NP-MRD: Showing NP-Card for TMG-chitotriomycin (NP0007622)

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Record Information

Version

2.0

Created at

2020-12-09 04:27:04 UTC

Updated at

2021-07-15 16:58:05 UTC

NP-MRD ID

NP0007622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TMG-chitotriomycin

Provided By

NPAtlas

Description

TMG-chitotriomycin is found in Streptomyces and Streptomyces anulatus. TMG-chitotriomycin was first documented in 2008 (PMID: 18307344). Based on a literature review a small amount of articles have been published on TMG-chitotriomycin (PMID: 34163751) (PMID: 33243428) (PMID: 31240546) (PMID: 30939332).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

116119  0  0  0  0            999 V2000
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M  CHG  1  38   1
M  END

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 38 41  1  0
 26 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 19 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 12 56  1  0
 56 57  1  0
 56  5  1  0
 51 14  1  0
 44 21  1  0
 37 28  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  5 62  1  1
  6 63  1  6
  7 64  1  0
  9 65  1  1
 10 66  1  0
 10 67  1  0
 11 68  1  0
 12 69  1  1
 14 70  1  1
 16 71  1  6
 17 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  1
 21 76  1  1
 23 77  1  1
 24 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  6
 28 82  1  6
 30 83  1  1
 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  6
 34 88  1  0
 35 89  1  1
 36 90  1  0
 37 91  1  6
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  6
 43102  1  0
 44103  1  6
 45104  1  0
 47105  1  0
 47106  1  0
 47107  1  0
 49108  1  6
 50109  1  0
 51110  1  6
 52111  1  0
 54112  1  0
 54113  1  0
 54114  1  0
 56115  1  6
 57116  1  0
M  CHG  1  38   1
M  END


  Mrv1652307012119523D          

116119  0  0  0  0            999 V2000
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 57116  1  0  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
NP0007622

> <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])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])O[C@]4([H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])O[C@]2([H])C([H])([H])O[H])[C@@]([H])([C@@]([H])(O[H])[C@]1([H])O[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H58N4O20/c1-11(42)34-18-23(46)27(15(8-39)51-30(18)50)55-31-19(35-12(2)43)24(47)28(16(9-40)53-31)56-32-20(36-13(3)44)25(48)29(17(10-41)54-32)57-33-21(37(4,5)6)26(49)22(45)14(7-38)52-33/h14-33,38-41,45-50H,7-10H2,1-6H3,(H2-,34,35,36,42,43,44)/p+1/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-/m1/s1

> <INCHI_KEY>
WQUCMKJYZLSZGP-PYEDOYKNSA-O

> <FORMULA>
C33H59N4O20

> <MOLECULAR_WEIGHT>
831.842

> <EXACT_MASS>
831.371716736

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.87032260752325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)-N,N,N-trimethyloxan-3-aminium

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-12.56274181813841

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.80304247249428

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.324470657855688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524732367894716

> <JCHEM_POLAR_SURFACE_AREA>
354.2099999999999

> <JCHEM_REFRACTIVITY>
194.10760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)-N,N,N-trimethyloxan-3-aminium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
   10.4096   -0.9012   -3.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   -1.2342   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9116   -0.2892   -1.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239   -0.5393   -0.7208 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5442    0.6043    0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8777    0.9661    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    0.2043    1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -0.2956    1.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0133   -1.5600    2.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659   -1.3107    3.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -0.4714    0.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0739    0.5007    0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.0376    0.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0548   -0.0727   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.5219   -0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9139    1.9994   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    2.4865   -0.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3756   -2.8889    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0751   -1.0601    0.0398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6334   -1.1260    1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467    0.0597    2.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3236   -0.1131    3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6511   -0.4251    2.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002    1.2135    1.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7257    2.3947    1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7659    1.2550   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4436    2.2317   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0003   -0.1498   -0.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9529   -0.1688   -2.1180 N   0  0  2  0  0  4  0  0  0  0  0  0
   -6.7645   -1.5024   -2.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953    0.7421   -2.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2998    0.2469   -2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135   -1.0655   -1.2770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2914   -2.2409   -1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.0032   -1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4435    1.2699   -1.4793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    1.8929   -2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    3.1715   -3.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    1.3187   -3.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.1236    1.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1490    0.2177    3.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    0.4938    1.8610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7965    0.2033    3.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    1.2578    3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    1.0321    5.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    2.4275    3.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -0.6069   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3117   -1.7877   -1.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5091   -0.7794   -3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -1.7343   -4.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585    0.0592   -4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640    0.6462   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885   -1.5153   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    1.4679   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    1.2590   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    0.4556    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -2.2605    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -2.0058    2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131   -0.3397    3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416   -1.4580    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.1438    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    0.0620   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.6079   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    2.0099   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    3.4317   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    1.3537    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    1.1653    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.5498    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -3.0146    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -2.9493    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -3.7560    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -2.3664   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -2.1185   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966    0.2756    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    0.8176    3.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9479   -0.9715    3.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084   -1.0276    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2918    1.2004    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0201    2.4989    2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660    1.4092   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3648    2.2615   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0686   -0.3769   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6658   -2.1310   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6891   -1.3798   -3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903   -2.0287   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6868    0.2926   -3.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    1.6735   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    0.9432   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0399    0.1960   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2592    1.2900   -2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6686   -0.4178   -3.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.7310   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -2.0181   -2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.2314   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    1.6900   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.9125   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    3.6642   -3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    3.8916   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.2305    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -0.4088    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.5848    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -0.7715    3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.9057    5.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    0.1767    5.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    1.9337    5.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    0.2443   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981   -2.1027   -2.1256 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 38 41  1  0
 26 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 19 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 12 56  1  0
 56 57  1  0
 56  5  1  0
 51 14  1  0
 44 21  1  0
 37 28  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  5 62  1  1
  6 63  1  6
  7 64  1  0
  9 65  1  1
 10 66  1  0
 10 67  1  0
 11 68  1  0
 12 69  1  1
 14 70  1  1
 16 71  1  6
 17 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  1
 21 76  1  1
 23 77  1  1
 24 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  6
 28 82  1  6
 30 83  1  1
 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  6
 34 88  1  0
 35 89  1  1
 36 90  1  0
 37 91  1  6
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  6
 43102  1  0
 44103  1  6
 45104  1  0
 47105  1  0
 47106  1  0
 47107  1  0
 49108  1  6
 50109  1  0
 51110  1  6
 52111  1  0
 54112  1  0
 54113  1  0
 54114  1  0
 56115  1  6
 57116  1  0
M  CHG  1  38   1
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      10.410  -0.901  -3.885  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.749  -1.234  -2.611  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.927  -2.350  -2.090  0.00  0.00           O+0
HETATM    4  N   UNK     0       8.912  -0.289  -1.978  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.224  -0.539  -0.721  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.544   0.604   0.251  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.878   0.966   0.212  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.218   0.204   1.521  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.963  -0.296   1.702  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.013  -1.560   2.557  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.566  -1.311   3.812  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.094  -0.471   0.515  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.074   0.501   0.463  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.815  -0.038   0.664  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.055  -0.073  -0.490  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.844   0.522  -0.498  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.914   1.999  -0.916  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.611   2.486  -0.858  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.953   0.343   0.694  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.077  -0.532   0.343  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.353   0.048   0.377  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.022  -0.589   1.359  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.992  -1.478   1.163  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.376  -2.889   1.154  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.320  -3.873   0.964  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.793  -1.369  -0.126  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.822  -0.499   0.126  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.075  -1.060   0.040  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.633  -1.126   1.359  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.547   0.060   2.031  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.324  -0.113   3.333  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.651  -0.425   2.994  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.200   1.214   1.304  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.726   2.395   1.898  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.766   1.255  -0.148  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.444   2.232  -0.825  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.000  -0.150  -0.703  0.00  0.00           C+0
HETATM   38  N   UNK     0      -6.953  -0.169  -2.118  0.00  0.00           N+1
HETATM   39  C   UNK     0      -6.765  -1.502  -2.628  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.995   0.742  -2.720  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.300   0.247  -2.586  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.914  -1.065  -1.277  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.291  -2.241  -1.781  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.883  -0.003  -1.014  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.443   1.270  -1.479  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.969   1.893  -2.661  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.500   3.172  -3.173  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.042   1.319  -3.305  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.716  -0.124   1.869  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.149   0.218   3.093  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.092   0.494   1.861  0.00  0.00           C+0
HETATM   52  N   UNK     0       3.797   0.203   3.098  0.00  0.00           N+0
HETATM   53  C   UNK     0       4.098   1.258   3.975  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.813   1.032   5.253  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.758   2.428   3.683  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.746  -0.607  -0.817  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.312  -1.788  -1.466  0.00  0.00           O+0
HETATM   58  H   UNK     0      11.509  -0.779  -3.777  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.243  -1.734  -4.603  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.059   0.059  -4.323  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.764   0.646  -2.421  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.588  -1.515  -0.365  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.963   1.468  -0.111  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.099   1.259  -0.721  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.434   0.456   2.372  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.733  -2.260   2.053  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.024  -2.006   2.707  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.813  -0.340   3.816  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.542  -1.458   0.693  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.987  -1.144   0.887  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.321   0.062  -1.426  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.550   2.608  -0.286  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.239   2.010  -1.991  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.608   3.432  -1.153  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.504   1.354   0.938  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.238   1.165   0.625  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.720  -1.550   2.040  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.776  -3.015   2.088  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.640  -2.949   0.328  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.019  -3.756   1.657  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.284  -2.366  -0.345  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.063  -2.119  -0.288  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.497   0.276   2.314  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.339   0.818   3.926  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.948  -0.972   3.926  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.708  -1.028   2.210  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.292   1.200   1.423  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.020   2.499   2.837  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.666   1.409  -0.149  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.365   2.261  -0.463  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.069  -0.377  -0.404  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.666  -2.131  -2.393  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.689  -1.380  -3.748  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.890  -2.029  -2.231  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.687   0.293  -3.695  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.543   1.674  -2.979  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.187   0.943  -2.032  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.040   0.196  -1.763  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.259   1.290  -2.960  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.669  -0.418  -3.391  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.540  -0.731  -2.130  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.674  -2.018  -2.508  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.051  -0.231  -1.751  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.198   1.690  -0.904  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.447   2.913  -3.712  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.786   3.664  -3.873  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.767   3.892  -2.387  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.786  -1.230   1.829  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.474  -0.409   3.390  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.943   1.585   1.739  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.055  -0.772   3.296  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.898   0.906   5.118  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.433   0.177   5.812  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.708   1.934   5.926  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.394   0.244  -1.461  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.998  -2.103  -2.126  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   61                                                  
CONECT    5    4    6   56   62                                             
CONECT    6    5    7    8   63                                             
CONECT    7    6   64                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   12   65                                             
CONECT   10    9   11   66   67                                             
CONECT   11   10   68                                                       
CONECT   12    9   13   56   69                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   51   70                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19   71                                             
CONECT   17   16   18   72   73                                             
CONECT   18   17   74                                                       
CONECT   19   16   20   49   75                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   44   76                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26   77                                             
CONECT   24   23   25   78   79                                             
CONECT   25   24   80                                                       
CONECT   26   23   27   42   81                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   37   82                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   33   83                                             
CONECT   31   30   32   84   85                                             
CONECT   32   31   86                                                       
CONECT   33   30   34   35   87                                             
CONECT   34   33   88                                                       
CONECT   35   33   36   37   89                                             
CONECT   36   35   90                                                       
CONECT   37   35   38   28   91                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38   92   93   94                                             
CONECT   40   38   95   96   97                                             
CONECT   41   38   98   99  100                                             
CONECT   42   26   43   44  101                                             
CONECT   43   42  102                                                       
CONECT   44   42   45   21  103                                             
CONECT   45   44   46  104                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  105  106  107                                             
CONECT   48   46                                                            
CONECT   49   19   50   51  108                                             
CONECT   50   49  109                                                       
CONECT   51   49   52   14  110                                             
CONECT   52   51   53  111                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53  112  113  114                                             
CONECT   55   53                                                            
CONECT   56   12   57    5  115                                             
CONECT   57   56  116                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   14                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   52                                                            
CONECT  112   54                                                            
CONECT  113   54                                                            
CONECT  114   54                                                            
CONECT  115   56                                                            
CONECT  116   57                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  238    0
END

RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
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 41100  1  0
 42101  1  6
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 47107  1  0
 49108  1  6
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 51110  1  6
 52111  1  0
 54112  1  0
 54113  1  0
 54114  1  0
 56115  1  6
 57116  1  0
M  CHG  1  38   1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₉N₄O₂₀

Average Mass

831.8420 Da

Monoisotopic Mass

831.37172 Da

IUPAC Name

(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)-N,N,N-trimethyloxan-3-aminium

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[N+](C)(C)C)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O

InChI Identifier

InChI=1S/C33H58N4O20/c1-11(42)34-18-23(46)27(15(8-39)51-30(18)50)55-31-19(35-12(2)43)24(47)28(16(9-40)53-31)56-32-20(36-13(3)44)25(48)29(17(10-41)54-32)57-33-21(37(4,5)6)26(49)22(45)14(7-38)52-33/h14-33,38-41,45-50H,7-10H2,1-6H3,(H2-,34,35,36,42,43,44)/p+1/t14-,15-,16-,17-,18?,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30?,31+,32+,33-/m1/s1

InChI Key

WQUCMKJYZLSZGP-PYEDOYKNSA-O

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	18307344
Streptomyces anulatus	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	-1.8	ALOGPS
logP	-13	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.32	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	354.21 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	194.11 m³·mol⁻¹	ChemAxon
Polarizability	81.87 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

NPA004995

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584483

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Usuki H, Nitoda T, Ichikawa M, Yamaji N, Iwashita T, Komura H, Kanzaki H: TMG-chitotriomycin, an enzyme inhibitor specific for insect and fungal beta-N-acetylglucosaminidases, produced by actinomycete Streptomyces anulatus NBRC 13369. J Am Chem Soc. 2008 Mar 26;130(12):4146-52. doi: 10.1021/ja077641f. Epub 2008 Feb 29. [PubMed:18307344 ]
He H, Xu L, Sun R, Zhang Y, Huang Y, Chen Z, Li P, Yang R, Xiao G: An orthogonal and reactivity-based one-pot glycosylation strategy for both glycan and nucleoside synthesis: access to TMG-chitotriomycin, lipochitooligosaccharides and capuramycin. Chem Sci. 2021 Feb 23;12(14):5143-5151. doi: 10.1039/d0sc06815b. [PubMed:34163751 ]
Morimoto Y, Takahashi S, Isoda Y, Nokami T, Fukamizo T, Suginta W, Ohnuma T: Kinetic and thermodynamic insights into the inhibitory mechanism of TMG-chitotriomycin on Vibrio campbellii GH20 exo-beta-N-acetylglucosaminidase. Carbohydr Res. 2021 Jan;499:108201. doi: 10.1016/j.carres.2020.108201. Epub 2020 Nov 20. [PubMed:33243428 ]
Hu S, Zhao X, Zhang L: Computational Screening of Potential Inhibitors of beta-N-Acetyl-D-Hesosaminidases Using Combined Core-Fragment Growth and Pharmacophore Restraints. Appl Biochem Biotechnol. 2019 Dec;189(4):1262-1273. doi: 10.1007/s12010-019-03064-4. Epub 2019 Jun 25. [PubMed:31240546 ]
Hu S, Dong Y, Zhao X, Zhang L: Insights into the structure-affinity relationships and solvation effects between OfHex1 and inhibitors using molecular dynamics simulations. J Mol Graph Model. 2019 Jul;90:1-8. doi: 10.1016/j.jmgm.2019.03.022. Epub 2019 Mar 27. [PubMed:30939332 ]

Showing NP-Card for TMG-chitotriomycin (NP0007622)

MOL for NP0007622 (TMG-chitotriomycin)

3D MOL for NP0007622 (TMG-chitotriomycin)

3D SDF for NP0007622 (TMG-chitotriomycin)

3D-SDF for NP0007622 (TMG-chitotriomycin)

PDB for NP0007622 (TMG-chitotriomycin)

3D PDB for NP0007622 (TMG-chitotriomycin)

SMILES for NP0007622 (TMG-chitotriomycin)

INCHI for NP0007622 (TMG-chitotriomycin)

Structure for NP0007622 (TMG-chitotriomycin)

3D Structure for NP0007622 (TMG-chitotriomycin)