NP-MRD: Showing NP-Card for JBIR-06 (NP0007791)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:34:32 UTC

Updated at

2021-07-15 16:58:33 UTC

NP-MRD ID

NP0007791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-06

Provided By

NPAtlas

Description

JBIR-06 is also known as JBIR 06. JBIR-06 is found in Streptomyces. JBIR-06 was first documented in 2008 (PMID: 18503204). Based on a literature review very few articles have been published on JBIR-06.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

 78 79  0  0  0  0            999 V2000
   -2.4735    5.2872   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    4.3759   -0.8377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7757    2.9229   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9744    2.7170    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.9880   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4657    2.2529   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    1.6844    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    2.3323    1.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.2991    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0127    0.3595    0.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.2186   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.7732   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.2010   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.4138    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    0.4760    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -0.1070   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.7241   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -1.3200   -3.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -1.3570   -3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -0.9016   -2.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -0.7699   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.3898   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.5616    1.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748    0.2219    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.6516    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.0812    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -2.4599   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -2.2085    1.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6208   -3.6384    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.9835    3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -1.1922    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.9002    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -0.4542    0.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9124   -0.9652   -1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3915   -1.1202   -0.8252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8389   -2.0565    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532   -1.5056   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.0167   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.5648   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.0015   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    4.8395   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    6.2889   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    5.4302    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    4.6258   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    4.5122   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    2.7414   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    3.4715    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.7394    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.7173    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.4055   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.2639   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.8247    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.8615    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750    0.9611    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -0.0393   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -1.7666   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527   -1.8563   -4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5893   -3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -1.0257    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.8823    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.5278    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.7694    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -4.3343    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.9431    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.7967    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9177    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.4827    3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.4629    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.5324    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.1963   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.8533   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.0943   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -2.7618    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308   -1.5391    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6996   -2.6759   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.5481   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -1.4712   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -0.7931   -2.9087 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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39  5  1  0  0  0  0
 21 13  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  6  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  6  0  0  0
  9 51  1  6  0  0  0
 10 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  1  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 33 69  1  1  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  1  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
   -2.4735    5.2872   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    4.3759   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.9229   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9744    2.7170    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.9880   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4657    2.2529   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    1.6844    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    2.3323    1.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.2991    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0127    0.3595    0.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.2186   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.7732   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.2010   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.4138    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    0.4760    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -0.1070   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.7241   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -1.3200   -3.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -1.3570   -3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -0.9016   -2.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -0.7699   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.3898   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.5616    1.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748    0.2219    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.6516    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.0812    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -2.4599   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -2.2085    1.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6208   -3.6384    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.9835    3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -1.1922    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.9002    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -0.4542    0.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9124   -0.9652   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -1.1202   -0.8252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8389   -2.0565    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532   -1.5056   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.0167   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.5648   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.0015   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    4.8395   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    6.2889   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    5.4302    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    4.6258   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    4.5122   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    2.7414   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    3.4715    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.7394    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.7173    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.4055   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.2639   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.8247    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.8615    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750    0.9611    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -0.0393   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -1.7666   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527   -1.8563   -4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5893   -3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -1.0257    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.8823    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.5278    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.7694    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -4.3343    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.9431    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.7967    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9177    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.4827    3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.4629    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.5324    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.1963   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.8533   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.0943   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -2.7618    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308   -1.5391    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6996   -2.6759   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.5481   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -1.4712   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -0.7931   -2.9087 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 17 21  2  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39  5  1  0
 21 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  6
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  6
  9 51  1  6
 10 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 22 58  1  0
 23 59  1  1
 24 60  1  0
 24 61  1  0
 24 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  1
 34 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
M  END


  Mrv1652307012119533D          

 78 79  0  0  0  0            999 V2000
   -2.4735    5.2872   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    4.3759   -0.8377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7757    2.9229   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9744    2.7170    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.9880   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4657    2.2529   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    1.6844    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    2.3323    1.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.2991    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0127    0.3595    0.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.2186   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.7732   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.2010   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.4138    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    0.4760    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -0.1070   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.7241   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -1.3200   -3.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -1.3570   -3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -0.9016   -2.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -0.7699   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.3898   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.5616    1.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748    0.2219    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.6516    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.0812    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -2.4599   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -2.2085    1.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6208   -3.6384    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.9835    3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -1.1922    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.9002    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -0.4542    0.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9124   -0.9652   -1.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3915   -1.1202   -0.8252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8389   -2.0565    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532   -1.5056   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.0167   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.5648   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.0015   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    4.8395   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    6.2889   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    5.4302    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    4.6258   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    4.5122   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    2.7414   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    3.4715    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.7394    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.7173    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.4055   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.2639   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.8247    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.8615    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750    0.9611    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -0.0393   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -1.7666   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527   -1.8563   -4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5893   -3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -1.0257    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.8823    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.5278    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.7694    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -4.3343    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.9431    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.7967    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9177    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.4827    3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.4629    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.5324    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.1963   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.8533   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.0943   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -2.7618    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308   -1.5391    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6996   -2.6759   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.5481   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -1.4712   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -0.7931   -2.9087 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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39  5  1  0  0  0  0
 21 13  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  6  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  6  0  0  0
  9 51  1  6  0  0  0
 10 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  1  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 33 69  1  1  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  1  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C(=O)O[C@]([H])(C(=O)C(C(=O)O[C@]1([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N2O10/c1-8-15(4)22-26(36)39-19(12-14(2)3)23(33)28(6,7)27(37)38-16(5)20(25(35)40-22)30-24(34)17-10-9-11-18(21(17)32)29-13-31/h9-11,13-16,19-20,22,32H,8,12H2,1-7H3,(H,29,31)(H,30,34)/t15-,16+,19-,20-,22+/m0/s1

> <INCHI_KEY>
DGUFUEHCXSEKMT-NLXIBCKHSA-N

> <FORMULA>
C28H38N2O10

> <MOLECULAR_WEIGHT>
562.616

> <EXACT_MASS>
562.252645432

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.96117261682614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,6S,7R,12S)-3-[(2S)-butan-2-yl]-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododecan-6-yl]-3-formamido-2-hydroxybenzamide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
4.956204052000001

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.401899992589108

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311736704509

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657121492485378

> <JCHEM_POLAR_SURFACE_AREA>
174.39999999999998

> <JCHEM_REFRACTIVITY>
142.37140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,6S,7R,12S)-3-[(2S)-butan-2-yl]-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododecan-6-yl]-3-formamido-2-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 79  0  0  0  0  0  0  0  0999 V2000
   -2.4735    5.2872   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    4.3759   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.9229   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9744    2.7170    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.9880   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4657    2.2529   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    1.6844    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    2.3323    1.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.2991    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0127    0.3595    0.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.2186   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.7732   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.2010   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.4138    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    0.4760    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -0.1070   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.7241   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -1.3200   -3.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -1.3570   -3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -0.9016   -2.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -0.7699   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.3898   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.5616    1.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748    0.2219    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.6516    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.0812    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -2.4599   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -2.2085    1.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6208   -3.6384    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.9835    3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -1.1922    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.9002    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -0.4542    0.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9124   -0.9652   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -1.1202   -0.8252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8389   -2.0565    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532   -1.5056   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.0167   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.5648   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.0015   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    4.8395   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    6.2889   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    5.4302    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    4.6258   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    4.5122   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    2.7414   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    3.4715    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.7394    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.7173    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.4055   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.2639   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.8247    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.8615    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750    0.9611    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -0.0393   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -1.7666   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527   -1.8563   -4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5893   -3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -1.0257    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.8823    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.5278    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.7694    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -4.3343    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.9431    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.7967    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9177    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.4827    3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.4629    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.5324    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.1963   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.8533   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.0943   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -2.7618    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308   -1.5391    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6996   -2.6759   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.5481   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -1.4712   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -0.7931   -2.9087 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 17 21  2  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39  5  1  0
 21 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  6
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  6
  9 51  1  6
 10 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 22 58  1  0
 23 59  1  1
 24 60  1  0
 24 61  1  0
 24 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  1
 34 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.474   5.287  -0.353  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.391   4.376  -0.838  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.776   2.923  -0.580  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.974   2.717   0.915  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.722   1.988  -1.129  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.466   2.253  -0.457  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.020   1.684   0.644  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.130   2.332   1.745  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.532   0.299   0.652  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.013   0.360   0.537  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.654  -0.219  -0.578  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.933  -0.773  -1.450  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.088  -0.201  -0.758  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.861   0.414   0.217  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.242   0.476   0.127  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.799  -0.107  -0.985  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.083  -0.724  -1.973  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.664  -1.320  -3.114  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.031  -1.357  -3.368  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.966  -0.902  -2.684  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.674  -0.770  -1.850  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.994  -1.390  -2.847  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.133  -0.562   1.804  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.775   0.222   3.069  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.358  -1.652   1.557  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.813  -2.081   1.103  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.907  -2.460  -0.132  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.112  -2.208   1.825  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.621  -3.638   1.773  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.808  -1.984   3.296  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.056  -1.192   1.366  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.941  -0.900   2.148  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.110  -0.454   0.100  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.912  -0.965  -1.024  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.391  -1.120  -0.825  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.839  -2.057   0.231  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.053  -1.506  -2.142  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.852  -0.017  -0.306  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.118   0.565  -1.200  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.625  -0.002  -2.273  0.00  0.00           O+0
HETATM   41  H   UNK     0      -3.469   4.840  -0.598  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.454   6.289  -0.836  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.460   5.430   0.746  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.417   4.626  -0.395  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.291   4.512  -1.935  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.733   2.741  -1.078  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.395   3.471   1.497  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.519   1.739   1.165  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.040   2.717   1.153  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.561   2.406  -2.191  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.205  -0.264  -0.263  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.521   0.825   1.283  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.385   0.862   1.078  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.775   0.961   0.908  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.888  -0.039  -1.025  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.025  -1.767  -3.820  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.353  -1.856  -4.303  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.088  -1.589  -3.068  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.153  -1.026   2.142  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.585   0.882   3.394  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.563  -0.528   3.872  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.151   0.769   2.855  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.823  -4.334   2.155  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.005  -3.943   0.795  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.458  -3.797   2.488  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.841  -0.918   3.577  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.574  -2.483   3.954  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.835  -2.463   3.582  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.638   0.532   0.370  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.854  -0.196  -1.868  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.465  -1.853  -1.539  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.806  -0.094  -0.539  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.052  -2.762   0.542  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.331  -1.539   1.106  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.700  -2.676  -0.189  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.765  -2.548  -2.367  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.137  -1.471  -1.983  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.685  -0.793  -2.909  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4    5   46                                             
CONECT    4    3   47   48   49                                             
CONECT    5    3    6   39   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23   51                                             
CONECT   10    9   11   52                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   56                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19                                                            
CONECT   21   17   22   13                                                  
CONECT   22   21   58                                                       
CONECT   23    9   24   25   59                                             
CONECT   24   23   60   61   62                                             
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28   63   64   65                                             
CONECT   30   28   66   67   68                                             
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38   69                                             
CONECT   34   33   35   70   71                                             
CONECT   35   34   36   37   72                                             
CONECT   36   35   73   74   75                                             
CONECT   37   35   76   77   78                                             
CONECT   38   33   39                                                       
CONECT   39   38   40    5                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

RDKit          3D

78 79  0  0  0  0  0  0  0  0999 V2000
   -2.4735    5.2872   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    4.3759   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    2.9229   -0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9744    2.7170    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.9880   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4657    2.2529   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    1.6844    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    2.3323    1.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.2991    0.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0127    0.3595    0.5371 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.2186   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.7732   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.2010   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.4138    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    0.4760    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -0.1070   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.7241   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -1.3200   -3.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0312   -1.3570   -3.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -0.9016   -2.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -0.7699   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.3898   -2.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.5616    1.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748    0.2219    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.6516    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.0812    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -2.4599   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124   -2.2085    1.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6208   -3.6384    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -1.9835    3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -1.1922    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -0.9002    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -0.4542    0.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9124   -0.9652   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -1.1202   -0.8252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8389   -2.0565    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532   -1.5056   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -0.0167   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.5648   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.0015   -2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    4.8395   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    6.2889   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    5.4302    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    4.6258   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908    4.5122   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    2.7414   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    3.4715    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.7394    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.7173    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    2.4055   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.2639   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.8247    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.8615    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750    0.9611    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -0.0393   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -1.7666   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527   -1.8563   -4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.5893   -3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -1.0257    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.8823    3.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.5278    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.7694    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -4.3343    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -3.9431    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -3.7967    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9177    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.4827    3.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.4629    3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.5324    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -0.1963   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -1.8533   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -0.0943   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -2.7618    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3308   -1.5391    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6996   -2.6759   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -2.5481   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -1.4712   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6846   -0.7931   -2.9087 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 17 21  2  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39  5  1  0
 21 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  6
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  6
  9 51  1  6
 10 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 22 58  1  0
 23 59  1  1
 24 60  1  0
 24 61  1  0
 24 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  1
 34 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
JBIR 06	MeSH
N-[(6S,7R)-3-(Butan-2-yl)-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₂₈H₃₈N₂O₁₀

Average Mass

562.6160 Da

Monoisotopic Mass

562.25265 Da

IUPAC Name

N-[(3R,6S,7R,12S)-3-[(2S)-butan-2-yl]-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododecan-6-yl]-3-formamido-2-hydroxybenzamide

Traditional Name

N-[(3R,6S,7R,12S)-3-[(2S)-butan-2-yl]-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododecan-6-yl]-3-formamido-2-hydroxybenzamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)C(C)(C)C(=O)C(CC(C)C)OC1=O

InChI Identifier

InChI=1S/C28H38N2O10/c1-8-15(4)22-26(36)39-19(12-14(2)3)23(33)28(6,7)27(37)38-16(5)20(25(35)40-22)30-24(34)17-10-9-11-18(21(17)32)29-13-31/h9-11,13-16,19-20,22,32H,8,12H2,1-7H3,(H,29,31)(H,30,34)/t15?,16-,19?,20+,22?/m1/s1

InChI Key

DGUFUEHCXSEKMT-NLXIBCKHSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	18503204

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.72	ALOGPS
logP	4.96	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	174.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.37 m³·mol⁻¹	ChemAxon
Polarizability	57.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009031

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24864461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ueda JY, Nagai A, Izumikawa M, Chijiwa S, Takagi M, Shin-ya K: A novel antimycin-like compound, JBIR-06, from Streptomyces sp. ML55. J Antibiot (Tokyo). 2008 Apr;61(4):241-4. doi: 10.1038/ja.2008.35. [PubMed:18503204 ]

Showing NP-Card for JBIR-06 (NP0007791)

MOL for NP0007791 (JBIR-06)

3D MOL for NP0007791 (JBIR-06)

3D SDF for NP0007791 (JBIR-06)

3D-SDF for NP0007791 (JBIR-06)

PDB for NP0007791 (JBIR-06)

3D PDB for NP0007791 (JBIR-06)

SMILES for NP0007791 (JBIR-06)

INCHI for NP0007791 (JBIR-06)

Structure for NP0007791 (JBIR-06)

3D Structure for NP0007791 (JBIR-06)