NP-MRD: Showing NP-Card for Benzoxazomycin (NP0003540)

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Record Information

Version

2.0

Created at

2020-12-09 00:45:52 UTC

Updated at

2021-07-15 16:46:41 UTC

NP-MRD ID

NP0003540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benzoxazomycin

Provided By

NPAtlas

Description

Benzoxazomycin is found in Streptomyces and Streptomyces sp. MJ672-m3. Benzoxazomycin was first documented in 2000 (PMID: 11099221).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 94 98  0  0  0  0            999 V2000
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   -6.2927    4.3818   -0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1726    3.4572    1.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7988    2.1853    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    1.7959    3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.4488    1.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    0.0879    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3420   -2.0405    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4633    1.1802    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012117103D          

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M  END
> <DATABASE_ID>
NP0003540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C3O[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C(=C([H])/C([H])([H])C2([H])[H])C([H])([H])[H])[C@]2([H])N(C(=O)C([H])([H])[C@@]2([H])OC([H])([H])[H])C3=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O8/c1-21-12-11-15-25-18-26(39)19-27-34(25)45-29(32-30(44-4)20-31(40)38(27)32)17-10-6-9-16-28(22(2)33(21)41)46-36(43)23(3)37-35(42)24-13-7-5-8-14-24/h6,9-10,12,17-19,22-24,28-30,32-33,39,41H,5,7-8,11,13-16,20H2,1-4H3,(H,37,42)/b9-6-,17-10-,21-12-/t22-,23+,28+,29-,30-,32+,33+/m1/s1

> <INCHI_KEY>
QOCVCLXEQORBEY-MJWXGTLJSA-N

> <FORMULA>
C36H48N2O8

> <MOLECULAR_WEIGHT>
636.786

> <EXACT_MASS>
636.341066514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.18455775541533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,6R,7S,8S,10Z,12Z,14R,15R,16R)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0^{15,19}.0^{20,24}]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl (2S)-2-(cyclohexylformamido)propanoate

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.5636843549999995

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.731804975044323

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.72111552218296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0450204514025963

> <JCHEM_POLAR_SURFACE_AREA>
134.63

> <JCHEM_REFRACTIVITY>
175.3137

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6R,7S,8S,10Z,12Z,14R,15R,16R)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0^{15,19}.0^{20,24}]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl (2S)-2-(cyclohexylformamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -7.0102    4.3051   -1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927    4.3818   -0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170    3.2155    0.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1726    3.4572    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7988    2.1853    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    1.7959    3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.4488    1.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    0.0879    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.7090    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -2.0405    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381   -2.8623    3.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -2.5161    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -1.7105    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -0.3978    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    0.6289   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    1.8602   -0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1485    1.5680    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    0.5443   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.3402   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.0538   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.2202   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -0.1483   -1.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1646   -0.0327   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.1566   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -0.3819    0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.0273   -0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9459   -1.0234   -2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -0.2040    0.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.8092    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    1.9067    0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.6164    1.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8048    1.8412    2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    1.7848    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    0.7319    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670   -0.4897    2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -0.5815    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.2251   -2.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2710   -1.5885   -3.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.4902   -1.7879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9317   -3.2973   -1.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -2.5847   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -2.4748    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.7750   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -3.0942   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -2.4619   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825    2.4978    0.7597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0964    4.1815   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6967    3.3960   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8847    5.2352   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1839    2.5001   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650    4.3392    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2758    3.4391    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9411   -0.2899    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -3.2798    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -3.5893    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    2.5464   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.1800    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.1343    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -0.4570   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    1.5091   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    1.7983   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    1.8251   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -0.3409   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    0.9772   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -1.0380   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -2.0387   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.6805   -3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -1.1019    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933    0.3613    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    2.7835    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1053    1.8053    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334    2.7453    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    1.4962    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    1.1802    2.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975    0.3958    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7446   -1.4136    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859   -0.4527    3.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -1.4907    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -0.7147    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.7590   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.7956   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -1.6457   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -2.5502   -3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -3.0569   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -2.7789   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -1.5929    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -3.3581    1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -2.5745    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -2.6898    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -4.2022   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -2.8305   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -3.2375   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -1.7381   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    3.1296    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 22 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 16 46  1  0
 46  3  1  0
 46  7  1  0
 14  8  1  0
 36 31  1  0
 45 13  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  6
  4 51  1  0
  4 52  1  0
  9 53  1  0
 11 54  1  0
 12 55  1  0
 16 56  1  6
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  1
 26 64  1  6
 27 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 31 69  1  1
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  6
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  6
 40 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  1
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      -7.010   4.305  -1.557  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.293   4.382  -0.347  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.517   3.216   0.331  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.173   3.457   1.702  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.799   2.185   2.413  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.189   1.796   3.538  0.00  0.00           O+0
HETATM    7  N   UNK     0      -5.899   1.449   1.594  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.539   0.088   1.425  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.637  -0.709   2.538  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.342  -2.041   2.382  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.438  -2.862   3.514  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.972  -2.516   1.155  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.867  -1.710   0.005  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.155  -0.398   0.161  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.137   0.629  -0.773  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.515   1.860  -0.336  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.148   1.568   0.269  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.432   0.544  -0.176  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.202   0.340  -1.579  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.331   1.054  -2.279  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.094   1.220  -1.811  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.751  -0.148  -1.538  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.165  -0.033  -1.733  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.090  -0.157  -0.718  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.652  -0.382   0.436  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.566  -0.027  -0.984  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.946  -1.023  -2.056  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.341  -0.204   0.200  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.190   0.809   0.682  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.270   1.907   0.051  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.993   0.616   1.915  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.805   1.841   2.201  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.115   1.785   1.425  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.973   0.732   2.092  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.167  -0.490   2.483  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.892  -0.582   1.670  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.178  -1.225  -2.374  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.271  -1.589  -3.416  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.256  -2.490  -1.788  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.932  -3.297  -1.677  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.909  -2.585  -0.510  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.065  -2.475   0.751  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.201  -2.775  -0.267  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.169  -3.094  -1.295  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.522  -2.462  -1.198  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.282   2.498   0.760  0.00  0.00           C+0
HETATM   47  H   UNK     0      -8.096   4.181  -1.385  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.697   3.396  -2.131  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.885   5.235  -2.149  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.184   2.500  -0.195  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.765   4.339   2.196  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.276   3.439   1.626  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.941  -0.290   3.507  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.363  -3.280   3.645  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.759  -3.589   1.120  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.376   2.546  -1.188  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.747   2.180   1.066  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.062  -0.134   0.632  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.716  -0.457  -2.162  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.684   1.509  -3.206  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.599   1.798  -2.569  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.077   1.825  -0.867  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.606  -0.341  -0.470  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.700   0.977  -1.437  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.068  -1.038  -2.088  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.594  -2.039  -1.841  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.631  -0.681  -3.062  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.279  -1.102   0.723  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.293   0.361   2.722  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.280   2.784   2.027  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.105   1.805   3.280  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.633   2.745   1.516  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.925   1.496   0.362  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.463   1.180   2.994  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.797   0.396   1.423  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.745  -1.414   2.265  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.886  -0.453   3.556  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.351  -1.491   1.994  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.128  -0.715   0.593  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.596  -0.759  -3.056  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.338  -0.796  -4.193  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.263  -1.646  -2.955  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.963  -2.550  -3.862  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.820  -3.057  -2.575  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.692  -2.779  -1.373  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.328  -1.593   1.349  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.301  -3.358   1.417  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.011  -2.575   0.530  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.578  -2.690   0.769  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.342  -4.202  -1.405  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.728  -2.830  -2.310  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.304  -3.237  -1.447  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.631  -1.738  -2.059  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.644   3.130   1.392  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   46   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   46                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   54                                                       
CONECT   12   10   13   55                                                  
CONECT   13   12   14   45                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   46   56                                             
CONECT   17   16   18   57                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   59                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22   61   62                                             
CONECT   22   21   23   37   63                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   64                                             
CONECT   27   26   65   66   67                                             
CONECT   28   26   29   68                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36   69                                             
CONECT   32   31   33   70   71                                             
CONECT   33   32   34   72   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   34   36   76   77                                             
CONECT   36   35   31   78   79                                             
CONECT   37   22   38   39   80                                             
CONECT   38   37   81   82   83                                             
CONECT   39   37   40   41   84                                             
CONECT   40   39   85                                                       
CONECT   41   39   42   43                                                  
CONECT   42   41   86   87   88                                             
CONECT   43   41   44   89                                                  
CONECT   44   43   45   90   91                                             
CONECT   45   44   13   92   93                                             
CONECT   46   16    3    7   94                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
   -7.0102    4.3051   -1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2927    4.3818   -0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170    3.2155    0.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1726    3.4572    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7988    2.1853    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    1.7959    3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8991    1.4488    1.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    0.0879    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.7090    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -2.0405    2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381   -2.8623    3.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -2.5161    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -1.7105    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -0.3978    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    0.6289   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    1.8602   -0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1485    1.5680    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    0.5443   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.3402   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.0538   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    1.2202   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -0.1483   -1.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1646   -0.0327   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902   -0.1566   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -0.3819    0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.0273   -0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9459   -1.0234   -2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -0.2040    0.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.8092    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9934    0.6164    1.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8048    1.8412    2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    1.7848    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1778   -1.2251   -2.3736 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0651   -2.4748    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.7750   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -3.0942   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -2.4619   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825    2.4978    0.7597 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 39 84  1  6
 40 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈N₂O₈

Average Mass

636.7860 Da

Monoisotopic Mass

636.34107 Da

IUPAC Name

(4Z,6R,7S,8S,10Z,12Z,14R,15R,16R)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0^{15,19}.0^{20,24}]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl (2S)-2-(cyclohexylformamido)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(=O)N2C1C1OC3=C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\1)OC(=O)C(C)NC(=O)C1CCCCC1)C=C(O)C=C23

InChI Identifier

InChI=1S/C36H48N2O8/c1-21-12-11-15-25-18-26(39)19-27-34(25)45-29(32-30(44-4)20-31(40)38(27)32)17-10-6-9-16-28(22(2)33(21)41)46-36(43)23(3)37-35(42)24-13-7-5-8-14-24/h6,9-10,12,17-19,22-24,28-30,32-33,39,41H,5,7-8,11,13-16,20H2,1-4H3,(H,37,42)/b9-6-,17-10-,21-12-

InChI Key

QOCVCLXEQORBEY-MJWXGTLJSA-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	11099221
Streptomyces sp. MJ672-m3	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.82	ALOGPS
logP	4.56	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.31 m³·mol⁻¹	ChemAxon
Polarizability	70.18 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Hosokawa N, Naganawa H, Hamada M, Iinuma H, Takeuchi T, Tsuchiya KS, Hori M: New triene-ansamycins, thiazinotrienomycins F and G and a diene-ansamycin, benzoxazomycin. J Antibiot (Tokyo). 2000 Sep;53(9):886-94. doi: 10.7164/antibiotics.53.886. [PubMed:11099221 ]

Showing NP-Card for Benzoxazomycin (NP0003540)

MOL for NP0003540 (Benzoxazomycin)

3D MOL for NP0003540 (Benzoxazomycin)

3D SDF for NP0003540 (Benzoxazomycin)

3D-SDF for NP0003540 (Benzoxazomycin)

PDB for NP0003540 (Benzoxazomycin)

3D PDB for NP0003540 (Benzoxazomycin)

SMILES for NP0003540 (Benzoxazomycin)

INCHI for NP0003540 (Benzoxazomycin)

Structure for NP0003540 (Benzoxazomycin)

3D Structure for NP0003540 (Benzoxazomycin)