NP-MRD: Showing NP-Card for (þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid (NP0009960)

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Record Information

Version

2.0

Created at

2021-01-05 19:38:26 UTC

Updated at

2021-07-15 17:04:44 UTC

NP-MRD ID

NP0009960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid

Provided By

NPAtlas

Description

(þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid is found in Streptomyces. Based on a literature review very few articles have been published on (thorn)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

 77 78  0  0  0  0            999 V2000
    5.5680   -3.2830    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -1.9490    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4274   -1.7913    0.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -0.4764    0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3682   -0.1971   -1.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8024   -0.2032   -1.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5880   -1.4406   -1.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1049   -2.5690   -1.9290 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4713   -0.5188    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7469    0.6881    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
    5.5680   -3.2830    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4525    3.8923    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    4.6227   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.4663    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    3.0593    2.0695 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
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 15 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 30 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 14  1  0
 28 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 13 55  1  0
 14 56  1  6
 15 57  1  6
 16 58  1  0
 19 59  1  1
 22 60  1  0
 23 61  1  1
 24 62  1  6
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  1
 31 70  1  0
 31 71  1  0
 34 72  1  0
 34 73  1  0
 36 74  1  1
 37 75  1  0
 38 76  1  1
 39 77  1  0
M  END


  Mrv1652307012120353D          

 77 78  0  0  0  0            999 V2000
    5.5680   -3.2830    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -1.9490    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -0.9422    2.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -1.7913    0.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -0.4764    0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3682   -0.1971   -1.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8024   -0.2032   -1.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5880   -1.4406   -1.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1049   -2.5690   -1.9290 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4713   -0.5188    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7469    0.6881    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.7500   -0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.7009    0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.8839    0.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3932    1.7350   -1.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4560    0.3868   -1.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.6981   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.6059   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -1.8807    0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7452   -2.0337    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -1.1208    2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -3.1948    2.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -2.8675   -0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5222   -3.3145   -1.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0912   -2.2705   -2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -4.4044   -1.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5691   -3.9538   -0.2812 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5756   -2.0297   -0.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    2.1491   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    3.3897   -0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6057    4.4668   -1.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6688    5.7661   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    6.3113   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    7.6424    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    5.6264    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    3.5873    0.9827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8870    4.5182    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    2.2643    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3030    2.3879    2.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -4.0386    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752   -3.1126    2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -3.6140    3.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.6228    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    0.2989    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    0.8478   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.8301   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    0.0620   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    0.6272   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -1.2208   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -1.6962   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -2.4575   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -3.4268   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -1.3914   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.8310    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.1498    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    2.7559   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.3771   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.1519   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -2.0530    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -3.9285    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -3.7268    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -3.8034   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -1.9936   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -5.1760   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -4.9312   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -4.6020    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751   -4.0367   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -2.4312   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    3.4951    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    4.3091   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    4.3149   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    7.9041    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344    8.3804   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    3.8923    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    4.6227   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.4663    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    3.0593    2.0695 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
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 14  1  0  0  0  0
 28 17  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  1  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  6  0  0  0
 15 57  1  6  0  0  0
 16 58  1  0  0  0  0
 19 59  1  1  0  0  0
 22 60  1  0  0  0  0
 23 61  1  1  0  0  0
 24 62  1  6  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 30 69  1  1  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 36 74  1  1  0  0  0
 37 75  1  0  0  0  0
 38 76  1  1  0  0  0
 39 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009960

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N8O10/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-38-20(24)37)39-18(15)29-21-27-13(10(31)6-23)14(28-21)19(35)36/h9-11,13-18,31,33-34H,2-7,22-23H2,1H3,(H2,24,37)(H,25,30)(H,26,32)(H,35,36)(H2,27,28,29)/t9-,10+,11+,13+,14-,15+,16-,17+,18-/m0/s1

> <INCHI_KEY>
LDYDNDBXTDINHR-WRMBZWPFSA-N

> <FORMULA>
C21H38N8O10

> <MOLECULAR_WEIGHT>
562.581

> <EXACT_MASS>
562.271089456

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.96368793138319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2S,3R,4R,5R,6R)-3-[(3S)-6-amino-3-acetamidohexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-8.270881656965345

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.457914490068344

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674781361390598

> <JCHEM_PKA_STRONGEST_BASIC>
10.04262480436569

> <JCHEM_POLAR_SURFACE_AREA>
306.20000000000005

> <JCHEM_REFRACTIVITY>
128.55769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2S,3R,4R,5R,6R)-3-[(3S)-6-amino-3-acetamidohexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
    5.5680   -3.2830    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -1.9490    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -0.9422    2.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -1.7913    0.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -0.4764    0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3682   -0.1971   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -0.2032   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -1.4406   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -2.5690   -1.9290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.5188    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.6881    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.7500   -0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.7009    0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.8839    0.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3932    1.7350   -1.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4560    0.3868   -1.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.6981   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.6059   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -1.8807    0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7452   -2.0337    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -1.1208    2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -3.1948    2.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -2.8675   -0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5222   -3.3145   -1.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0912   -2.2705   -2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -4.4044   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   -3.9538   -0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -2.0297   -0.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    2.1491   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    3.3897   -0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6057    4.4668   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    5.7661   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    6.3113   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    7.6424    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    5.6264    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    3.5873    0.9827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8870    4.5182    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    2.2643    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3030    2.3879    2.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -4.0386    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752   -3.1126    2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -3.6140    3.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.6228    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    0.2989    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    0.8478   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.8301   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    0.0620   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    0.6272   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -1.2208   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -1.6962   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -2.4575   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -3.4268   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -1.3914   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.8310    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.1498    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    2.7559   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.3771   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.1519   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -2.0530    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -3.9285    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -3.7268    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -3.8034   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -1.9936   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -5.1760   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -4.9312   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -4.6020    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751   -4.0367   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -2.4312   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    3.4951    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    4.3091   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    4.3149   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    7.9041    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344    8.3804   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    3.8923    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    4.6227   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.4663    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    3.0593    2.0695 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
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 23 28  1  0
 15 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 30 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 14  1  0
 28 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 13 55  1  0
 14 56  1  6
 15 57  1  6
 16 58  1  0
 19 59  1  1
 22 60  1  0
 23 61  1  1
 24 62  1  6
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  1
 31 70  1  0
 31 71  1  0
 34 72  1  0
 34 73  1  0
 36 74  1  1
 37 75  1  0
 38 76  1  1
 39 77  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       5.568  -3.283   2.489  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.079  -1.949   2.023  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.247  -0.942   2.751  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.427  -1.791   0.778  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.975  -0.476   0.379  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.368  -0.197  -1.017  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.802  -0.203  -1.339  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.588  -1.441  -1.153  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.105  -2.569  -1.929  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.471  -0.519   0.562  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.747   0.688   0.249  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.293   1.750  -0.105  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.319   0.701   0.341  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.455   1.884   0.039  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.393   1.735  -1.125  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.456   0.387  -1.560  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.036  -0.698  -0.814  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.028  -0.606  -0.027  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.353  -1.881   0.559  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.745  -2.034   1.896  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.051  -1.121   2.402  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.929  -3.195   2.627  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.665  -2.868  -0.354  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.522  -3.314  -1.508  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.091  -2.271  -2.200  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.492  -4.404  -1.122  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.569  -3.954  -0.281  0.00  0.00           N+0
HETATM   28  N   UNK     0      -1.576  -2.030  -0.864  0.00  0.00           N+0
HETATM   29  O   UNK     0      -2.691   2.149  -0.799  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.764   3.390  -0.224  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.606   4.467  -1.269  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.669   5.766  -0.767  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.742   6.311  -0.108  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.692   7.642   0.358  0.00  0.00           N+0
HETATM   35  O   UNK     0      -4.768   5.626   0.081  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.902   3.587   0.983  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.887   4.518   0.773  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.217   2.264   1.291  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.303   2.388   2.337  0.00  0.00           O+0
HETATM   40  H   UNK     0       5.526  -4.039   1.704  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.575  -3.113   2.905  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.929  -3.614   3.324  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.286  -2.623   0.178  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.366   0.299   1.063  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.006   0.848  -1.282  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.815  -0.830  -1.759  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.891   0.062  -2.441  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.356   0.627  -0.840  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.603  -1.221  -1.641  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.879  -1.696  -0.120  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.129  -2.458  -2.246  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.266  -3.427  -1.369  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.073  -1.391  -0.034  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.309  -0.831   1.635  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.191  -0.150   0.639  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.258   2.756  -0.169  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.083   2.377  -1.991  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.042   0.152  -2.515  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.455  -2.053   0.582  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.234  -3.929   2.650  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.279  -3.727   0.210  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.807  -3.803  -2.240  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.957  -1.994  -1.799  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.893  -5.176  -0.584  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.893  -4.931  -2.013  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.657  -4.602   0.524  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.475  -4.037  -0.821  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.672  -2.431  -1.181  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.831   3.495   0.142  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.700   4.309  -1.859  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.462   4.315  -1.988  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.231   7.904   1.206  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.134   8.380  -0.115  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.453   3.892   1.891  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.622   4.623  -0.160  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.958   1.466   1.484  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.372   3.059   2.070  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6   10   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    7    9   49   50                                             
CONECT    9    8   51   52                                                  
CONECT   10    5   11   53   54                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   55                                                  
CONECT   14   13   15   38   56                                             
CONECT   15   14   16   29   57                                             
CONECT   16   15   17   58                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23   59                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   60                                                       
CONECT   23   19   24   28   61                                             
CONECT   24   23   25   26   62                                             
CONECT   25   24   63                                                       
CONECT   26   24   27   64   65                                             
CONECT   27   26   66   67                                                  
CONECT   28   23   17   68                                                  
CONECT   29   15   30                                                       
CONECT   30   29   31   36   69                                             
CONECT   31   30   32   70   71                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   72   73                                                  
CONECT   35   33                                                            
CONECT   36   30   37   38   74                                             
CONECT   37   36   75                                                       
CONECT   38   36   39   14   76                                             
CONECT   39   38   77                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

RDKit          3D

77 78  0  0  0  0  0  0  0  0999 V2000
    5.5680   -3.2830    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785   -1.9490    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -0.9422    2.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -1.7913    0.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748   -0.4764    0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3682   -0.1971   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -0.2032   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -1.4406   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -2.5690   -1.9290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713   -0.5188    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.6881    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.7500   -0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.7009    0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    1.8839    0.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3932    1.7350   -1.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4560    0.3868   -1.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.6981   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -0.6059   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -1.8807    0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7452   -2.0337    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -1.1208    2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -3.1948    2.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -2.8675   -0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5222   -3.3145   -1.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0912   -2.2705   -2.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916   -4.4044   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   -3.9538   -0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -2.0297   -0.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    2.1491   -0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    3.3897   -0.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6057    4.4668   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    5.7661   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    6.3113   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    7.6424    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675    5.6264    0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    3.5873    0.9827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8870    4.5182    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    2.2643    1.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3030    2.3879    2.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -4.0386    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752   -3.1126    2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -3.6140    3.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.6228    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    0.2989    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    0.8478   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.8301   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907    0.0620   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    0.6272   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -1.2208   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -1.6962   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -2.4575   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656   -3.4268   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -1.3914   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.8310    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.1498    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    2.7559   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.3771   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.1519   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -2.0530    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -3.9285    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -3.7268    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -3.8034   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -1.9936   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -5.1760   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933   -4.9312   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -4.6020    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751   -4.0367   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -2.4312   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309    3.4951    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    4.3091   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    4.3149   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    7.9041    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344    8.3804   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    3.8923    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    4.6227   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.4663    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718    3.0593    2.0695 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
  8  9  1  0
  5 10  1  0
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 15 29  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
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  5 44  1  1
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
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  8 50  1  0
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 37 75  1  0
 38 76  1  1
 39 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S,5S)-2-[(3-{[(3S)-6-amino-1-hydroxy-3-[(1-hydroxyethylidene)amino]hexylidene]amino}-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl)amino]-4-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-5-carboxylate	Generator

Chemical Formula

C₂₁H₃₈N₈O₁₀

Average Mass

562.5810 Da

Monoisotopic Mass

562.27109 Da

IUPAC Name

(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2S,3R,4R,5R,6R)-3-[(3S)-6-amino-3-acetamidohexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

Traditional Name

(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2S,3R,4R,5R,6R)-3-[(3S)-6-amino-3-acetamidohexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H](CCCN)CC(=O)NC1C(NC2=N[C@@H]([C@H](N2)[C@H](O)CN)C(O)=O)OC(COC(N)=O)C(O)C1O

InChI Identifier

InChI=1S/C21H38N8O10/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-38-20(24)37)39-18(15)29-21-27-13(10(31)6-23)14(28-21)19(35)36/h9-11,13-18,31,33-34H,2-7,22-23H2,1H3,(H2,24,37)(H,25,30)(H,26,32)(H,35,36)(H2,27,28,29)/t9-,10+,11?,13+,14-,15?,16?,17?,18?/m0/s1

InChI Key

LDYDNDBXTDINHR-WRMBZWPFSA-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	21510638

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	-3.3	ALOGPS
logP	-8.3	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	10.04	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	306.2 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	128.56 m³·mol⁻¹	ChemAxon
Polarizability	54.96 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

NPA016528

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid (NP0009960)

MOL for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

3D MOL for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

3D SDF for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

3D-SDF for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

PDB for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

3D PDB for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

SMILES for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

INCHI for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

Structure for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)

3D Structure for NP0009960 ((þ)-(2S,3S,4R)-10-De-O-carbamoyl-12-O-carbamoyl-Nβ-acetylstreptothricin F acid)