NP-MRD: Showing NP-Card for AN-201 I (NP0021833)

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Record Information

Version

2.0

Created at

2021-01-06 07:05:33 UTC

Updated at

2021-07-15 17:37:24 UTC

NP-MRD ID

NP0021833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AN-201 I

Provided By

NPAtlas

Description

AN-201 I is also known as an 201 I. AN-201 I is found in Streptomyces and Streptomyces nojiriensis. AN-201 I was first documented in 1983 (PMID: 6319345). Based on a literature review very few articles have been published on AN-201 I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108023D          

 95 97  0  0  0  0            999 V2000
   10.1603    1.6896    3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    1.1690    3.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3461    0.3744    2.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -0.1711    1.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4122   -1.0637    1.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2587   -1.6772    1.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4202   -1.6637   -1.0054 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.5959   -3.1529   -0.7813 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   10.1603    1.6896    3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3113   -0.1711    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -1.0637    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108023D          

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 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 46 94  1  6  0  0  0
 47 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(N([H])C2=N[C@]3([H])C(=O)N([H])C([H])([H])[C@]([H])(O[H])[C@@]3([H])N2[H])[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H48N10O10/c1-12(39)31-6-2-4-13(28)8-17(41)32-7-3-5-14(29)9-18(42)34-21-22(43)23(47-26(30)45)16(11-38)46-25(21)37-27-35-19-15(40)10-33-24(44)20(19)36-27/h13-16,19-23,25,38,40,43H,2-11,28-29H2,1H3,(H2,30,45)(H,31,39)(H,32,41)(H,33,44)(H,34,42)(H2,35,36,37)/t13-,14-,15-,16+,19+,20-,21+,22+,23-,25+/m0/s1

> <INCHI_KEY>
JDQFOZPWCISXRD-UHFFFAOYSA-N

> <FORMULA>
C27H48N10O10

> <MOLECULAR_WEIGHT>
672.741

> <EXACT_MASS>
672.355487786

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10073640578375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-6-{[(3aS,7S,7aS)-7-hydroxy-4-oxo-1H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3S)-3-amino-6-[(3S)-3-amino-6-acetamidohexanamido]hexanamido]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl carbamate

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-6.915635992333334

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.683985783271616

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.176128712302175

> <JCHEM_PKA_STRONGEST_BASIC>
9.47907103330226

> <JCHEM_POLAR_SURFACE_AREA>
327.09999999999997

> <JCHEM_REFRACTIVITY>
159.99069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-6-{[(3aS,7S,7aS)-7-hydroxy-4-oxo-1H,3aH,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3S)-3-amino-6-[(3S)-3-amino-6-acetamidohexanamido]hexanamido]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   10.1603    1.6896    3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    1.1690    3.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    1.4963    3.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    0.3744    2.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -0.1711    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -1.0637    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -1.6772    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -2.4858   -0.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4202   -1.6637   -1.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -3.1529   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -2.1913   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.2077   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   -2.3713   -2.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -1.4565   -3.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.5652   -2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -0.5649   -3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.7902   -2.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3791    1.3254   -2.9365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    1.1002   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    0.9909   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    0.6109   -2.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    1.3153    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    1.2500    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2186    0.3135    1.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5087   -1.0570    1.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -1.2992    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -0.8917    0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -1.3207   -0.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1146   -1.8459    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5636   -1.6901    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8057   -2.5867   -0.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402   -2.6056   -2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413   -2.8273   -2.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4380   -4.1134   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -2.5548   -0.9933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7766   -2.0623   -0.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.7197    2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    1.9287    2.7954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4796    2.4406    3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    1.5372    4.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    3.0137    1.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2454    4.2460    2.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    5.3989    2.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    6.6430    2.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    5.3071    2.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    2.6378    0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5927    2.8672   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    2.1144    4.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    2.4712    3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8814    0.8799    4.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367    0.1301    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316   -0.6986    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332    0.6581    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455   -1.9150    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -0.4427    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.7689    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -2.2073    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4325   -3.3001    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -2.3210   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -1.3298   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -3.8473   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -3.8230   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -3.1575   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.6351   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.4486   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -1.4612   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -2.6081   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -0.5502   -4.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -0.9171   -3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    1.4548   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    2.2058   -3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    1.4499   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    0.3497   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    2.0933   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.6203    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.7985   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.2692    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.8108    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848   -0.5835   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6854   -3.0890   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -3.3842   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098   -1.6179   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -2.1122   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2664   -4.6748   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   -3.3997   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -2.2164   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    1.7520    3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685    2.6895    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    3.3653    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    1.2737    4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    3.2061    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    6.7504    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    7.4231    3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    3.3199   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    3.3050    0.2854 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
  8 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  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  1  0
 46 23  1  0
 36 26  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  1
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  6
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 22 75  1  0
 23 76  1  6
 24 77  1  1
 25 78  1  0
 28 79  1  6
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
 34 84  1  0
 35 85  1  1
 36 86  1  0
 38 87  1  1
 39 88  1  0
 39 89  1  0
 40 90  1  0
 41 91  1  1
 44 92  1  0
 44 93  1  0
 46 94  1  6
 47 95  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.160   1.690   3.981  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.040   1.169   3.124  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.885   1.496   3.459  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.346   0.374   2.041  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.311  -0.171   1.160  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.412  -1.064   1.943  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.259  -1.677   1.128  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.691  -2.486  -0.025  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.420  -1.664  -1.005  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.596  -3.153  -0.781  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.628  -2.191  -1.327  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.179  -1.208  -0.697  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.172  -2.371  -2.657  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.218  -1.456  -3.226  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.851  -1.565  -2.633  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.857  -0.565  -3.128  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.108   0.790  -2.632  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.379   1.325  -2.937  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.601   1.100  -1.255  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.864   0.991  -1.111  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.611   0.611  -2.054  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.464   1.315   0.106  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.920   1.250   0.319  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.219   0.314   1.427  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.509  -1.057   1.004  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.717  -1.299   0.249  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.894  -0.892   0.557  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.813  -1.321  -0.421  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.115  -1.846   0.096  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.564  -1.690   1.230  0.00  0.00           O+0
HETATM   31  N   UNK     0      -8.806  -2.587  -0.943  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.240  -2.606  -2.277  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.741  -2.827  -2.307  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.438  -4.113  -2.757  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.122  -2.555  -0.993  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.777  -2.062  -0.975  0.00  0.00           N+0
HETATM   37  O   UNK     0      -4.324   0.720   2.186  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.124   1.929   2.795  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.480   2.441   3.306  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.050   1.537   4.195  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.575   3.014   1.936  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.245   4.246   2.066  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.612   5.399   2.472  0.00  0.00           C+0
HETATM   44  N   UNK     0      -4.289   6.643   2.597  0.00  0.00           N+0
HETATM   45  O   UNK     0      -2.381   5.307   2.734  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.452   2.638   0.460  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.593   2.867  -0.259  0.00  0.00           O+0
HETATM   48  H   UNK     0       9.735   2.114   4.904  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.716   2.471   3.414  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.881   0.880   4.197  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.337   0.130   1.806  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.832  -0.699   0.334  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.733   0.658   0.740  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.946  -1.915   2.430  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.888  -0.443   2.716  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.712  -0.769   0.770  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.559  -2.207   1.805  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.433  -3.300   0.330  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.108  -2.321  -1.468  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.755  -1.330  -1.722  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.061  -3.847  -0.040  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.981  -3.823  -1.597  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.520  -3.158  -3.236  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.146  -1.635  -4.361  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.684  -0.449  -3.188  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.017  -1.461  -1.513  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.456  -2.608  -2.826  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.998  -0.550  -4.258  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.194  -0.917  -3.030  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.388   1.455  -3.292  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.406   2.206  -3.497  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.924   1.450  -2.040  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.040   0.350  -0.556  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.910   2.093  -0.900  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.884   1.620   0.917  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.301   0.799  -0.650  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.361   0.269   2.108  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.858  -1.811   1.249  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.985  -0.584  -1.240  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.685  -3.089  -0.743  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.776  -3.384  -2.870  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.510  -1.618  -2.732  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.327  -2.112  -3.055  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.266  -4.675  -2.855  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.220  -3.400  -0.284  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.043  -2.216  -1.665  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.537   1.752   3.717  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.168   2.689   2.504  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.285   3.365   3.934  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.465   1.274   4.936  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.508   3.206   2.249  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.234   6.750   2.225  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.800   7.423   3.073  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.670   3.320  -0.017  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.266   3.305   0.285  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   51                                                  
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   10   58                                             
CONECT    9    8   59   60                                                  
CONECT   10    8   11   61   62                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   63                                                  
CONECT   14   13   15   64   65                                             
CONECT   15   14   16   66   67                                             
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   19   70                                             
CONECT   18   17   71   72                                                  
CONECT   19   17   20   73   74                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   75                                                  
CONECT   23   22   24   46   76                                             
CONECT   24   23   25   37   77                                             
CONECT   25   24   26   78                                                  
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35   79                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   80                                                  
CONECT   32   31   33   81   82                                             
CONECT   33   32   34   35   83                                             
CONECT   34   33   84                                                       
CONECT   35   33   36   28   85                                             
CONECT   36   35   26   86                                                  
CONECT   37   24   38                                                       
CONECT   38   37   39   41   87                                             
CONECT   39   38   40   88   89                                             
CONECT   40   39   90                                                       
CONECT   41   38   42   46   91                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   92   93                                                  
CONECT   45   43                                                            
CONECT   46   41   47   23   94                                             
CONECT   47   46   95                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   28                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  194    0
END

RDKit          3D

95 97  0  0  0  0  0  0  0  0999 V2000
   10.1603    1.6896    3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    1.1690    3.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    1.4963    3.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    0.3744    2.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -0.1711    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   -1.0637    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -1.6772    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -2.4858   -0.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4202   -1.6637   -1.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -3.1529   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -2.1913   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.2077   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723   -2.3713   -2.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -1.4565   -3.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.5652   -2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -0.5649   -3.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.7902   -2.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3791    1.3254   -2.9365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    1.1002   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    0.9909   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    0.6109   -2.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    1.3153    0.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    1.2500    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2186    0.3135    1.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5087   -1.0570    1.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -1.2992    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -0.8917    0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125   -1.3207   -0.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1146   -1.8459    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5636   -1.6901    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8057   -2.5867   -0.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2402   -2.6056   -2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413   -2.8273   -2.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4380   -4.1134   -2.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -2.5548   -0.9933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7766   -2.0623   -0.9745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.7197    2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    1.9287    2.7954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4796    2.4406    3.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496    1.5372    4.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    3.0137    1.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2454    4.2460    2.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    5.3989    2.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    6.6430    2.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    5.3071    2.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    2.6378    0.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5927    2.8672   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    2.1144    4.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    2.4712    3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8814    0.8799    4.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367    0.1301    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316   -0.6986    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332    0.6581    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455   -1.9150    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -0.4427    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -0.7689    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -2.2073    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4325   -3.3001    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -2.3210   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -1.3298   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -3.8473   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -3.8230   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -3.1575   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.6351   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -0.4486   -3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -1.4612   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -2.6081   -2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -0.5502   -4.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -0.9171   -3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876    1.4548   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    2.2058   -3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    1.4499   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    0.3497   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    2.0933   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.6203    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.7985   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.2692    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.8108    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848   -0.5835   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6854   -3.0890   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7759   -3.3842   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098   -1.6179   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -2.1122   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2664   -4.6748   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   -3.3997   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -2.2164   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    1.7520    3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685    2.6895    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    3.3653    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    1.2737    4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    3.2061    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    6.7504    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    7.4231    3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    3.3199   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    3.3050    0.2854 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
  8 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  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
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 46 23  1  0
 36 26  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  1
  9 59  1  0
  9 60  1  0
 10 61  1  0
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 13 63  1  0
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 18 72  1  0
 19 73  1  0
 19 74  1  0
 22 75  1  0
 23 76  1  6
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 25 78  1  0
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 44 93  1  0
 46 94  1  6
 47 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
An 201 I	MeSH
N-beta-Acetylstreptothricin e	MeSH
3-Amino-N-(4-amino-5-{[2-({4,7-dihydroxy-3H,3ah,6H,7H,7ah-imidazo[4,5-c]pyridin-2-yl}amino)-4-hydroxy-5-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-3-yl]-C-hydroxycarbonimidoyl}pentyl)-6-[(1-hydroxyethylidene)amino]hexanimidate	Generator

Chemical Formula

C₂₇H₄₈N₁₀O₁₀

Average Mass

672.7410 Da

Monoisotopic Mass

672.35549 Da

IUPAC Name

(2R,3R,4R,5R,6R)-6-{[(3aS,7S,7aS)-7-hydroxy-4-oxo-1H,3aH,4H,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3S)-3-amino-6-[(3S)-3-amino-6-acetamidohexanamido]hexanamido]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl carbamate

Traditional Name

(2R,3R,4R,5R,6R)-6-{[(3aS,7S,7aS)-7-hydroxy-4-oxo-1H,3aH,5H,6H,7H,7aH-imidazo[4,5-c]pyridin-2-yl]amino}-5-[(3S)-3-amino-6-[(3S)-3-amino-6-acetamidohexanamido]hexanamido]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl carbamate

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC1=NC2C(N1)C(O)CNC2=O

InChI Identifier

InChI=1S/C27H48N10O10/c1-12(39)31-6-2-4-13(28)8-17(41)32-7-3-5-14(29)9-18(42)34-21-22(43)23(47-26(30)45)16(11-38)46-25(21)37-27-35-19-15(40)10-33-24(44)20(19)36-27/h13-16,19-23,25,38,40,43H,2-11,28-29H2,1H3,(H2,30,45)(H,31,39)(H,32,41)(H,33,44)(H,34,42)(H2,35,36,37)

InChI Key

JDQFOZPWCISXRD-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
Streptomyces	NPAtlas	6319345
Streptomyces nojiriensis	LOTUS Database	35616633

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	-2.4	ALOGPS
logP	-6.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	327.1 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	159.99 m³·mol⁻¹	ChemAxon
Polarizability	69.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020925

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018554

Chemspider ID

142833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miyashiro S, Ando T, Hirayama K, Kida T, Shibai H, Murai A, Shiio T, Udaka S: New streptothricin-group antibiotics, AN-201 I and II. Screening, fermentation, isolation, structure and biological activity. J Antibiot (Tokyo). 1983 Dec;36(12):1638-43. doi: 10.7164/antibiotics.36.1638. [PubMed:6319345 ]

Showing NP-Card for AN-201 I (NP0021833)

MOL for NP0021833 (AN-201 I)

3D MOL for NP0021833 (AN-201 I)

3D SDF for NP0021833 (AN-201 I)

3D-SDF for NP0021833 (AN-201 I)

PDB for NP0021833 (AN-201 I)

3D PDB for NP0021833 (AN-201 I)

SMILES for NP0021833 (AN-201 I)

INCHI for NP0021833 (AN-201 I)

Structure for NP0021833 (AN-201 I)

3D Structure for NP0021833 (AN-201 I)