NP-MRD: Showing NP-Card for 5-Deoxybutirosamine (NP0021799)

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Record Information

Version

2.0

Created at

2021-01-06 07:03:49 UTC

Updated at

2021-07-15 17:37:19 UTC

NP-MRD ID

NP0021799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Deoxybutirosamine

Provided By

NPAtlas

Description

(2S)-4-amino-N-(5-amino-4-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl)-2-hydroxybutanimidic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 5-Deoxybutirosamine is found in Bacillus circulans. 5-Deoxybutirosamine was first documented in 1976 (PMID: 60328). Based on a literature review very few articles have been published on (2S)-4-amino-N-(5-amino-4-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl)-2-hydroxybutanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

 61 62  0  0  0  0            999 V2000
    8.1760    1.9761    1.2601 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.3335    0.9332    1.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8965    1.1227    1.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8353    1.1219   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5789    2.1212   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    1.2987   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    2.2803   -1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    0.4085   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.5744   -0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946    0.9738    0.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1710    1.0886    0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2987    1.8241   -0.7124 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6736   -0.3288    0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6221   -0.3149   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -0.6565   -0.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7729    0.3459   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    0.1831    0.4692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0438    0.8763   -0.2424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2097    0.2281   -1.5140 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2363   -1.2431    0.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7915   -1.6959    1.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -2.2034   -0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6979   -3.4731    0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -1.9010   -0.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -1.6696   -2.2282 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4169   -1.2830   -0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3742   -0.6147   -0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3070   -1.5455   -1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5809    1.6773    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -0.0696    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.9375    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    0.3146    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1347    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    0.1049   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.8918   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.3758    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    1.4670   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    1.9402    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.1818    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.6438    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    2.8400   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    1.4237   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -0.6113    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -0.8475    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.7660    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4014   -2.3236   -0.8455 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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 27  9  1  0  0  0  0
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 27 60  1  6  0  0  0
 28 61  1  0  0  0  0
M  END

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
    8.1760    1.9761    1.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335    0.9332    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    1.1227    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353    1.1219   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5789    2.1212   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    1.2987   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    2.2803   -1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    0.4085   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.5744   -0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1710    1.0886    0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6736   -0.3288    0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242105183D          

 61 62  0  0  0  0            999 V2000
    8.1760    1.9761    1.2601 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.3335    0.9332    1.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8965    1.1227    1.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8353    1.1219   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1044    2.2803   -1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0224    0.5744   -0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946    0.9738    0.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1710    1.0886    0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7915   -1.6959    1.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -2.2034   -0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6979   -3.4731    0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -1.9010   -0.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -1.6696   -2.2282 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4169   -1.2830   -0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3742   -0.6147   -0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3070   -1.5455   -1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    2.8969    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809    1.6773    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -0.0696    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.9375    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    0.3146    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1347    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    0.1049   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.8918   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.3758    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    1.4670   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    1.9402    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.1818    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.6438    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    2.8400   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    1.4237   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -0.6113    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -0.8475    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.7660    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    1.9405   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451    0.8922    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1659   -0.1663   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449    0.7589   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566   -1.3227    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -0.9644    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -2.2284   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -4.1428   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.7156   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -1.4607   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.8578   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -1.7155    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -2.1372   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.3349   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -2.3236   -0.8455 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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27  9  1  0  0  0  0
 24 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  6  0  0  0
  5 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  6  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  1  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  1  0  0  0
 15 45  1  1  0  0  0
 17 46  1  1  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  1  0  0  0
 21 52  1  0  0  0  0
 22 53  1  6  0  0  0
 23 54  1  0  0  0  0
 24 55  1  6  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  6  0  0  0
 28 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)N([H])[C@]1([H])C([H])([H])[C@@]([H])(N([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])N([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])[H])C([H])([H])[C@]1([H])O[H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H33N5O7/c17-2-1-8(22)15(26)21-7-3-6(19)10(4-9(7)23)27-16-12(20)14(25)13(24)11(5-18)28-16/h6-14,16,22-25H,1-5,17-20H2,(H,21,26)/t6-,7-,8+,9+,10+,11+,12-,13+,14-,16+/m1/s1

> <INCHI_KEY>
WMUNKZAZIGVJSP-GGXAXPRJSA-N

> <FORMULA>
C16H33N5O7

> <MOLECULAR_WEIGHT>
407.468

> <EXACT_MASS>
407.237998423

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.788216848269926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-amino-N-[(1R,2S,4S,5R)-5-amino-4-{[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanamide

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-6.123252347333333

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
13.237437096698365

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.629039842750114

> <JCHEM_PKA_STRONGEST_BASIC>
9.771193249697369

> <JCHEM_POLAR_SURFACE_AREA>
232.55999999999997

> <JCHEM_REFRACTIVITY>
96.33060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-amino-N-[(1R,2S,4S,5R)-5-amino-4-{[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
    8.1760    1.9761    1.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335    0.9332    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    1.1227    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353    1.1219   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5789    2.1212   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    1.2987   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    2.2803   -1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    0.4085   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.5744   -0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946    0.9738    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.0886    0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2987    1.8241   -0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -0.3288    0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6221   -0.3149   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -0.6565   -0.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7729    0.3459   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    0.1831    0.4692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0438    0.8763   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    0.2281   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -1.2431    0.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7915   -1.6959    1.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -2.2034   -0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6979   -3.4731    0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -1.9010   -0.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -1.6696   -2.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -1.2830   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -0.6147   -0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3070   -1.5455   -1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    2.8969    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809    1.6773    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -0.0696    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.9375    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    0.3146    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1347    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    0.1049   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.8918   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.3758    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    1.4670   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    1.9402    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.1818    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.6438    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    2.8400   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    1.4237   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -0.6113    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -0.8475    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.7660    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    1.9405   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451    0.8922    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1659   -0.1663   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449    0.7589   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566   -1.3227    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -0.9644    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -2.2284   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -4.1428   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.7156   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -1.4607   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.8578   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -1.7155    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -2.1372   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.3349   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -2.3236   -0.8455 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  0
 12 43  1  0
 13 44  1  1
 15 45  1  1
 17 46  1  1
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  1
 21 52  1  0
 22 53  1  6
 23 54  1  0
 24 55  1  6
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  6
 28 61  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0       8.176   1.976   1.260  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.333   0.933   1.754  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.896   1.123   1.350  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.835   1.122  -0.171  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.579   2.121  -0.753  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.400   1.299  -0.517  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.104   2.280  -1.265  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.396   0.409  -0.034  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.022   0.574  -0.364  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.295   0.974   0.926  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.171   1.089   0.529  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.299   1.824  -0.712  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.674  -0.329   0.348  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.622  -0.315  -0.656  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.861  -0.657  -0.099  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.773   0.346  -0.340  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.876   0.183   0.469  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.044   0.876  -0.242  0.00  0.00           C+0
HETATM   19  N   UNK     0      -6.210   0.228  -1.514  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.236  -1.243   0.722  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.792  -1.696   1.975  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.752  -2.203  -0.321  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.698  -3.473   0.291  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.346  -1.901  -0.803  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.304  -1.670  -2.228  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.417  -1.283  -0.013  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.374  -0.615  -0.993  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.307  -1.546  -1.456  0.00  0.00           O+0
HETATM   29  H   UNK     0       7.717   2.897   1.112  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.581   1.677   0.347  0.00  0.00           H+0
HETATM   31  H   UNK     0       7.672  -0.070   1.402  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.382   0.938   2.871  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.258   0.315   1.720  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.527   2.135   1.656  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.144   0.105  -0.548  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.992   2.892  -0.958  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.699  -0.376   0.574  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.890   1.467  -1.036  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.724   1.940   1.242  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.365   0.182   1.689  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.701   1.644   1.316  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.400   2.840  -0.580  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.033   1.424  -1.345  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.121  -0.611   1.335  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.788  -0.848   0.992  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.722   0.766   1.408  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.739   1.940  -0.448  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.945   0.892   0.373  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.166  -0.166  -1.651  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.845   0.759  -2.324  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.357  -1.323   0.761  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.844  -0.964   2.646  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.402  -2.228  -1.226  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.878  -4.143  -0.441  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.630  -2.716  -0.563  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.240  -1.461  -2.631  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.676  -0.858  -2.403  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.952  -1.716   0.852  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.048  -2.137  -0.558  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.750  -0.335  -1.880  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.401  -2.324  -0.846  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    1    3   31   32                                             
CONECT    3    2    4   33   34                                             
CONECT    4    3    5    6   35                                             
CONECT    5    4   36                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   37                                                  
CONECT    9    8   10   27   38                                             
CONECT   10    9   11   39   40                                             
CONECT   11   10   12   13   41                                             
CONECT   12   11   42   43                                                  
CONECT   13   11   14   26   44                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   24   45                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   20   46                                             
CONECT   18   17   19   47   48                                             
CONECT   19   18   49   50                                                  
CONECT   20   17   21   22   51                                             
CONECT   21   20   52                                                       
CONECT   22   20   23   24   53                                             
CONECT   23   22   54                                                       
CONECT   24   22   25   15   55                                             
CONECT   25   24   56   57                                                  
CONECT   26   13   27   58   59                                             
CONECT   27   26   28    9   60                                             
CONECT   28   27   61                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

RDKit          3D

61 62  0  0  0  0  0  0  0  0999 V2000
    8.1760    1.9761    1.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335    0.9332    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    1.1227    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353    1.1219   -0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5789    2.1212   -0.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    1.2987   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    2.2803   -1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    0.4085   -0.0341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.5744   -0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2946    0.9738    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.0886    0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2987    1.8241   -0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -0.3288    0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6221   -0.3149   -0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -0.6565   -0.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7729    0.3459   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    0.1831    0.4692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0438    0.8763   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    0.2281   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -1.2431    0.7223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7915   -1.6959    1.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -2.2034   -0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6979   -3.4731    0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -1.9010   -0.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3041   -1.6696   -2.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -1.2830   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -0.6147   -0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3070   -1.5455   -1.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    2.8969    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809    1.6773    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -0.0696    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.9375    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    0.3146    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1347    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    0.1049   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.8918   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.3758    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    1.4670   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    1.9402    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    0.1818    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.6438    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    2.8400   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    1.4237   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -0.6113    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -0.8475    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.7660    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    1.9405   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451    0.8922    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1659   -0.1663   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449    0.7589   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566   -1.3227    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -0.9644    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -2.2284   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -4.1428   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -2.7156   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -1.4607   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.8578   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -1.7155    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -2.1372   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.3349   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -2.3236   -0.8455 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  0
 12 43  1  0
 13 44  1  1
 15 45  1  1
 17 46  1  1
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  1
 21 52  1  0
 22 53  1  6
 23 54  1  0
 24 55  1  6
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  6
 28 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-4-Amino-N-(5-amino-4-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl)-2-hydroxybutanimidate	Generator

Chemical Formula

C₁₆H₃₃N₅O₇

Average Mass

407.4680 Da

Monoisotopic Mass

407.23800 Da

IUPAC Name

(2S)-4-amino-N-[(1R,2S,4S,5R)-5-amino-4-{[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanamide

Traditional Name

(2S)-4-amino-N-[(1R,2S,4S,5R)-5-amino-4-{[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanamide

CAS Registry Number

Not Available

SMILES

NCC[C@H](O)C(=O)NC1CC(N)C(CC1O)OC1OC(CN)C(O)C(O)C1N

InChI Identifier

InChI=1S/C16H33N5O7/c17-2-1-8(22)15(26)21-7-3-6(19)10(4-9(7)23)27-16-12(20)14(25)13(24)11(5-18)28-16/h6-14,16,22-25H,1-5,17-20H2,(H,21,26)/t6?,7?,8-,9?,10?,11?,12?,13?,14?,16?/m0/s1

InChI Key

WMUNKZAZIGVJSP-GGXAXPRJSA-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
Bacillus circulans	NPAtlas	60328

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Gamma amino acid or derivatives
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Cyclohexylamine
Fatty acyl
Fatty amide
Monosaccharide
Oxane
N-acyl-amine
1,3-aminoalcohol
Cyclic alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Amine
Alcohol
Primary aliphatic amine
Primary amine
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	-2.9	ALOGPS
logP	-6.1	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	232.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.33 m³·mol⁻¹	ChemAxon
Polarizability	41.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019389

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588496

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taylor HD, Schmitz H: Antibiotics derived from a mutant of Bacillus circulans. J Antibiot (Tokyo). 1976 May;29(5):532-5. doi: 10.7164/antibiotics.29.532. [PubMed:60328 ]

Showing NP-Card for 5-Deoxybutirosamine (NP0021799)

MOL for NP0021799 (5-Deoxybutirosamine)

3D MOL for NP0021799 (5-Deoxybutirosamine)

3D SDF for NP0021799 (5-Deoxybutirosamine)

3D-SDF for NP0021799 (5-Deoxybutirosamine)

PDB for NP0021799 (5-Deoxybutirosamine)

3D PDB for NP0021799 (5-Deoxybutirosamine)

SMILES for NP0021799 (5-Deoxybutirosamine)

INCHI for NP0021799 (5-Deoxybutirosamine)

Structure for NP0021799 (5-Deoxybutirosamine)

3D Structure for NP0021799 (5-Deoxybutirosamine)