NP-MRD: Showing NP-Card for 8-O-(4-toluenesulfonyl)manzamine A (NP0033189)

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Record Information

Version

1.0

Created at

2021-06-19 23:48:09 UTC

Updated at

2021-06-30 00:02:49 UTC

NP-MRD ID

NP0033189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-O-(4-toluenesulfonyl)manzamine A

Provided By

JEOL Database JEOL Logo

Description

8-O-(4-toluenesulfonyl)manzamine A belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. 8-O-(4-toluenesulfonyl)manzamine A is found in Acanthostrongylophora. It was first documented in 2007 (Hamann, M., et al.). Based on a literature review very few articles have been published on 8-O-(4-toluenesulfonyl)manzamine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101483D          

102110  0  0  0  0            999 V2000
    1.8098   -3.0506   -4.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -3.8197   -3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -3.1423   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -3.8478   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -5.2403   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -6.1411    0.8510 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.2950   -5.3308    1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -7.4966    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -6.1538    1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -6.7195    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -8.1039    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -8.6637   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -7.8515   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -6.4528   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -5.9200    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -4.5573    0.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -4.1896   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.9346   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.7233   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.3884   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -0.3382    0.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7303   -1.1867    0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.5780   -0.7230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4616    1.5418   -1.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1595    2.9894   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    3.9462   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    3.8201   -0.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7523    4.4437    0.9523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1946    4.1874    1.4304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3234    2.9854    2.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8145    1.7655    1.7676 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8009    1.0832    0.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0892    0.0317    0.1017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1862   -0.9267    0.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3161   -0.1931    1.9833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6752   -1.1357    3.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4498   -0.3635    3.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6729   -0.0456    5.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    1.1273    5.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.5012    5.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9113    2.8578    4.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6497    1.8716    3.9068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9392    1.5368    2.5891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2887    0.7618    2.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    0.4991    1.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2390    0.8207    2.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1349   -2.8505   -1.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -3.9813   -1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -5.2568   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -5.3602   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -5.9323   -1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -5.2176   -3.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -2.1271   -4.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -3.6369   -5.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -2.7960   -4.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5728   -3.3027    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -8.7589    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -9.7433   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -8.3004   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -3.9040    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9667   -0.0594   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.1226   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182    1.3070   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    1.3910   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    3.2917   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    4.9499   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    2.7792   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    4.3441   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    5.5293    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    4.0959    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5322    5.0736    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    3.2358    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626    2.8679    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.6225    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    1.7838    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    0.5406   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -0.5385   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -1.6114    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -2.0594    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.4328    3.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -1.0288    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.9375    5.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    1.0974    6.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    3.2240    5.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.6468    4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9555    5.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    3.8499    4.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.9532    4.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218    2.3195    3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    1.0353    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    2.4826    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    1.4598    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.2918    3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.3651    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187   -3.8326   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -6.1256   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7181   -5.7580   -3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0  0  0  0
 19 20  2  0  0  0  0
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  6  7  2  0  0  0  0
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M  END

     RDKit          3D

102110  0  0  0  0  0  0  0  0999 V2000
    1.8098   -3.0506   -4.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -3.8197   -3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -3.1423   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -3.8478   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -5.2403   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -6.1411    0.8510 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.2950   -5.3308    1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -7.4966    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101483D          

102110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0033189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])=C(C3=C4N([H])C5=C(C([H])=C([H])C([H])=C5O[S](=O)(=O)C5=C([H])C([H])=C(C([H])=C5[H])C([H])([H])[H])C4=C([H])C([H])=N3)[C@]3([H])C([H])([H])C([H])([H])[N@](C([H])([H])[C@@]33C([H])([H])[C@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N4[C@@]13[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H50N4O4S/c1-30-16-18-32(19-17-30)52(49,50)51-37-15-12-14-33-34-20-23-44-39(40(34)45-38(33)37)35-28-43(48)22-9-5-2-3-6-10-24-46-26-21-36(35)42(29-46)27-31-13-8-4-7-11-25-47(31)41(42)43/h2,5,8,12-20,23,28,31,36,41,45,48H,3-4,6-7,9-11,21-22,24-27,29H2,1H3/b5-2-,13-8-/t31-,36-,41+,42-,43-/m0/s1

> <INCHI_KEY>
YYODILDWWWVNHZ-PPDYSKKASA-N

> <FORMULA>
C43H50N4O4S

> <MOLECULAR_WEIGHT>
718.96

> <EXACT_MASS>
718.35527728

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.91821637894309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,4R,5Z,12R,13S,16Z,22R)-13-hydroxy-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl 4-methylbenzene-1-sulfonate

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
7.0928375469392435

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.759241699920445

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.564633463190797

> <JCHEM_PKA_STRONGEST_BASIC>
10.873851782749881

> <JCHEM_POLAR_SURFACE_AREA>
98.75999999999999

> <JCHEM_REFRACTIVITY>
209.49789999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,4R,5Z,12R,13S,16Z,22R)-13-hydroxy-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl 4-methylbenzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102110  0  0  0  0  0  0  0  0999 V2000
    1.8098   -3.0506   -4.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 81  1  0
 32 78  1  0
 32 79  1  0
 46 97  1  0
 46 98  1  0
 30 76  1  0
 30 77  1  0
 29 74  1  0
 29 75  1  0
 28 72  1  0
 28 73  1  0
 27 70  1  0
 27 71  1  0
 26 69  1  0
 24 66  1  0
 24 67  1  0
 36 83  1  0
 36 84  1  0
 22 63  1  0
 20 62  1  0
 23 64  1  0
 23 65  1  0
 51101  1  0
  4 57  1  0
  3 56  1  0
 52102  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.810  -3.051  -4.339  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.013  -3.820  -3.067  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.248  -3.142  -1.863  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.391  -3.848  -0.668  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.289  -5.240  -0.678  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.460  -6.141   0.851  0.00  0.00           S+0
HETATM    7  O   UNK     0       3.295  -5.331   1.720  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.864  -7.497   0.522  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.951  -6.154   1.489  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.074  -6.720   0.774  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.172  -8.104   0.619  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.226  -8.664  -0.100  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.217  -7.851  -0.664  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.154  -6.453  -0.491  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.087  -5.920   0.232  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.263  -4.557   0.265  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.401  -4.190  -0.416  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.974  -2.935  -0.632  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.369  -1.723  -0.070  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.111  -1.388  -0.397  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.291  -0.338   0.294  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.730  -1.187   0.871  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.436   0.578  -0.723  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.462   1.542  -1.518  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.160   2.989  -1.225  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.992   3.946  -0.778  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.449   3.820  -0.419  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.752   4.444   0.952  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.195   4.187   1.430  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.323   2.985   2.385  0.00  0.00           C+0
HETATM   31  N   UNK     0      -3.814   1.766   1.768  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.801   1.083   0.939  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.089   0.032   0.102  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.186  -0.927   0.917  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.316  -0.193   1.983  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.675  -1.136   3.028  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.450  -0.364   3.588  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.673  -0.046   5.050  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.703   1.127   5.707  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.536   2.501   5.130  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.911   2.858   4.813  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.650   1.872   3.907  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.939   1.537   2.589  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.289   0.762   2.672  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.045   0.499   1.417  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.239   0.821   2.727  0.00  0.00           C+0
HETATM   47  N   UNK     0      -4.135  -2.850  -1.318  0.00  0.00           N+0
HETATM   48  C   UNK     0      -4.693  -3.981  -1.800  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.175  -5.257  -1.632  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.982  -5.360  -0.902  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.065  -5.932  -1.871  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.914  -5.218  -3.060  0.00  0.00           C+0
HETATM   53  H   UNK     0       2.398  -2.127  -4.335  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.132  -3.637  -5.206  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.752  -2.796  -4.457  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.319  -2.057  -1.847  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.573  -3.303   0.256  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.578  -8.759   1.058  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.283  -9.743  -0.220  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.035  -8.300  -1.220  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.638  -3.904   0.720  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.579  -1.981  -1.141  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.082  -0.706   1.634  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.967  -0.059  -1.445  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.243   1.123  -0.219  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.518   1.307  -1.386  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.261   1.391  -2.586  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.865   3.292  -1.444  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.581   4.950  -0.667  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.768   2.779  -0.444  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.036   4.344  -1.183  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.609   5.529   0.869  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.034   4.096   1.705  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.872   4.083   0.575  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.532   5.074   1.983  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.744   3.236   3.283  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.363   2.868   2.716  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.589   0.623   1.548  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.294   1.784   0.255  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.498   0.541  -0.669  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.854  -0.539  -0.438  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.847  -1.611   1.470  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.324  -2.059   2.552  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.397  -1.433   3.798  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.421  -1.029   3.544  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.803  -0.938   5.665  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.860   1.097   6.784  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.919   3.224   5.862  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.165   2.647   4.248  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.476   2.955   5.749  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.926   3.850   4.344  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.891   0.953   4.455  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.622   2.320   3.661  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.688   1.035   1.971  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.716   2.483   2.079  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.341   1.460   0.992  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.030   0.292   3.277  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.674   1.365   3.482  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.619  -3.833  -2.351  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.678  -6.126  -2.038  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.990  -7.018  -1.883  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.718  -5.758  -3.984  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3   52    1                                                  
CONECT    3    4    2   56                                                  
CONECT    4    5    3   57                                                  
CONECT    5    6   51    4                                                  
CONECT    6    9    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10   15   11    9                                                  
CONECT   11   10   12   58                                                  
CONECT   12   11   13   59                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15   50                                                  
CONECT   15   10   14   16                                                  
CONECT   16   17   15   61                                                  
CONECT   17   50   16   18                                                  
CONECT   18   17   19   47                                                  
CONECT   19   20   18   34                                                  
CONECT   20   19   21   62                                                  
CONECT   21   45   20   23   22                                             
CONECT   22   21   63                                                       
CONECT   23   21   24   64   65                                             
CONECT   24   25   23   66   67                                             
CONECT   25   26   24   68                                                  
CONECT   26   25   27   69                                                  
CONECT   27   28   26   70   71                                             
CONECT   28   29   27   72   73                                             
CONECT   29   30   28   74   75                                             
CONECT   30   31   29   76   77                                             
CONECT   31   32   46   30                                                  
CONECT   32   33   31   78   79                                             
CONECT   33   34   32   80   81                                             
CONECT   34   35   33   19   82                                             
CONECT   35   45   34   46   36                                             
CONECT   36   35   37   83   84                                             
CONECT   37   38   44   36   85                                             
CONECT   38   39   37   86                                                  
CONECT   39   40   38   87                                                  
CONECT   40   41   39   88   89                                             
CONECT   41   40   42   90   91                                             
CONECT   42   43   41   92   93                                             
CONECT   43   44   42   94   95                                             
CONECT   44   37   45   43                                                  
CONECT   45   35   21   44   96                                             
CONECT   46   35   31   97   98                                             
CONECT   47   48   18                                                       
CONECT   48   47   49   99                                                  
CONECT   49   48   50  100                                                  
CONECT   50   49   17   14                                                  
CONECT   51    5   52  101                                                  
CONECT   52    2   51  102                                                  
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   51                                                            
CONECT  102   52                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  220    0
END

RDKit          3D

102110  0  0  0  0  0  0  0  0999 V2000
    1.8098   -3.0506   -4.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -3.8197   -3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480   -3.1423   -1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -3.8478   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -5.2403   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600   -6.1411    0.8510 S   0  0  2  0  0  6  0  0  0  0  0  0
    3.2950   -5.3308    1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -7.4966    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -6.1538    1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -6.7195    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -8.1039    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -8.6637   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -7.8515   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -6.4528   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -5.9200    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9740   -2.9346   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.7233   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.3884   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -0.3382    0.2936 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7303   -1.1867    0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.5780   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    1.5418   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    2.9894   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    3.9462   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    3.8201   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    4.4437    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946    4.1874    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    2.9854    2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    1.7655    1.7676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009    1.0832    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.0317    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.9267    0.9171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3161   -0.1931    1.9833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6752   -1.1357    3.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.3635    3.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6729   -0.0456    5.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    1.1273    5.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.5012    5.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    2.8578    4.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.8716    3.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    1.5368    2.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    0.7618    2.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    0.4991    1.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2390    0.8207    2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349   -2.8505   -1.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -3.9813   -1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -5.2568   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -5.3602   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -5.9323   -1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3237   -2.0594    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -1.4328    3.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -1.0288    3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.9375    5.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9260    3.8499    4.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.9532    4.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7164    2.4826    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    1.4598    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6738    1.3651    3.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187   -3.8326   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -6.1256   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -7.0175   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -5.7580   -3.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
8-O-(4-Toluenesulphonyl)manzamine a	Generator

Chemical Formula

C₄₃H₅₀N₄O₄S

Average Mass

718.9600 Da

Monoisotopic Mass

718.35528 Da

IUPAC Name

1-[(1R,2R,4R,5Z,12R,13S,16Z,22R)-13-hydroxy-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl 4-methylbenzene-1-sulfonate

Traditional Name

1-[(1R,2R,4R,5Z,12R,13S,16Z,22R)-13-hydroxy-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl 4-methylbenzenesulfonate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])=C(C3=C4N([H])C5=C(C([H])=C([H])C([H])=C5O[S](=O)(=O)C5=C([H])C([H])=C(C([H])=C5[H])C([H])([H])[H])C4=C([H])C([H])=N3)[C@]3([H])C([H])([H])C([H])([H])[N@](C([H])([H])[C@@]33C([H])([H])[C@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])N4[C@@]13[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C43H50N4O4S/c1-30-16-18-32(19-17-30)52(49,50)51-37-15-12-14-33-34-20-23-44-39(40(34)45-38(33)37)35-28-43(48)22-9-5-2-3-6-10-24-46-26-21-36(35)42(29-46)27-31-13-8-4-7-11-25-47(31)41(42)43/h2,5,8,12-20,23,28,31,36,41,45,48H,3-4,6-7,9-11,21-22,24-27,29H2,1H3/b5-2-,13-8-/t31-,36-,41+,42-,43-/m0/s1

InChI Key

YYODILDWWWVNHZ-PPDYSKKASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acanthostrongylophora	JEOL database	Hamann, M., et al, J. Nat. Prod. 70, 1397 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Benzenesulfonate ester
P-methylbenzenesulfonate
Azaspirodecane
Benzenesulfonate
Tosyl compound
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Indole
Indole or derivatives
Toluene
Monocyclic benzene moiety
Piperidine
Pyridine
Organosulfonic acid ester
Benzenoid
N-alkylpyrrolidine
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrrolidine
Pyrrole
Tertiary alcohol
Sulfonyl
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.6	ALOGPS
logP	7.09	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	10.87	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	209.5 m³·mol⁻¹	ChemAxon
Polarizability	78.92 Å³	ChemAxon
Number of Rings	9	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101437199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hamann, M., et al. (2007). Hamann, M., et al, J. Nat. Prod. 70, 1397 (2007). J. Nat. Prod..

Showing NP-Card for 8-O-(4-toluenesulfonyl)manzamine A (NP0033189)

MOL for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

3D MOL for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

3D SDF for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

3D-SDF for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

PDB for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

3D PDB for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

SMILES for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

INCHI for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

Structure for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)

3D Structure for NP0033189 (8-O-(4-toluenesulfonyl)manzamine A)