  1  0
 10 81  1  0
 12 82  1  0
 13 83  1  0
 16 84  1  0
 16 85  1  0
 16 86  1  0
 19 87  1  0
 21 88  1  0
 21 89  1  0
 21 90  1  0
 24 91  1  1
 25 92  1  6
 26 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 28 99  1  0
 28100  1  0
 32101  1  1
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  1
 36107  1  0
 37108  1  0
 40109  1  1
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 46116  1  0
 46117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 51121  1  6
 52122  1  0
 55123  1  1
 56124  1  0
 57125  1  0
 57126  1  0
 62127  1  0
 63128  1  6
 64129  1  0
 64130  1  0
 64131  1  0
M  END
Download

3D SDF for NP0008642 (Micropeptin HU989)


  Mrv1652307012119573D          

131133  0  0  0  0            999 V2000
    1.0939    6.0371   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    4.5688   -2.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4095    4.3036   -1.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9096    5.2541   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.8966   -0.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723    2.7604   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.7667   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    2.0237   -1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.3430   -0.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8655    0.1949    1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2589    0.5354    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    1.8187    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    2.0979    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591    1.1169    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.3513    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036    2.6678    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237   -0.1957    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415   -1.4824   -0.1485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -0.4286    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.6022   -1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -0.2337   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.8773   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -2.2675   -2.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -2.8453   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639   -4.2101   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4602   -4.4828   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -5.3499    0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7775   -6.6686   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.5492    0.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.1972    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -2.4361   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -1.2782    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7526   -2.1333    2.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4220   -3.1055    2.9427 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6040   -2.6064    2.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6813   -3.4169    2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.3990    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -0.3464    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.5575    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -1.1273    0.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1990   -2.5124    1.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3437   -3.2922    0.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2687   -4.6729    1.6089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3269   -5.5252    1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200   -5.9424   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -5.6252   -1.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -6.7947   -0.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -1.1030   -0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.2734   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.8475   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    1.1773   -1.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8594    2.0055   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    2.6906   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    2.6024   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    3.5225    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5103    4.1348    0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    4.5415    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3499    5.2236    2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    6.3699    2.3833 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.8271    6.5835    3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    7.6509    1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    5.9008    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.7194   -2.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7611    3.1748   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.5294   -1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.8715   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.3395   -2.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    6.2470   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    6.3328   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    6.6262   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    3.9071   -3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    4.4671   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    4.5983   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    6.2034   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    5.5439   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.8414    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    2.8495    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    3.6229    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.1136    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.8183    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.8411    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538    2.6272    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431    3.1226    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986    2.6235    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    3.3370   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    2.9988    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -1.4728    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.1090   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -1.0540   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.5390   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -2.9294    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.2065   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -5.0028   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -3.5348   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -5.0279   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -5.2776    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -5.5073    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -6.5673   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -7.0094   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -7.4391   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.6056    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.5093    3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.7190    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -3.3067    3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -4.0867    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -1.5855    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -3.4809    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.4493    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.6491    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -3.0033    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -2.5161    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -3.4382   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3358   -2.8909    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -4.4554    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -5.0948    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -5.8346   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289   -5.1641   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -7.7076   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4736   -6.4650   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -1.8512   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.3699   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    2.1214    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    2.8888    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    3.7839    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    5.1906    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    3.9865    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    5.7043    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    1.2381   -3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    3.7238   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.1385   -3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    3.6065   -3.2670 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  3  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 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  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  2  0  0  0  0
 59 61  2  0  0  0  0
 59 62  1  0  0  0  0
 51 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66  5  1  0  0  0  0
 19 11  1  0  0  0  0
 35 29  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  2 71  1  0  0  0  0
  2 72  1  0  0  0  0
  3 73  1  6  0  0  0
  4 74  1  0  0  0  0
  4 75  1  0  0  0  0
  4 76  1  0  0  0  0
  5 77  1  1  0  0  0
  6 78  1  0  0  0  0
  9 79  1  1  0  0  0
 10 80  1  0  0  0  0
 10 81  1  0  0  0  0
 12 82  1  0  0  0  0
 13 83  1  0  0  0  0
 16 84  1  0  0  0  0
 16 85  1  0  0  0  0
 16 86  1  0  0  0  0
 19 87  1  0  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 21 90  1  0  0  0  0
 24 91  1  1  0  0  0
 25 92  1  6  0  0  0
 26 93  1  0  0  0  0
 26 94  1  0  0  0  0
 26 95  1  0  0  0  0
 27 96  1  0  0  0  0
 27 97  1  0  0  0  0
 28 98  1  0  0  0  0
 28 99  1  0  0  0  0
 28100  1  0  0  0  0
 32101  1  1  0  0  0
 33102  1  0  0  0  0
 33103  1  0  0  0  0
 34104  1  0  0  0  0
 34105  1  0  0  0  0
 35106  1  1  0  0  0
 36107  1  0  0  0  0
 37108  1  0  0  0  0
 40109  1  1  0  0  0
 41110  1  0  0  0  0
 41111  1  0  0  0  0
 42112  1  0  0  0  0
 42113  1  0  0  0  0
 43114  1  0  0  0  0
 43115  1  0  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  0  0  0  0
 47119  1  0  0  0  0
 48120  1  0  0  0  0
 51121  1  6  0  0  0
 52122  1  0  0  0  0
 55123  1  1  0  0  0
 56124  1  0  0  0  0
 57125  1  0  0  0  0
 57126  1  0  0  0  0
 62127  1  0  0  0  0
 63128  1  6  0  0  0
 64129  1  0  0  0  0
 64130  1  0  0  0  0
 64131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[S](=O)(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H64ClN9O15S/c1-8-20(3)31-40(60)66-22(5)32(49-36(56)28(52)19-65-67(61,62)63)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-29(64-7)24(42)17-23/h12,14,17,20-22,25-28,30-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,61,62,63)/t20-,21-,22+,25-,26-,27-,28+,30+,31-,32-,33-/m0/s1

> <INCHI_KEY>
OMLCFIGVAFGCAB-WNVWBQEDSA-N

> <FORMULA>
C41H64ClN9O15S

> <MOLECULAR_WEIGHT>
990.52

> <EXACT_MASS>
989.3931113

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
99.5984028371044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy]sulfonic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.3345194138956846

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.66779771648106

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8834752213415102

> <JCHEM_PKA_STRONGEST_BASIC>
11.305264911403757

> <JCHEM_POLAR_SURFACE_AREA>
361.01000000000005

> <JCHEM_REFRACTIVITY>
236.56930000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008642 (Micropeptin HU989)

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
    1.0939    6.0371   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    4.5688   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    4.3036   -1.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9096    5.2541   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.8966   -0.7639 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9723    2.7604   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.7667   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    2.0237   -1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.3430   -0.1294 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8655    0.1949    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    0.5354    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    1.8187    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    2.0979    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591    1.1169    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3097    1.3513    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8036    2.6678    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237   -0.1957    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415   -1.4824   -0.1485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -0.4286    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.6022   -1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -0.2337   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.8773   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -2.2675   -2.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -2.8453   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1639   -4.2101   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4602   -4.4828   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -5.3499    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -6.6686   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.5492    0.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.1972    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299   -2.4361   -0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -1.2782    1.7022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7526   -2.1333    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -3.1055    2.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -2.6064    2.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6813   -3.4169    2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -0.3990    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -0.3464    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    0.5575    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -1.1273    0.9231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1990   -2.5124    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437   -3.2922    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -4.6729    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -5.5252    1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4200   -5.9424   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -5.6252   -1.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -6.7947   -0.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -1.1030   -0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.2734   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.8475   -2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    1.1773   -1.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8594    2.0055   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    2.6906   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    2.6024   -1.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425    3.5225    0.8960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5103    4.1348    0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    4.5415    1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    5.2236    2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    6.3699    2.3833 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.8271    6.5835    3.8558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    7.6509    1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    5.9008    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.7194   -2.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7611    3.1748   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.5294   -1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.8715   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.3395   -2.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    6.2470   -3.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    6.3328   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    6.6262   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    3.9071   -3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    4.4671   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    4.5983   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    6.2034   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    5.5439   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.8414    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    2.8495    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    3.6229    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.1136    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094    0.8183    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -0.8411    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538    2.6272    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431    3.1226    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986    2.6235    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856    3.3370   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    2.9988    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -1.4728    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.1090   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -1.0540   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.5390   -2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -2.9294    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.2065   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -5.0028   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -3.5348   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -5.0279   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -5.2776    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805   -5.5073    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -6.5673   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -7.0094   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -7.4391   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902   -0.6056    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.5093    3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.7190    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -3.3067    3.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -4.0867    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041   -1.5855    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -3.4809    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.4493    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.6491    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -3.0033    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -2.5161    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -3.4382   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3358   -2.8909    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -4.4554    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -5.0948    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -5.8346   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8289   -5.1641   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4186   -7.7076   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4736   -6.4650   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -1.8512   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    1.3699   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    2.1214    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2254    2.8888    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    3.7839    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    5.1906    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    3.9865    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    5.7043    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    1.2381   -3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    3.7238   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.1385   -3.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    3.6065   -3.2670 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 45 47  1  0
 40 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  2  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 59 58  1  1
 59 60  2  0
 59 61  2  0
 59 62  1  0
 51 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  2  0
 66  5  1  0
 19 11  1  0
 35 29  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  6
  4 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  1
  6 78  1  0
  9 79  1  1
 10 80  1  0
 10 81  1  0
 12 82  1  0
 13 83  1  0
 16 84  1  0
 16 85  1  0
 16 86  1  0
 19 87  1  0
 21 88  1  0
 21 89  1  0
 21 90  1  0
 24 91  1  1
 25 92  1  6
 26 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 28 99  1  0
 28100  1  0
 32101  1  1
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  1
 36107  1  0
 37108  1  0
 40109  1  1
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 46116  1  0
 46117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 51121  1  6
 52122  1  0
 55123  1  1
 56124  1  0
 57125  1  0
 57126  1  0
 62127  1  0
 63128  1  6
 64129  1  0
 64130  1  0
 64131  1  0
M  END
Download

PDB for NP0008642 (Micropeptin HU989)

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       1.094   6.037  -2.866  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.288   4.569  -2.506  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.410   4.304  -1.307  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.910   5.254  -0.207  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.593   2.897  -0.764  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.972   2.760  -0.371  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.924   1.767  -0.571  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.003   2.024  -1.219  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.914   0.343  -0.129  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.865   0.195   1.034  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.259   0.535   0.812  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.717   1.819   0.960  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.051   2.098   0.774  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.959   1.117   0.437  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.310   1.351   0.240  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.804   2.668   0.389  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.524  -0.196   0.279  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       8.642  -1.482  -0.149  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       6.183  -0.429   0.475  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.131  -0.602  -1.201  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.013  -0.234  -2.293  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.509  -1.877  -1.271  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.061  -2.268  -2.418  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.299  -2.845  -0.166  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.164  -4.210  -0.858  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.460  -4.483  -1.650  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.919  -5.350   0.066  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.778  -6.669  -0.730  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.222  -2.549   0.729  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.115  -2.197   0.580  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.030  -2.436  -0.227  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.583  -1.278   1.702  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.753  -2.133   2.902  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.422  -3.106   2.943  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.604  -2.606   2.181  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.681  -3.417   2.394  0.00  0.00           O+0
HETATM   37  N   UNK     0      -1.629  -0.399   1.321  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.998  -0.346   1.506  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.420   0.558   2.353  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.117  -1.127   0.923  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.199  -2.512   1.460  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.344  -3.292   0.906  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.269  -4.673   1.609  0.00  0.00           C+0
HETATM   44  N   UNK     0      -6.327  -5.525   1.172  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.420  -5.942  -0.036  0.00  0.00           C+0
HETATM   46  N   UNK     0      -5.510  -5.625  -1.081  0.00  0.00           N+0
HETATM   47  N   UNK     0      -7.516  -6.795  -0.394  0.00  0.00           N+0
HETATM   48  N   UNK     0      -4.152  -1.103  -0.521  0.00  0.00           N+0
HETATM   49  C   UNK     0      -3.493  -0.273  -1.439  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.668  -0.848  -2.249  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.578   1.177  -1.656  0.00  0.00           C+0
HETATM   52  N   UNK     0      -3.859   2.006  -0.537  0.00  0.00           N+0
HETATM   53  C   UNK     0      -5.058   2.691  -0.307  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.996   2.602  -1.131  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.242   3.523   0.896  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.510   4.135   0.885  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.145   4.542   1.021  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.350   5.224   2.219  0.00  0.00           O+0
HETATM   59  S   UNK     0      -3.138   6.370   2.383  0.00  0.00           S+0
HETATM   60  O   UNK     0      -2.827   6.583   3.856  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.631   7.651   1.781  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.743   5.901   1.568  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.360   1.719  -2.433  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.761   3.175  -2.697  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.207   1.529  -1.753  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.073   1.871  -1.682  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.963   1.339  -2.401  0.00  0.00           O+0
HETATM   68  H   UNK     0       1.373   6.247  -3.908  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.024   6.333  -2.687  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.704   6.626  -2.152  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.050   3.907  -3.355  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.348   4.467  -2.190  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.603   4.598  -1.520  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.333   6.203  -0.267  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.964   5.544  -0.401  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.741   4.841   0.800  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.011   2.849   0.172  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.299   3.623   0.181  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.908   0.114   0.362  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.409   0.818   1.865  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.829  -0.841   1.458  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.054   2.627   1.226  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.443   3.123   0.888  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.899   2.624   0.193  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.286   3.337  -0.340  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.579   2.999   1.423  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.862  -1.473   0.345  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.001   0.109  -2.010  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.177  -1.054  -3.031  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.457   0.539  -2.904  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.283  -2.929   0.359  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.357  -4.207  -1.619  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.179  -5.003  -0.959  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.951  -3.535  -1.920  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.252  -5.028  -2.568  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.013  -5.278   0.681  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.781  -5.507   0.784  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.021  -6.567  -1.514  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.763  -7.009  -1.094  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.418  -7.439  -0.014  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.290  -0.606   2.007  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.673  -1.509   3.835  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.651  -2.719   3.003  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.731  -3.307   3.997  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.118  -4.087   2.530  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.904  -1.585   2.530  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.833  -3.481   3.351  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.226   0.449   0.761  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.103  -0.649   1.240  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.220  -3.003   1.263  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.321  -2.516   2.566  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.382  -3.438  -0.170  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.336  -2.891   1.221  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.404  -4.455   2.686  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.264  -5.095   1.473  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.489  -5.835  -1.016  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.829  -5.164  -1.964  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.419  -7.708  -0.872  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.474  -6.465  -0.153  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.797  -1.851  -0.944  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.450   1.370  -2.377  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.080   2.121   0.163  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.225   2.889   1.828  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.091   3.784   1.599  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.182   5.191   0.133  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.185   3.986   1.024  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.047   5.704   2.244  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.470   1.238  -3.437  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.891   3.724  -1.755  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.671   3.139  -3.319  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.912   3.607  -3.267  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71   72                                             
CONECT    3    2    4    5   73                                             
CONECT    4    3   74   75   76                                             
CONECT    5    3    6   66   77                                             
CONECT    6    5    7   78                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20   79                                             
CONECT   10    9   11   80   81                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13   82                                                  
CONECT   13   12   14   83                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   84   85   86                                             
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   87                                                  
CONECT   20    9   21   22                                                  
CONECT   21   20   88   89   90                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29   91                                             
CONECT   25   24   26   27   92                                             
CONECT   26   25   93   94   95                                             
CONECT   27   25   28   96   97                                             
CONECT   28   27   98   99  100                                             
CONECT   29   24   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37  101                                             
CONECT   33   32   34  102  103                                             
CONECT   34   33   35  104  105                                             
CONECT   35   34   36   29  106                                             
CONECT   36   35  107                                                       
CONECT   37   32   38  108                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48  109                                             
CONECT   41   40   42  110  111                                             
CONECT   42   41   43  112  113                                             
CONECT   43   42   44  114  115                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45  116  117                                                  
CONECT   47   45  118  119                                                  
CONECT   48   40   49  120                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   63  121                                             
CONECT   52   51   53  122                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57  123                                             
CONECT   56   55  124                                                       
CONECT   57   55   58  125  126                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59  127                                                       
CONECT   63   51   64   65  128                                             
CONECT   64   63  129  130  131                                             
CONECT   65   63   66                                                       
CONECT   66   65   67    5                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    2                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    5                                                            
CONECT   78    6                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   16                                                            
CONECT   85   16                                                            
CONECT   86   16                                                            
CONECT   87   19                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   21                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   28                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   41                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   47                                                            
CONECT  120   48                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   64                                                            
CONECT  130   64                                                            
CONECT  131   64                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  266    0
END
Download

3D PDB for NP0008642 (Micropeptin HU989)

Download
SMILES for NP0008642 (Micropeptin HU989)
[H]O[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[S](=O)(=O)O[H]
Download
INCHI for NP0008642 (Micropeptin HU989)
InChI=1S/C41H64ClN9O15S/c1-8-20(3)31-40(60)66-22(5)32(49-36(56)28(52)19-65-67(61,62)63)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-29(64-7)24(42)17-23/h12,14,17,20-22,25-28,30-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,61,62,63)/t20-,21-,22+,25-,26-,27-,28+,30+,31-,32-,33-/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidic acidGenerator
Chemical FormulaC41H64ClN9O15S
Average Mass990.5200 Da
Monoisotopic Mass989.39311 Da
IUPAC Name[(2R)-2-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy]sulfonic acid
Traditional Name(2R)-2-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC(Cl)=C(OC)C=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(O)(=O)=O)[C@@H](C)OC1=O)C2=O
InChI Identifier
InChI=1S/C41H64ClN9O15S/c1-8-20(3)31-40(60)66-22(5)32(49-36(56)28(52)19-65-67(61,62)63)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-29(64-7)24(42)17-23/h12,14,17,20-22,25-28,30-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,61,62,63)/t20-,21-,22+,25-,26-,27-,28+,30+,31-,32-,33-/m0/s1
InChI KeyOMLCFIGVAFGCAB-WNVWBQEDSA-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
Microcystis aeruginosaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassDepsipeptides  
Direct ParentCyclic depsipeptides  
Alternative Parents
Substituents
  • Cyclic depsipeptide
    • 

  • Macrolide lactam
    • 

  • Alpha-amino acid ester
    • 

  • Macrolactam
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Chlorobenzene
    • 

  • Delta-lactam
    • 

  • Halobenzene
    • 

  • Piperidinone
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Sulfuric acid ester
    • 

  • Piperidine
    • 

  • Alkyl sulfate
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Tertiary carboxylic acid amide
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Guanidine
    • 

  • Lactam
    • 

  • Lactone
    • 

  • Carboximidamide
    • 

  • Alkanolamine
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.37ALOGPS
logP-1.3ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)11.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area361.01 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity236.57 m³·mol⁻¹ChemAxon
Polarizability99.6 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA007580  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24657502  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44254975  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References