NP-MRD: Showing NP-Card for Neomycin-LP-I (NP0007223)

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Record Information

Version

2.0

Created at

2020-12-09 04:04:25 UTC

Updated at

2021-07-15 16:57:00 UTC

NP-MRD ID

NP0007223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neomycin-LP-I

Provided By

NPAtlas

Description

N-(5-amino-2-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-[(4-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-4-hydroxycyclohexyl)ethanimidic acid belongs to the class of organic compounds known as 4,5-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that are glycosidically linked to a pyranose of furanose unit at the C4- and C5-positions. Neomycin-LP-I is found in Unknown-fungus sp. Based on a literature review very few articles have been published on N-(5-amino-2-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-[(4-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy]-4-hydroxycyclohexyl)ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119503D          

 93 96  0  0  0  0            999 V2000
   -7.1857   -1.2289   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591   -0.9621   -2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.1062   -3.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -1.6714   -2.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.4268   -2.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9917   -2.7359   -3.5555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7203   -2.5852   -4.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9758   -3.8246   -4.2097 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9526   -1.4049   -3.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3950   -1.6120   -4.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -1.3137   -2.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1525   -0.2684   -1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.6692   -1.4084 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1107   -0.2035   -2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -0.3119   -1.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2732    0.6646   -2.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8405    1.9838   -1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.1040   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4875    1.0129    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.6592    1.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6555    1.3575    2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    1.0078    3.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8643   -0.3847    4.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4637   -0.6241    4.5446 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.6957    1.1714    3.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1349    0.5252    5.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    0.6723    2.7690 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5639   -0.7069    2.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.0402    1.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971    2.4604    1.2387 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000   -0.0228   -0.1065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9419    1.2840   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.2219   -1.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6778   -0.1811   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -0.4667    0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4668   -0.0924    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    1.2527    0.5457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2334    2.1212   -0.6022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5250    3.5073   -0.2682 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1346    1.7696    1.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2645    3.1557    1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    1.4111    1.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8585    2.3929    1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.0656    1.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3954   -0.8770    2.5764 N   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7631   -0.3122   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340   -1.8704   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -1.8299   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -2.3843   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.6641   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.9673   -4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -3.5580   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -2.4658   -5.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -4.2131   -3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -4.5034   -4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.4499   -4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -1.1780   -4.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -2.2624   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.7716   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -1.3337   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    0.5176   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.4380   -3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    2.5459   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.9946    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.4363    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    1.7050    4.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.5164    5.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -1.1702    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -1.4998    4.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.1978    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    2.2739    4.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    0.6576    5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    1.1639    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -0.9959    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.4978    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    2.9884    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    2.7130    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.5922    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.9581   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -2.1467   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -1.5910    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    1.3822    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    1.8698   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    2.0917   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    4.1178   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    3.8855   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    1.3812    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    3.5151    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.4514    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.2126    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.1257    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -0.6530    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -1.8390    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 15 18  1  0  0  0  0
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 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 33  5  1  0  0  0  0
 44 35  1  0  0  0  0
 31 13  1  0  0  0  0
 29 20  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  6  0  0  0
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  8 54  1  0  0  0  0
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 44 91  1  6  0  0  0
 45 92  1  0  0  0  0
 45 93  1  0  0  0  0
M  END

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
   -7.1857   -1.2289   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591   -0.9621   -2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.1062   -3.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -1.6714   -2.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.4268   -2.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9917   -2.7359   -3.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -2.5852   -4.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9758   -3.8246   -4.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.4049   -3.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3950   -1.6120   -4.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -1.3137   -2.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1525   -0.2684   -1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.6692   -1.4084 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1107   -0.2035   -2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -0.3119   -1.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2732    0.6646   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.9838   -1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.1040   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4875    1.0129    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.6592    1.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6555    1.3575    2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    1.0078    3.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8643   -0.3847    4.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.6241    4.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    1.1714    3.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1349    0.5252    5.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    0.6723    2.7690 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5639   -0.7069    2.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.0402    1.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6765    1.2527    0.5457 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6927    1.4111    1.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3954   -0.8770    2.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631   -0.3122   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340   -1.8704   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -1.8299   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -2.3843   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119503D          

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M  END
> <DATABASE_ID>
NP0007223

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/t7-,8+,9+,10-,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-,21+,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
GDIGCFFRSPUIEB-UHFFFAOYSA-N

> <FORMULA>
C25H48N6O14

> <MOLECULAR_WEIGHT>
656.687

> <EXACT_MASS>
656.32285025

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.46460010066221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-8.596331143

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.916370128748067

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.230880709818237

> <JCHEM_PKA_STRONGEST_BASIC>
9.574529863209355

> <JCHEM_POLAR_SURFACE_AREA>
356.19

> <JCHEM_REFRACTIVITY>
145.34410000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 96  0  0  0  0  0  0  0  0999 V2000
   -7.1857   -1.2289   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591   -0.9621   -2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.1062   -3.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -1.6714   -2.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.4268   -2.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9917   -2.7359   -3.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -2.5852   -4.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9758   -3.8246   -4.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.4049   -3.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3950   -1.6120   -4.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -1.3137   -2.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1525   -0.2684   -1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.6692   -1.4084 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1107   -0.2035   -2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -0.3119   -1.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2732    0.6646   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.9838   -1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.1040   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4875    1.0129    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.6592    1.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6555    1.3575    2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    1.0078    3.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8643   -0.3847    4.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.6241    4.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    1.1714    3.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1349    0.5252    5.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    0.6723    2.7690 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5639   -0.7069    2.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.0402    1.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971    2.4604    1.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.0228   -0.1065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9419    1.2840   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.2219   -1.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6778   -0.1811   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -0.4667    0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4668   -0.0924    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    1.2527    0.5457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2334    2.1212   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    3.5073   -0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    1.7696    1.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2645    3.1557    1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    1.4111    1.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8585    2.3929    1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.0656    1.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3954   -0.8770    2.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631   -0.3122   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340   -1.8704   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -1.8299   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -2.3843   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.6641   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.9673   -4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -3.5580   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -2.4658   -5.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -4.2131   -3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -4.5034   -4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.4499   -4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -1.1780   -4.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -2.2624   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.7716   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -1.3337   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    0.5176   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.4380   -3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    2.5459   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.9946    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.4363    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    1.7050    4.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.5164    5.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -1.1702    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -1.4998    4.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.1978    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    2.2739    4.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    0.6576    5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    1.1639    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -0.9959    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960    0.4978    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    2.9884    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    2.7130    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.5922    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.9581   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -2.1467   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -1.5910    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    1.3822    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464    1.8698   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    2.0917   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    4.1178   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    3.8855   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    1.3812    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    3.5151    2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.4514    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.2126    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.1257    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -0.6530    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -1.8390    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
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 18 19  1  0
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 20 21  1  0
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 23 24  1  0
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 25 26  1  0
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 27 29  1  0
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 18 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 37 38  1  0
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 37 40  1  0
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 33  5  1  0
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 29 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  6
  6 51  1  0
  6 52  1  0
  7 53  1  6
  8 54  1  0
  8 55  1  0
  9 56  1  6
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 11 58  1  1
 13 59  1  1
 15 60  1  1
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 20 65  1  1
 22 66  1  1
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 24 70  1  0
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 27 73  1  6
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 33 80  1  1
 35 81  1  1
 37 82  1  1
 38 83  1  0
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 44 91  1  6
 45 92  1  0
 45 93  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.186  -1.229  -2.217  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.859  -0.962  -2.790  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.712  -0.106  -3.690  0.00  0.00           O+0
HETATM    4  N   UNK     0      -4.730  -1.671  -2.331  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.394  -1.427  -2.884  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.992  -2.736  -3.555  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.720  -2.585  -4.341  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.976  -3.825  -4.210  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.953  -1.405  -3.815  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.395  -1.612  -4.142  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.991  -1.314  -2.291  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.153  -0.268  -1.962  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.058  -0.669  -1.408  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.111  -0.204  -2.240  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.264  -0.312  -1.511  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.273   0.665  -2.043  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.841   1.984  -1.971  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.907  -0.104  -0.081  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.487   1.013   0.504  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.211   0.659   1.643  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.656   1.357   2.714  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.202   1.008   3.924  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -0.385   4.379  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.464  -0.624   4.545  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.696   1.171   3.995  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.135   0.525   5.148  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.396   0.672   2.769  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.564  -0.707   2.867  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.669   1.040   1.514  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.797   2.460   1.239  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.400  -0.023  -0.107  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.942   1.284  -0.006  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.384  -1.222  -1.764  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.678  -0.181  -0.943  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.120  -0.467   0.315  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.467  -0.092   0.368  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.676   1.253   0.546  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.233   2.121  -0.602  0.00  0.00           C+0
HETATM   39  N   UNK     0      -4.525   3.507  -0.268  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.135   1.770   1.848  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.264   3.156   1.883  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.693   1.411   1.957  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.859   2.393   1.373  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.319   0.066   1.448  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.395  -0.877   2.576  0.00  0.00           N+0
HETATM   46  H   UNK     0      -7.763  -0.312  -1.980  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.734  -1.870  -2.958  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.070  -1.830  -1.268  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.851  -2.384  -1.581  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.402  -0.664  -3.648  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.797  -2.967  -4.310  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.908  -3.558  -2.840  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.911  -2.466  -5.434  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.195  -4.213  -3.265  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.369  -4.503  -4.905  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.238  -0.450  -4.300  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.600  -1.178  -5.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.476  -2.262  -1.975  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.109  -1.772  -1.323  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.683  -1.334  -1.702  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.290   0.518  -1.615  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.383   0.438  -3.142  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.655   2.546  -1.982  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.177  -0.995   0.523  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.177  -0.436   1.838  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.772   1.705   4.691  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.353  -0.516   5.380  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.301  -1.170   3.730  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.112  -1.500   4.121  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.859   0.198   4.440  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.885   2.274   4.127  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.116   0.658   5.258  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.413   1.164   2.767  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.021  -0.996   2.017  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.096   0.498   0.647  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.163   2.988   1.857  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.792   2.713   1.418  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.975  -0.592   0.744  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.647   1.958  -0.104  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.551  -2.147  -1.138  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.157  -1.591   0.441  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.797   1.382   0.600  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.746   1.870  -1.543  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.144   2.092  -0.797  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.699   4.118  -0.263  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.354   3.886  -0.737  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.682   1.381   2.728  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.244   3.515   2.808  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.425   1.451   3.049  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.949   2.213   1.760  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.244   0.126   1.155  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.259  -0.653   3.130  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.535  -1.839   2.195  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4    6   33   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8    9   53                                             
CONECT    8    7   54   55                                                  
CONECT    9    7   10   11   56                                             
CONECT   10    9   57                                                       
CONECT   11    9   12   33   58                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   31   59                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   18   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   16   63                                                       
CONECT   18   15   19   31   64                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   29   65                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   25   66                                             
CONECT   23   22   24   67   68                                             
CONECT   24   23   69   70                                                  
CONECT   25   22   26   27   71                                             
CONECT   26   25   72                                                       
CONECT   27   25   28   29   73                                             
CONECT   28   27   74                                                       
CONECT   29   27   30   20   75                                             
CONECT   30   29   76   77                                                  
CONECT   31   18   32   13   78                                             
CONECT   32   31   79                                                       
CONECT   33   11   34    5   80                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   44   81                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   40   82                                             
CONECT   38   37   39   83   84                                             
CONECT   39   38   85   86                                                  
CONECT   40   37   41   42   87                                             
CONECT   41   40   88                                                       
CONECT   42   40   43   44   89                                             
CONECT   43   42   90                                                       
CONECT   44   42   45   35   91                                             
CONECT   45   44   92   93                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

RDKit          3D

93 96  0  0  0  0  0  0  0  0999 V2000
   -7.1857   -1.2289   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591   -0.9621   -2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.1062   -3.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -1.6714   -2.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.4268   -2.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9917   -2.7359   -3.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -2.5852   -4.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9758   -3.8246   -4.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.4049   -3.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3950   -1.6120   -4.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909   -1.3137   -2.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1525   -0.2684   -1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.6692   -1.4084 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1107   -0.2035   -2.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -0.3119   -1.5110 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2732    0.6646   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.9838   -1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -0.1040   -0.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4875    1.0129    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.6592    1.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6555    1.3575    2.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    1.0078    3.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8643   -0.3847    4.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.6241    4.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    1.1714    3.9948 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1349    0.5252    5.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    0.6723    2.7690 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5639   -0.7069    2.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.0402    1.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7971    2.4604    1.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -0.0228   -0.1065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9419    1.2840   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -1.2219   -1.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6778   -0.1811   -0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -0.4667    0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4668   -0.0924    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    1.2527    0.5457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2334    2.1212   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    3.5073   -0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    1.7696    1.8481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2645    3.1557    1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    1.4111    1.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8585    2.3929    1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.0656    1.4479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3954   -0.8770    2.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631   -0.3122   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340   -1.8704   -2.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702   -1.8299   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -2.3843   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.6641   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.9673   -4.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -3.5580   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -2.4658   -5.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -4.2131   -3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -4.5034   -4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.4499   -4.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -1.1780   -4.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -2.2624   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.7716   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -1.3337   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    0.5176   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.4380   -3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    2.5459   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.9946    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772   -0.4363    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    1.7050    4.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -0.5164    5.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -1.1702    3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -1.4998    4.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    0.1978    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    2.2739    4.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    0.6576    5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    1.1639    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7464    1.8698   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6985    4.1178   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6821    1.3812    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4247    1.4514    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.2126    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.1257    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -0.6530    3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -1.8390    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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 37 40  1  0
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 44 45  1  0
 33  5  1  0
 44 35  1  0
 31 13  1  0
 29 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  6
  6 51  1  0
  6 52  1  0
  7 53  1  6
  8 54  1  0
  8 55  1  0
  9 56  1  6
 10 57  1  0
 11 58  1  1
 13 59  1  1
 15 60  1  1
 16 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  1
 20 65  1  1
 22 66  1  1
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  1
 26 72  1  0
 27 73  1  6
 28 74  1  0
 29 75  1  6
 30 76  1  0
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 31 78  1  1
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 33 80  1  1
 35 81  1  1
 37 82  1  1
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  1
 41 88  1  0
 42 89  1  1
 43 90  1  0
 44 91  1  6
 45 92  1  0
 45 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₂₅H₄₈N₆O₁₄

Average Mass

656.6870 Da

Monoisotopic Mass

656.32285 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)NC1CC(N)C(O)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)C1OC1OC(CN)C(O)C(O)C1N

InChI Identifier

InChI=1S/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)

InChI Key

GDIGCFFRSPUIEB-UHFFFAOYSA-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
Unknown-fungus sp.	NPAtlas	17782716

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4,5-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that are glycosidically linked to a pyranose of furanose unit at the C4- and C5-positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

4,5-disubstituted 2-deoxystreptamines

Alternative Parents

Substituents

4,5-disubstituted 2-deoxystreptamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Aminocyclitol or derivatives
Cyclohexanol
Cyclohexylamine
Oxane
Cyclitol or derivatives
Cyclic alcohol
Acetamide
Tetrahydrofuran
Carboxamide group
1,2-aminoalcohol
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Primary alcohol
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organopnictogen 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	-2.8	ALOGPS
logP	-8.6	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	356.19 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.34 m³·mol⁻¹	ChemAxon
Polarizability	64.46 Å³	ChemAxon
Number of Rings	4	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

NPA008859

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3826378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4636212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Neomycin-LP-I (NP0007223)

MOL for NP0007223 (Neomycin-LP-I)

3D MOL for NP0007223 (Neomycin-LP-I)

3D SDF for NP0007223 (Neomycin-LP-I)

3D-SDF for NP0007223 (Neomycin-LP-I)

PDB for NP0007223 (Neomycin-LP-I)

3D PDB for NP0007223 (Neomycin-LP-I)

SMILES for NP0007223 (Neomycin-LP-I)

INCHI for NP0007223 (Neomycin-LP-I)

Structure for NP0007223 (Neomycin-LP-I)

3D Structure for NP0007223 (Neomycin-LP-I)