NP-MRD: Showing NP-Card for Oxalomycin B (NP0023700)

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Record Information

Version

2.0

Created at

2021-01-06 08:45:23 UTC

Updated at

2021-07-15 17:42:27 UTC

NP-MRD ID

NP0023700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxalomycin B

Provided By

NPAtlas

Description

Oxalomycin B is found in Streptomyces. Based on a literature review very few articles have been published on (4E,6E,8E)-3-hydroxy-N-[(2E,4E)-6-hydroxy-9-{8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]Octan-8-yl}-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108203D          

 96 98  0  0  0  0            999 V2000
   -6.4657    2.8898   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.9894   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    1.2590   -0.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3195    1.5154   -0.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7732    2.8571   -0.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3944    3.9638   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    3.2734    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8302    3.2980    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.3365    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.4898    2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.6332    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.2294    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.1465    4.8900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6670   -1.1083    4.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.4792    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.8437    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.4297    2.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2343   -2.3324    3.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    0.0221    2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -1.8913    1.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9849   -3.2146    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -2.0269    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -3.0014    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.2120   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -1.2537   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.4697   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -0.5408   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136    0.2238   -3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0758    0.1146   -3.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8835    1.3420   -3.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0047    2.4064   -4.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    3.2903   -4.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1991    2.7393   -2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    1.5872   -2.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -0.2236   -0.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8802   -0.8052    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.7584    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4864   -0.3881   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293   -2.2273   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625   -3.2124    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -2.2911   -1.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -3.4852   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -0.9529   -1.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5839   -0.4582   -2.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3362   -0.5890   -3.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.9987   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.2954   -2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0763    2.3677    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2281    3.2930   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    3.7088   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    1.5618    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    1.3180   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.7526   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    2.8012   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    4.6999   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    3.6319   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    4.5860   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    4.2704    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    3.4109    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    2.3584    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    1.4454    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.7159    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.2160    4.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.9083    5.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -2.1592    4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.8085    5.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -2.0818    4.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -3.3755    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -2.2296    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.5823    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.5556    3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.1298    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.3225    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -3.6863    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -3.8317    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -3.5318    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937   -2.5334    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -0.4621   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -1.9824   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    0.2732   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.2904   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543    0.9764   -3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969   -0.7114   -3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0254   -0.1990   -5.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    2.5571   -5.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8798    3.1925   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.4146    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -0.7135    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    0.1689    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996    0.1275   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0881   -1.3254   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -3.2464   -3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -4.2289   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -3.9726   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -1.1695   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    0.5494   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  3 35  1  0  0  0  0
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 34 30  1  0  0  0  0
 43 35  1  0  0  0  0
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  1 48  1  0  0  0  0
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  3 51  1  1  0  0  0
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  5 54  1  6  0  0  0
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M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
   -6.4657    2.8898   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.9894   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    1.2590   -0.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3195    1.5154   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    2.8571   -0.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3944    3.9638   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    3.2734    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8302    3.2980    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.3365    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.4898    2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.6332    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.2294    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.1465    4.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -1.1083    4.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.4792    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.8437    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.4297    2.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8950    0.0221    2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -1.8913    1.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.9253   -0.9529   -1.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3362   -0.5890   -3.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.9987   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.2954   -2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0763    2.3677    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108203D          

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 20 73  1  6  0  0  0
 21 74  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  0  0  0  0
 33 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  1  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C1=C([H])N=C([H])O1)\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]1(O[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]11C(=O)OC1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N3O9/c1-23(15-11-8-9-12-16-26-20-36-22-47-26)29(40)33(4,5)31(42)37-18-14-10-13-17-27(39)24(2)19-28(45-7)35(44)25(3)30(41)38(6)34(35)21-46-32(34)43/h8-15,17,20,22,24-25,27-29,39-40,44H,16,18-19,21H2,1-7H3,(H,37,42)/b11-8+,12-9+,14-10+,17-13+,23-15+/t24-,25+,27+,28-,29-,34-,35+/m1/s1

> <INCHI_KEY>
ZZNSFVQRQDZGGX-XRDXNDOHSA-N

> <FORMULA>
C35H49N3O9

> <MOLECULAR_WEIGHT>
655.789

> <EXACT_MASS>
655.34688017

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.01339351831355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4E,6E,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9R)-6-hydroxy-9-[(4S,7R,8R)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
1.6117057123333305

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.856623179185348

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.388098510013627

> <JCHEM_PKA_STRONGEST_BASIC>
0.40710198361695554

> <JCHEM_POLAR_SURFACE_AREA>
171.66

> <JCHEM_REFRACTIVITY>
180.44910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4E,6E,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9R)-6-hydroxy-9-[(4S,7R,8R)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
   -6.4657    2.8898   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.9894   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    1.2590   -0.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3195    1.5154   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    2.8571   -0.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3944    3.9638   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    3.2734    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8302    3.2980    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.3365    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.4898    2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.6332    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.2294    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.1465    4.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -1.1083    4.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.4792    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.8437    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.4297    2.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2343   -2.3324    3.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    0.0221    2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -1.8913    1.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9849   -3.2146    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -2.0269    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -3.0014    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.2120   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -1.2537   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.4697   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -0.5408   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136    0.2238   -3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0758    0.1146   -3.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8835    1.3420   -3.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0047    2.4064   -4.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    3.2903   -4.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1991    2.7393   -2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    1.5872   -2.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -0.2236   -0.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8802   -0.8052    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.7584    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4864   -0.3881   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293   -2.2273   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625   -3.2124    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -2.2911   -1.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -3.4852   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -0.9529   -1.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5839   -0.4582   -2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -0.5890   -3.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.9987   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.2954   -2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0763    2.3677    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2281    3.2930   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    3.7088   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    1.5618    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    1.3180   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.7526   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    2.8012   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    4.6999   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    3.6319   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    4.5860   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    4.2704    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    3.4109    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    2.3584    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    1.4454    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.7159    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.2160    4.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.9083    5.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -2.1592    4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.8085    5.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -2.0818    4.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -3.3755    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -2.2296    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.5823    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.5556    3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.1298    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.3225    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -3.6863    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -3.8317    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -3.5318    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937   -2.5334    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -0.4621   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -1.9824   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    0.2732   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.2904   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543    0.9764   -3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969   -0.7114   -3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0254   -0.1990   -5.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    2.5571   -5.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8798    3.1925   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.4146    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -0.7135    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    0.1689    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996    0.1275   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0881   -1.3254   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -3.2464   -3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -4.2289   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -3.9726   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -1.1695   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    0.5494   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  1
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
  3 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 34 30  1  0
 43 35  1  0
 43 46  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  1
  4 52  1  0
  4 53  1  0
  5 54  1  6
  6 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  6
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  6
 21 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 33 86  1  0
 36 87  1  0
 37 88  1  1
 38 89  1  0
 38 90  1  0
 38 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.466   2.890  -0.581  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.657   1.989  -1.217  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.780   1.259  -0.490  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.320   1.515  -0.769  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.773   2.857  -0.545  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.394   3.964  -1.350  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.647   3.273   0.903  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.830   3.298   1.588  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.753   2.337   1.657  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.185   1.490   2.572  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.217   0.633   3.233  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.591  -0.229   4.162  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.689  -1.147   4.890  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.667  -1.108   4.463  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.041  -1.479   3.132  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.129  -1.844   2.353  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.480  -1.430   2.701  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.234  -2.332   3.622  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.895   0.022   2.854  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.527  -1.891   1.284  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.985  -3.215   1.309  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.903  -2.027   0.725  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.905  -3.001   1.214  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.243  -1.212  -0.255  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.556  -1.254  -0.877  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.947  -0.470  -1.844  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.273  -0.541  -2.447  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.714   0.224  -3.411  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.076   0.115  -3.995  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.883   1.342  -3.819  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.005   2.406  -4.673  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.843   3.290  -4.100  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.199   2.739  -2.930  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.624   1.587  -2.776  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.949  -0.224  -0.483  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.880  -0.805   0.296  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.149  -0.758   0.251  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.486  -0.388  -0.223  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.929  -2.227  -0.076  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.162  -3.212   0.667  0.00  0.00           O+0
HETATM   41  N   UNK     0      -5.405  -2.291  -1.391  0.00  0.00           N+0
HETATM   42  C   UNK     0      -5.366  -3.485  -2.211  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.925  -0.953  -1.748  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.584  -0.458  -2.951  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.336  -0.589  -3.626  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.638  -0.999  -2.502  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.450  -1.295  -2.186  0.00  0.00           O+0
HETATM   48  H   UNK     0      -7.076   2.368   0.177  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.228   3.293  -1.308  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.961   3.709  -0.045  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.988   1.562   0.599  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.216   1.318  -1.883  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.725   0.753  -0.276  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.697   2.801  -0.904  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.855   4.700  -0.633  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.102   3.632  -2.120  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.625   4.586  -1.894  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.175   4.270   0.984  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.703   3.411   2.563  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.702   2.358   1.439  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.250   1.445   2.812  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.177   0.716   2.969  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.676  -0.216   4.367  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.686  -0.908   5.996  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.144  -2.159   4.839  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.461  -0.809   5.094  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.026  -2.082   4.709  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.879  -3.376   3.522  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.346  -2.230   3.549  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.718   0.582   1.889  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.292   0.556   3.615  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.984   0.130   3.043  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.894  -1.323   0.608  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.135  -3.686   0.470  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.472  -3.832   1.811  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.295  -3.532   0.290  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.794  -2.533   1.654  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.551  -0.462  -0.649  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.266  -1.982  -0.523  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.265   0.273  -2.226  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.955  -1.290  -2.070  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.054   0.976  -3.804  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.597  -0.711  -3.457  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.025  -0.199  -5.061  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.530   2.557  -5.650  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.880   3.192  -2.200  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.893  -0.415   1.205  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.019  -0.714   1.367  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.105   0.169   0.524  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.500   0.128  -1.211  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.088  -1.325  -0.392  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.599  -3.246  -3.273  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.074  -4.229  -1.804  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.374  -3.973  -2.201  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.323  -1.169  -3.402  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.022   0.549  -3.008  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   35   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    6    7   54                                             
CONECT    6    5   55   56   57                                             
CONECT    7    5    8    9   58                                             
CONECT    8    7   59                                                       
CONECT    9    7   10   60                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   12   62                                                  
CONECT   12   11   13   63                                                  
CONECT   13   12   14   64   65                                             
CONECT   14   13   15   66                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17   67   68   69                                             
CONECT   19   17   70   71   72                                             
CONECT   20   17   21   22   73                                             
CONECT   21   20   74                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   75   76   77                                             
CONECT   24   22   25   78                                                  
CONECT   25   24   26   79                                                  
CONECT   26   25   27   80                                                  
CONECT   27   26   28   81                                                  
CONECT   28   27   29   82                                                  
CONECT   29   28   30   83   84                                             
CONECT   30   29   31   34                                                  
CONECT   31   30   32   85                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   86                                                  
CONECT   34   33   30                                                       
CONECT   35    3   36   37   43                                             
CONECT   36   35   87                                                       
CONECT   37   35   38   39   88                                             
CONECT   38   37   89   90   91                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41   92   93   94                                             
CONECT   43   41   44   35   46                                             
CONECT   44   43   45   95   96                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   43                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  196    0
END

RDKit          3D

96 98  0  0  0  0  0  0  0  0999 V2000
   -6.4657    2.8898   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    1.9894   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799    1.2590   -0.4898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3195    1.5154   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    2.8571   -0.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3944    3.9638   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    3.2734    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8302    3.2980    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    2.3365    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.4898    2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.6332    3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.2294    4.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.1465    4.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -1.1083    4.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.4792    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -1.8437    2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.4297    2.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2343   -2.3324    3.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    0.0221    2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -1.8913    1.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9849   -3.2146    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -2.0269    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051   -3.0014    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -1.2120   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -1.2537   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466   -0.4697   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -0.5408   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7136    0.2238   -3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0758    0.1146   -3.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8835    1.3420   -3.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0047    2.4064   -4.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    3.2903   -4.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1991    2.7393   -2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245    1.5872   -2.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -0.2236   -0.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8802   -0.8052    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -0.7584    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4864   -0.3881   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293   -2.2273   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625   -3.2124    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -2.2911   -1.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656   -3.4852   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -0.9529   -1.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5839   -0.4582   -2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -0.5890   -3.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.9987   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.2954   -2.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0763    2.3677    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2281    3.2930   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610    3.7088   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    1.5618    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    1.3180   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.7526   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    2.8012   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    4.6999   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    3.6319   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    4.5860   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    4.2704    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    3.4109    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    2.3584    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    1.4454    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.7159    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.2160    4.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.9083    5.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -2.1592    4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.8085    5.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -2.0818    4.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791   -3.3755    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -2.2296    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.5823    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    0.5556    3.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.1298    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.3225    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -3.6863    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -3.8317    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -3.5318    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937   -2.5334    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -0.4621   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -1.9824   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    0.2732   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -1.2904   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543    0.9764   -3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969   -0.7114   -3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0254   -0.1990   -5.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    2.5571   -5.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8798    3.1925   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -0.4146    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -0.7135    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    0.1689    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4996    0.1275   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0881   -1.3254   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -3.2464   -3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -4.2289   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -3.9726   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3232   -1.1695   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223    0.5494   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  1
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
  3 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 34 30  1  0
 43 35  1  0
 43 46  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  1
  4 52  1  0
  4 53  1  0
  5 54  1  6
  6 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  6
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  6
 21 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 33 86  1  0
 36 87  1  0
 37 88  1  1
 38 89  1  0
 38 90  1  0
 38 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4E,6E,8E)-3-Hydroxy-N-[(2E,4E)-6-hydroxy-9-{8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl}-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienimidate	Generator

Chemical Formula

C₃₅H₄₉N₃O₉

Average Mass

655.7890 Da

Monoisotopic Mass

655.34688 Da

IUPAC Name

(3R,4E,6E,8E)-3-hydroxy-N-[(2E,4E,6R,7R,9R)-6-hydroxy-9-[(4S,7R,8R)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CC(C)C(O)\C=C\C=C\CNC(=O)C(C)(C)C(O)C(\C)=C\C=C\C=C\CC1=CN=CO1)C1(O)C(C)C(=O)N(C)C11COC1=O

InChI Identifier

InChI=1S/C35H49N3O9/c1-23(15-11-8-9-12-16-26-20-36-22-47-26)29(40)33(4,5)31(42)37-18-14-10-13-17-27(39)24(2)19-28(45-7)35(44)25(3)30(41)38(6)34(35)21-46-32(34)43/h8-15,17,20,22,24-25,27-29,39-40,44H,16,18-19,21H2,1-7H3,(H,37,42)/b11-8+,12-9+,14-10+,17-13+,23-15+

InChI Key

ZZNSFVQRQDZGGX-XRDXNDOHSA-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	9571773

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. LL-31F508	KNApSAcK Database	22123792

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	3.46	ALOGPS
logP	1.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	171.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	180.45 m³·mol⁻¹	ChemAxon
Polarizability	71.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012324

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20143674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14830236

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Oxalomycin B (NP0023700)

MOL for NP0023700 (Oxalomycin B)

3D MOL for NP0023700 (Oxalomycin B)

3D SDF for NP0023700 (Oxalomycin B)

3D-SDF for NP0023700 (Oxalomycin B)

PDB for NP0023700 (Oxalomycin B)

3D PDB for NP0023700 (Oxalomycin B)

SMILES for NP0023700 (Oxalomycin B)

INCHI for NP0023700 (Oxalomycin B)

Structure for NP0023700 (Oxalomycin B)

3D Structure for NP0023700 (Oxalomycin B)