NP-MRD: Showing NP-Card for Thuggacin cmc C (NP0007071)

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Record Information

Version

2.0

Created at

2020-12-09 03:57:47 UTC

Updated at

2021-07-15 16:56:34 UTC

NP-MRD ID

NP0007071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thuggacin cmc C

Provided By

NPAtlas

Description

Thuggacin cmc C is found in Sorangium.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

 83 84  0  0  0  0            999 V2000
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    5.2267    0.6703   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -5.4686   -0.4738   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -1.6177    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158   -2.7541   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.0161   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -4.3668   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -5.4878   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.1484    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -3.7870   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -4.2952    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -1.5041   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.3632    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -3.1442   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -2.7141    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 12  1  0
 23 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  6
  9 53  1  0
 10 54  1  1
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  6
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  6
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  6
 38 81  1  0
 39 82  1  6
 40 83  1  0
M  END


  Mrv1652307012119093D          

 83 84  0  0  0  0            999 V2000
    8.9977    0.4969   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    0.3143   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    0.9056    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528    1.7026    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    0.6703   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    1.1294    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    2.0424    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.6617   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0701    0.1636   -1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -0.4069    0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6927   -0.0840    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9699   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0358   -0.1355   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.5465   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0999   -2.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    1.9822   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    2.5095   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    2.8633   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    2.6321    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    3.1317    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.5411    2.3595 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    1.7058    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.9179    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    0.8829    0.9535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4368    1.7261    1.5836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4975    2.9193    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    0.7101   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2527    1.8192   -0.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -0.5045   -0.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7418   -1.7809   -0.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6529   -2.5780    0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -2.5299   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -3.8420   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -4.5649   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -4.1187    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -3.6332   -0.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0868   -2.2342    0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4654   -1.8329    1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -2.2105    0.3015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8797   -2.2872    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -0.0844    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107    0.1002   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735    1.5760   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790   -0.2640   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    1.5525    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    1.4054    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    2.7603    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -0.0219   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    1.4972    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    2.8225    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    2.6146    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.5732   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -0.7755   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.2393    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.0926    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.7119    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.9461    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.3967   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    3.4802   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.7325   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    1.8172   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    3.7596   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    3.7544    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -0.0515    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    1.2334    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.9459    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    3.5581    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    0.6381   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149    1.6070   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.4252   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686   -0.4738   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -1.6177    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158   -2.7541   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.0161   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -4.3668   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -5.4878   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.1484    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -3.7870   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -4.2952    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -1.5041   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.3632    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -3.1442   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -2.7141    2.1645 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 12  1  0  0  0  0
 23 19  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  6  0  0  0
  9 53  1  0  0  0  0
 10 54  1  1  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  6  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 20 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  6  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 80  1  6  0  0  0
 38 81  1  0  0  0  0
 39 82  1  6  0  0  0
 40 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])C2=NC(=C([H])S2)\C([H])=C(/C(=O)O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O[H])C([H])([H])[C@@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H43NO8S/c1-6-17(2)12-18(3)26(36)20(5)28-27(37)24(34)11-9-7-8-10-22(33)14-25(35)23(15-32)29-31-21(16-40-29)13-19(4)30(38)39-28/h6-10,12-13,16,20,22-28,32-37H,11,14-15H2,1-5H3/b9-7-,10-8-,17-6+,18-12+,19-13-/t20-,22+,23+,24-,25-,26-,27+,28+/m1/s1

> <INCHI_KEY>
ZDVFERBMHUKMTB-UZYSHKBXSA-N

> <FORMULA>
C30H43NO8S

> <MOLECULAR_WEIGHT>
577.73

> <EXACT_MASS>
577.270938523

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.09977305886888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6S,7S,8R,10Z,12Z,14R,16R,17S)-7,8,14,16-tetrahydroxy-6-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-(hydroxymethyl)-3-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.109190622

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.923266263364319

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06216795000606

> <JCHEM_PKA_STRONGEST_BASIC>
2.0379196083244886

> <JCHEM_POLAR_SURFACE_AREA>
160.57

> <JCHEM_REFRACTIVITY>
158.61849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6S,7S,8R,10Z,12Z,14R,16R,17S)-7,8,14,16-tetrahydroxy-6-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-(hydroxymethyl)-3-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    8.9977    0.4969   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    0.3143   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    0.9056    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528    1.7026    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    0.6703   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    1.1294    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    2.0424    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.6617   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0701    0.1636   -1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -0.4069    0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6927   -0.0840    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9699   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0358   -0.1355   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    0.5465   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0999   -2.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    1.9822   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3035    2.8633   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    2.6321    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    3.1317    1.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.5411    2.3595 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    1.7058    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.9179    0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    0.8829    0.9535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4368    1.7261    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    2.9193    0.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554    0.7101   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2527    1.8192   -0.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -0.5045   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418   -1.7809   -0.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6529   -2.5780    0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -2.5299   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -3.8420   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -4.5649   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -4.1187    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -3.6332   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -2.2342    0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4654   -1.8329    1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -2.2105    0.3015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8797   -2.2872    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -0.0844    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107    0.1002   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735    1.5760   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790   -0.2640   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    1.5525    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    1.4054    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    2.7603    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -0.0219   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    1.4972    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    2.8225    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558    2.6146    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.5732   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -0.7755   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.2393    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.0926    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.7119    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.9461    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.3967   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    3.4802   -3.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.7325   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    1.8172   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    3.7596   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    3.7544    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758   -0.0515    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    1.2334    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.9459    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    3.5581    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    0.6381   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149    1.6070   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.4252   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686   -0.4738   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -1.6177    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4158   -2.7541   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.0161   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -4.3668   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -5.4878   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -4.1484    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -3.7870   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -4.2952    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -1.5041   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.3632    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -3.1442   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -2.7141    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 12  1  0
 23 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
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  4 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
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  8 52  1  6
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 10 54  1  1
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  6
 17 59  1  0
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 20 63  1  0
 24 64  1  1
 25 65  1  0
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 27 68  1  6
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  6
 38 81  1  0
 39 82  1  6
 40 83  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       8.998   0.497  -0.195  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.576   0.314  -0.578  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.585   0.906   0.158  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.053   1.703   1.313  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.227   0.670  -0.229  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.102   1.129   0.278  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.146   2.042   1.423  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.804   0.662  -0.308  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.070   0.164  -1.579  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.096  -0.407   0.475  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.693  -0.084   1.856  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.957  -0.970  -0.368  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.036  -0.136  -0.730  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.553   0.547  -1.745  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.349   0.100  -2.680  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.265   1.982  -1.944  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.093   2.510  -3.317  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.304   2.863  -0.956  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.184   2.632   0.225  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.939   3.132   1.481  0.00  0.00           C+0
HETATM   21  S   UNK     0      -2.283   2.541   2.360  0.00  0.00           S+0
HETATM   22  C   UNK     0      -3.066   1.706   1.096  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.268   1.918   0.076  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.328   0.883   0.954  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.437   1.726   1.584  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.497   2.919   0.871  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.555   0.710  -0.513  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.253   1.819  -0.983  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.349  -0.504  -0.892  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.742  -1.781  -0.434  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.653  -2.578   0.259  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.193  -2.530  -1.613  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.037  -3.842  -1.559  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.747  -4.565  -0.344  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.784  -4.119   0.445  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.503  -3.633  -0.004  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.087  -2.234   0.320  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.465  -1.833   1.590  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.434  -2.211   0.302  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.880  -2.287   1.617  0.00  0.00           O+0
HETATM   41  H   UNK     0       9.271  -0.084   0.699  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.611   0.100  -1.023  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.274   1.576  -0.127  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.279  -0.264  -1.414  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.508   1.553   2.246  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.156   1.405   1.532  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.137   2.760   1.070  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.112  -0.022  -1.115  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.243   1.497   2.356  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.937   2.822   1.307  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.156   2.615   1.374  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.159   1.573  -0.398  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.370  -0.776  -1.580  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.866  -1.239   0.563  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.570  -0.093   2.009  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.204  -0.712   2.649  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.972   0.946   2.121  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.551  -1.397  -1.263  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.456   3.480  -3.505  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.160   2.732  -3.385  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.279   1.817  -4.097  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.311   3.760  -1.009  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.090   3.754   1.825  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.176  -0.052   1.509  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.415   1.233   1.510  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.150   1.946   2.644  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.144   3.558   1.267  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.589   0.638  -1.061  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.215   1.607  -1.088  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.376  -0.425  -0.476  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.469  -0.474  -1.997  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.894  -1.618   0.255  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.416  -2.754  -0.369  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.918  -2.016  -2.518  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.158  -4.367  -2.495  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.316  -5.488  -0.076  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.009  -4.148   1.526  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.304  -3.787  -1.099  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.716  -4.295   0.481  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.382  -1.504  -0.465  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.167  -2.363   1.996  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.791  -3.144  -0.255  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.164  -2.714   2.164  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   45   46   47                                             
CONECT    5    3    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   49   50   51                                             
CONECT    8    6    9   10   52                                             
CONECT    9    8   53                                                       
CONECT   10    8   11   12   54                                             
CONECT   11   10   55   56   57                                             
CONECT   12   10   13   39   58                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   59   60   61                                             
CONECT   18   16   19   62                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   63                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   19                                                       
CONECT   24   22   25   27   64                                             
CONECT   25   24   26   65   66                                             
CONECT   26   25   67                                                       
CONECT   27   24   28   29   68                                             
CONECT   28   27   69                                                       
CONECT   29   27   30   70   71                                             
CONECT   30   29   31   32   72                                             
CONECT   31   30   73                                                       
CONECT   32   30   33   74                                                  
CONECT   33   32   34   75                                                  
CONECT   34   33   35   76                                                  
CONECT   35   34   36   77                                                  
CONECT   36   35   37   78   79                                             
CONECT   37   36   38   39   80                                             
CONECT   38   37   81                                                       
CONECT   39   37   40   12   82                                             
CONECT   40   39   83                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

RDKit          3D

83 84  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₃NO₈S

Average Mass

577.7300 Da

Monoisotopic Mass

577.27094 Da

IUPAC Name

(2Z,6S,7S,8R,10Z,12Z,14R,16R,17S)-7,8,14,16-tetrahydroxy-6-[(2R,3S,4E,6E)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-(hydroxymethyl)-3-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)\C=C(/C)C(O)C(C)C1OC(=O)\C(C)=C/C2=CSC(=N2)C(CO)C(O)CC(O)\C=C/C=C\CC(O)C1O

InChI Identifier

InChI=1S/C30H43NO8S/c1-6-17(2)12-18(3)26(36)20(5)28-27(37)24(34)11-9-7-8-10-22(33)14-25(35)23(15-32)29-31-21(16-40-29)13-19(4)30(38)39-28/h6-10,12-13,16,20,22-28,32-37H,11,14-15H2,1-5H3/b9-7-,10-8-,17-6+,18-12+,19-13-

InChI Key

ZDVFERBMHUKMTB-UZYSHKBXSA-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
Sorangium	NPAtlas	17506044

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	2.14	ALOGPS
logP	2.11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	2.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	160.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.62 m³·mol⁻¹	ChemAxon
Polarizability	62.1 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

Not Available

References

General References

Showing NP-Card for Thuggacin cmc C (NP0007071)

MOL for NP0007071 (Thuggacin cmc C)

3D MOL for NP0007071 (Thuggacin cmc C)

3D SDF for NP0007071 (Thuggacin cmc C)

3D-SDF for NP0007071 (Thuggacin cmc C)

PDB for NP0007071 (Thuggacin cmc C)

3D PDB for NP0007071 (Thuggacin cmc C)

SMILES for NP0007071 (Thuggacin cmc C)

INCHI for NP0007071 (Thuggacin cmc C)

Structure for NP0007071 (Thuggacin cmc C)

3D Structure for NP0007071 (Thuggacin cmc C)