data_GMN
#

_chem_comp.id                                   GMN
_chem_comp.name                                 
;2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H60 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        GALLAMINE
_chem_comp.pdbx_formal_charge                   3
_chem_comp.pdbx_initial_date                    2002-12-11
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       510.816
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GMN
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1N5M
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
GMN  O2    O2    O  0  1  N  N  N  37.402  24.480   6.987  -1.545  -3.428   7.518  O2    GMN   1  
GMN  C20   C20   C  0  1  Y  N  N  34.457  24.178  10.311  -0.319  -4.326   3.654  C20   GMN   2  
GMN  C21   C21   C  0  1  Y  N  N  34.189  23.434   9.025  -1.163  -3.245   3.884  C21   GMN   3  
GMN  C22   C22   C  0  1  Y  N  N  35.221  23.550   7.881  -1.580  -2.935   5.175  C22   GMN   4  
GMN  C23   C23   C  0  1  Y  N  N  36.451  24.361   8.012  -1.148  -3.716   6.247  C23   GMN   5  
GMN  C24   C24   C  0  1  Y  N  N  36.624  25.039   9.276  -0.302  -4.802   6.022  C24   GMN   6  
GMN  C19   C19   C  0  1  Y  N  N  35.648  24.953  10.408   0.113  -5.107   4.726  C19   GMN   7  
GMN  O1    O1    O  0  1  N  N  N  34.976  22.864   6.684  -2.407  -1.873   5.394  O1    GMN   8  
GMN  O3    O3    O  0  1  N  N  N  32.986  22.654   8.917  -1.579  -2.485   2.822  O3    GMN   9  
GMN  C1    C1    C  0  1  N  N  N       ?       ?       ?  -3.809  -2.127   5.353  C1    GMN  10  
GMN  C2    C2    C  0  1  N  N  N       ?       ?       ?  -4.565  -0.841   5.627  C2    GMN  11  
GMN  C4    C4    C  0  1  N  N  N       ?       ?       ?  -2.742   0.478   4.573  C4    GMN  12  
GMN  C5    C5    C  0  1  N  N  N       ?       ?       ?  -2.457   1.520   3.514  C5    GMN  13  
GMN  C6    C6    C  0  1  N  N  N       ?       ?       ?  -4.612  -0.387   3.184  C6    GMN  14  
GMN  C7    C7    C  0  1  N  N  N       ?       ?       ?  -6.089  -0.717   3.156  C7    GMN  15  
GMN  C8    C8    C  0  1  N  N  N       ?       ?       ?  -5.014   1.459   4.799  C8    GMN  16  
GMN  C9    C9    C  0  1  N  N  N       ?       ?       ?  -4.607   2.053   6.130  C9    GMN  17  
GMN  C10   C10   C  0  1  N  N  N       ?       ?       ?  -1.057  -4.275   8.556  C10   GMN  18  
GMN  C11   C11   C  0  1  N  N  N       ?       ?       ?  -1.591  -3.799   9.893  C11   GMN  19  
GMN  C13   C13   C  0  1  N  N  N       ?       ?       ?  -1.492  -6.118  10.780  C13   GMN  20  
GMN  C14   C14   C  0  1  N  N  N       ?       ?       ?  -0.954  -6.958  11.918  C14   GMN  21  
GMN  C15   C15   C  0  1  N  N  N       ?       ?       ?   0.485  -4.626  10.980  C15   GMN  22  
GMN  C16   C16   C  0  1  N  N  N       ?       ?       ?   0.949  -3.198  11.169  C16   GMN  23  
GMN  C17   C17   C  0  1  N  N  N       ?       ?       ?  -1.545  -4.190  12.347  C17   GMN  24  
GMN  C18   C18   C  0  1  N  N  N       ?       ?       ?  -3.054  -4.290  12.393  C18   GMN  25  
GMN  C25   C25   C  0  1  N  N  N       ?       ?       ?  -0.692  -2.390   1.716  C25   GMN  26  
GMN  C26   C26   C  0  1  N  N  N       ?       ?       ?  -0.889  -1.058   1.020  C26   GMN  27  
GMN  C28   C28   C  0  1  N  N  N       ?       ?       ?  -0.270  -2.128  -1.135  C28   GMN  28  
GMN  C29   C29   C  0  1  N  N  N       ?       ?       ?  -1.709  -2.029  -1.592  C29   GMN  29  
GMN  C30   C30   C  0  1  N  N  N       ?       ?       ?  -0.181   0.345  -0.906  C30   GMN  30  
GMN  C31   C31   C  0  1  N  N  N       ?       ?       ?   0.741   0.417  -2.103  C31   GMN  31  
GMN  C32   C32   C  0  1  N  N  N       ?       ?       ?   1.483  -1.074   0.277  C32   GMN  32  
GMN  C33   C33   C  0  1  N  N  N       ?       ?       ?   1.780   0.071   1.220  C33   GMN  33  
GMN  N3    N3    N  1  1  N  N  N       ?       ?       ?  -4.241   0.152   4.572  N3    GMN  34  
GMN  N12   N12   N  1  1  N  N  N       ?       ?       ?  -1.050  -4.662  10.973  N12   GMN  35  
GMN  N27   N27   N  1  1  N  N  N       ?       ?       ?   0.036  -0.979  -0.186  N27   GMN  36  
GMN  H20   H20   H  0  1  N  N  N  33.763  24.124  11.137   0.008  -4.569   2.647  H20   GMN  37  
GMN  H24   H24   H  0  1  N  N  N  37.509  25.643   9.412   0.038  -5.414   6.854  H24   GMN  38  
GMN  H19   H19   H  0  1  N  N  N  35.852  25.492  11.321   0.771  -5.953   4.551  H19   GMN  39  
GMN  H11   1H1   H  0  1  N  N  N       ?       ?       ?  -4.042  -2.866   6.126  H11   GMN  40  
GMN  H12   2H1   H  0  1  N  N  N       ?       ?       ?  -4.067  -2.547   4.375  H12   GMN  41  
GMN  H21   1H2   H  0  1  N  N  N       ?       ?       ?  -4.275  -0.387   6.578  H21   GMN  42  
GMN  H22   2H2   H  0  1  N  N  N       ?       ?       ?  -5.647  -0.993   5.593  H22   GMN  43  
GMN  H41   1H4   H  0  1  N  N  N       ?       ?       ?  -2.492   0.840   5.574  H41   GMN  44  
GMN  H42   2H4   H  0  1  N  N  N       ?       ?       ?  -2.210  -0.457   4.374  H42   GMN  45  
GMN  H51   1H5   H  0  1  N  N  N       ?       ?       ?  -1.391   1.763   3.499  H51   GMN  46  
GMN  H52   2H5   H  0  1  N  N  N       ?       ?       ?  -2.735   1.158   2.518  H52   GMN  47  
GMN  H53   3H5   H  0  1  N  N  N       ?       ?       ?  -3.013   2.443   3.707  H53   GMN  48  
GMN  H61   1H6   H  0  1  N  N  N       ?       ?       ?  -4.357   0.390   2.459  H61   GMN  49  
GMN  H62   2H6   H  0  1  N  N  N       ?       ?       ?  -3.997  -1.274   3.009  H62   GMN  50  
GMN  H71   1H7   H  0  1  N  N  N       ?       ?       ?  -6.371  -1.104   2.172  H71   GMN  51  
GMN  H72   2H7   H  0  1  N  N  N       ?       ?       ?  -6.339  -1.477   3.904  H72   GMN  52  
GMN  H73   3H7   H  0  1  N  N  N       ?       ?       ?  -6.697   0.172   3.357  H73   GMN  53  
GMN  H81   1H8   H  0  1  N  N  N       ?       ?       ?  -4.770   2.125   3.967  H81   GMN  54  
GMN  H82   2H8   H  0  1  N  N  N       ?       ?       ?  -6.079   1.211   4.775  H82   GMN  55  
GMN  H91   1H9   H  0  1  N  N  N       ?       ?       ?  -5.150   2.986   6.309  H91   GMN  56  
GMN  H92   2H9   H  0  1  N  N  N       ?       ?       ?  -4.831   1.368   6.954  H92   GMN  57  
GMN  H93   3H9   H  0  1  N  N  N       ?       ?       ?  -3.535   2.276   6.154  H93   GMN  58  
GMN  H101  1H10  H  0  0  N  N  N       ?       ?       ?   0.036  -4.219   8.552  H101  GMN  59  
GMN  H102  2H10  H  0  0  N  N  N       ?       ?       ?  -1.357  -5.306   8.345  H102  GMN  60  
GMN  H111  1H11  H  0  0  N  N  N       ?       ?       ?  -2.681  -3.877   9.953  H111  GMN  61  
GMN  H112  2H11  H  0  0  N  N  N       ?       ?       ?  -1.270  -2.778  10.116  H112  GMN  62  
GMN  H131  1H13  H  0  0  N  N  N       ?       ?       ?  -2.586  -6.121  10.757  H131  GMN  63  
GMN  H132  2H13  H  0  0  N  N  N       ?       ?       ?  -1.100  -6.448   9.814  H132  GMN  64  
GMN  H141  1H14  H  0  0  N  N  N       ?       ?       ?  -1.260  -8.001  11.795  H141  GMN  65  
GMN  H142  2H14  H  0  0  N  N  N       ?       ?       ?   0.140  -6.927  11.949  H142  GMN  66  
GMN  H143  3H14  H  0  0  N  N  N       ?       ?       ?  -1.333  -6.605  12.883  H143  GMN  67  
GMN  H151  1H15  H  0  0  N  N  N       ?       ?       ?   0.817  -5.271  11.798  H151  GMN  68  
GMN  H152  2H15  H  0  0  N  N  N       ?       ?       ?   0.820  -5.036  10.024  H152  GMN  69  
GMN  H161  1H16  H  0  0  N  N  N       ?       ?       ?   2.042  -3.154  11.176  H161  GMN  70  
GMN  H162  2H16  H  0  0  N  N  N       ?       ?       ?   0.589  -2.554  10.360  H162  GMN  71  
GMN  H163  3H16  H  0  0  N  N  N       ?       ?       ?   0.588  -2.787  12.118  H163  GMN  72  
GMN  H171  1H17  H  0  0  N  N  N       ?       ?       ?  -1.074  -4.832  13.096  H171  GMN  73  
GMN  H172  2H17  H  0  0  N  N  N       ?       ?       ?  -1.204  -3.159  12.475  H172  GMN  74  
GMN  H181  1H18  H  0  0  N  N  N       ?       ?       ?  -3.425  -3.955  13.367  H181  GMN  75  
GMN  H182  2H18  H  0  0  N  N  N       ?       ?       ?  -3.516  -3.664  11.622  H182  GMN  76  
GMN  H183  3H18  H  0  0  N  N  N       ?       ?       ?  -3.388  -5.321  12.240  H183  GMN  77  
GMN  H251  1H25  H  0  0  N  N  N       ?       ?       ?  -0.925  -3.207   1.026  H251  GMN  78  
GMN  H252  2H25  H  0  0  N  N  N       ?       ?       ?   0.336  -2.512   2.072  H252  GMN  79  
GMN  H261  1H26  H  0  0  N  N  N       ?       ?       ?  -0.627  -0.214   1.665  H261  GMN  80  
GMN  H262  2H26  H  0  0  N  N  N       ?       ?       ?  -1.908  -0.946   0.642  H262  GMN  81  
GMN  H281  1H28  H  0  0  N  N  N       ?       ?       ?   0.427  -2.047  -1.974  H281  GMN  82  
GMN  H282  2H28  H  0  0  N  N  N       ?       ?       ?  -0.083  -3.056  -0.587  H282  GMN  83  
GMN  H291  1H29  H  0  0  N  N  N       ?       ?       ?  -1.946  -2.850  -2.275  H291  GMN  84  
GMN  H292  2H29  H  0  0  N  N  N       ?       ?       ?  -2.398  -2.085  -0.743  H292  GMN  85  
GMN  H293  3H29  H  0  0  N  N  N       ?       ?       ?  -1.893  -1.086  -2.118  H293  GMN  86  
GMN  H301  1H30  H  0  0  N  N  N       ?       ?       ?  -1.233   0.381  -1.202  H301  GMN  87  
GMN  H302  2H30  H  0  0  N  N  N       ?       ?       ?   0.029   1.140  -0.185  H302  GMN  88  
GMN  H311  1H31  H  0  0  N  N  N       ?       ?       ?   0.599   1.364  -2.632  H311  GMN  89  
GMN  H312  2H31  H  0  0  N  N  N       ?       ?       ?   1.791   0.353  -1.799  H312  GMN  90  
GMN  H313  3H31  H  0  0  N  N  N       ?       ?       ?   0.540  -0.397  -2.807  H313  GMN  91  
GMN  H321  1H32  H  0  0  N  N  N       ?       ?       ?   1.600  -2.044   0.768  H321  GMN  92  
GMN  H322  2H32  H  0  0  N  N  N       ?       ?       ?   2.109  -1.034  -0.618  H322  GMN  93  
GMN  H331  1H33  H  0  0  N  N  N       ?       ?       ?   2.819   0.019   1.562  H331  GMN  94  
GMN  H332  2H33  H  0  0  N  N  N       ?       ?       ?   1.635   1.038   0.727  H332  GMN  95  
GMN  H333  3H33  H  0  0  N  N  N       ?       ?       ?   1.132   0.037   2.101  H333  GMN  96  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
GMN  O2   C23   SING  N  N   1  
GMN  O2   C10   SING  N  N   2  
GMN  C20  C21   DOUB  Y  N   3  
GMN  C20  C19   SING  Y  N   4  
GMN  C20  H20   SING  N  N   5  
GMN  C21  C22   SING  Y  N   6  
GMN  C21  O3    SING  N  N   7  
GMN  C22  C23   DOUB  Y  N   8  
GMN  C22  O1    SING  N  N   9  
GMN  C23  C24   SING  Y  N  10  
GMN  C24  C19   DOUB  Y  N  11  
GMN  C24  H24   SING  N  N  12  
GMN  C19  H19   SING  N  N  13  
GMN  O1   C1    SING  N  N  14  
GMN  O3   C25   SING  N  N  15  
GMN  C1   C2    SING  N  N  16  
GMN  C1   H11   SING  N  N  17  
GMN  C1   H12   SING  N  N  18  
GMN  C2   N3    SING  N  N  19  
GMN  C2   H21   SING  N  N  20  
GMN  C2   H22   SING  N  N  21  
GMN  C4   C5    SING  N  N  22  
GMN  C4   N3    SING  N  N  23  
GMN  C4   H41   SING  N  N  24  
GMN  C4   H42   SING  N  N  25  
GMN  C5   H51   SING  N  N  26  
GMN  C5   H52   SING  N  N  27  
GMN  C5   H53   SING  N  N  28  
GMN  C6   C7    SING  N  N  29  
GMN  C6   N3    SING  N  N  30  
GMN  C6   H61   SING  N  N  31  
GMN  C6   H62   SING  N  N  32  
GMN  C7   H71   SING  N  N  33  
GMN  C7   H72   SING  N  N  34  
GMN  C7   H73   SING  N  N  35  
GMN  C8   C9    SING  N  N  36  
GMN  C8   N3    SING  N  N  37  
GMN  C8   H81   SING  N  N  38  
GMN  C8   H82   SING  N  N  39  
GMN  C9   H91   SING  N  N  40  
GMN  C9   H92   SING  N  N  41  
GMN  C9   H93   SING  N  N  42  
GMN  C10  C11   SING  N  N  43  
GMN  C10  H101  SING  N  N  44  
GMN  C10  H102  SING  N  N  45  
GMN  C11  N12   SING  N  N  46  
GMN  C11  H111  SING  N  N  47  
GMN  C11  H112  SING  N  N  48  
GMN  C13  C14   SING  N  N  49  
GMN  C13  N12   SING  N  N  50  
GMN  C13  H131  SING  N  N  51  
GMN  C13  H132  SING  N  N  52  
GMN  C14  H141  SING  N  N  53  
GMN  C14  H142  SING  N  N  54  
GMN  C14  H143  SING  N  N  55  
GMN  C15  C16   SING  N  N  56  
GMN  C15  N12   SING  N  N  57  
GMN  C15  H151  SING  N  N  58  
GMN  C15  H152  SING  N  N  59  
GMN  C16  H161  SING  N  N  60  
GMN  C16  H162  SING  N  N  61  
GMN  C16  H163  SING  N  N  62  
GMN  C17  C18   SING  N  N  63  
GMN  C17  N12   SING  N  N  64  
GMN  C17  H171  SING  N  N  65  
GMN  C17  H172  SING  N  N  66  
GMN  C18  H181  SING  N  N  67  
GMN  C18  H182  SING  N  N  68  
GMN  C18  H183  SING  N  N  69  
GMN  C25  C26   SING  N  N  70  
GMN  C25  H251  SING  N  N  71  
GMN  C25  H252  SING  N  N  72  
GMN  C26  N27   SING  N  N  73  
GMN  C26  H261  SING  N  N  74  
GMN  C26  H262  SING  N  N  75  
GMN  C28  C29   SING  N  N  76  
GMN  C28  N27   SING  N  N  77  
GMN  C28  H281  SING  N  N  78  
GMN  C28  H282  SING  N  N  79  
GMN  C29  H291  SING  N  N  80  
GMN  C29  H292  SING  N  N  81  
GMN  C29  H293  SING  N  N  82  
GMN  C30  C31   SING  N  N  83  
GMN  C30  N27   SING  N  N  84  
GMN  C30  H301  SING  N  N  85  
GMN  C30  H302  SING  N  N  86  
GMN  C31  H311  SING  N  N  87  
GMN  C31  H312  SING  N  N  88  
GMN  C31  H313  SING  N  N  89  
GMN  C32  C33   SING  N  N  90  
GMN  C32  N27   SING  N  N  91  
GMN  C32  H321  SING  N  N  92  
GMN  C32  H322  SING  N  N  93  
GMN  C33  H331  SING  N  N  94  
GMN  C33  H332  SING  N  N  95  
GMN  C33  H333  SING  N  N  96  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
GMN  SMILES            ACDLabs               10.04  "O(c1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)CC[N+](CC)(CC)CC"  
GMN  SMILES_CANONICAL  CACTVS                3.341  "CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC"  
GMN  SMILES            CACTVS                3.341  "CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC"  
GMN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC"  
GMN  SMILES            "OpenEye OEToolkits"  1.5.0  "CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC"  
GMN  InChI             InChI                 1.03   "InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3"  
GMN  InChIKey          InChI                 1.03   OZLPUNFFCJDMJD-UHFFFAOYSA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
GMN  "SYSTEMATIC NAME"  ACDLabs               10.04  "2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium)"  
GMN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[2,6-bis(2-triethylazaniumylethoxy)phenoxy]ethyl-triethyl-azanium"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GMN  "Create component"   2002-12-11  RCSB  
GMN  "Modify descriptor"  2011-06-04  RCSB  
GMN  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GMN
_pdbx_chem_comp_synonyms.name        GALLAMINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
