data_6FE
#

_chem_comp.id                                   6FE
_chem_comp.name                                 "4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H28 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "MALACHITE GREEN DERIVATIVE MG-2P"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-07-27
_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                       360.492
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6FE
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       5AAO
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
6FE  C1    C1    C  0  1  N  N  N   1.736  -27.663  -101.300   1.632   5.274  -1.120  C1    6FE   1  
6FE  N1    N1    N  0  1  N  N  N   2.022  -26.337  -101.816   2.334   4.024  -0.798  N1    6FE   2  
6FE  C2    C2    C  0  1  N  N  N   1.273  -25.813  -102.942   3.778   4.155  -1.034  C2    6FE   3  
6FE  C3    C3    C  0  1  N  N  N   3.062  -25.533  -101.207   2.062   3.608   0.584  C3    6FE   4  
6FE  C4    C4    C  0  1  N  N  N   3.574  -25.878   -99.967   2.798   2.335   0.858  C4    6FE   5  
6FE  C5    C5    C  0  1  N  N  N   4.567  -25.105   -99.387   2.202   1.152   0.908  C5    6FE   6  
6FE  C6    C6    C  0  1  N  N  S   5.041  -23.986  -100.054   0.744   1.066   0.698  C6    6FE   7  
6FE  C7    C7    C  0  1  N  N  N   6.137  -23.116   -99.452   0.133  -0.141   0.405  C7    6FE   8  
6FE  C8    C8    C  0  1  Y  N  N   5.850  -21.654   -99.113   0.943  -1.371   0.295  C8    6FE   9  
6FE  C9    C9    C  0  1  Y  N  N   6.750  -20.686   -99.531   0.762  -2.412   1.210  C9    6FE  10  
6FE  C10   C10   C  0  1  Y  N  N   6.524  -19.352   -99.241   1.520  -3.558   1.105  C10   6FE  11  
6FE  C11   C11   C  0  1  Y  N  N   5.392  -18.988   -98.530   2.462  -3.679   0.091  C11   6FE  12  
6FE  O1    O1    O  0  1  N  N  N   5.151  -17.641   -98.230   3.207  -4.811  -0.010  O1    6FE  13  
6FE  C12   C12   C  0  1  N  N  N   5.671  -16.748   -99.175   4.157  -4.870  -1.076  C12   6FE  14  
6FE  C28   C28   C  0  1  Y  N  N   4.489  -19.952   -98.113   2.644  -2.647  -0.821  C28   6FE  15  
6FE  C29   C29   C  0  1  Y  N  N   4.716  -21.290   -98.402   1.887  -1.500  -0.726  C29   6FE  16  
6FE  C30   C30   C  0  1  Y  N  N   7.381  -23.769   -98.860  -1.327  -0.199   0.200  C30   6FE  17  
6FE  C31   C31   C  0  1  Y  N  N   7.943  -23.270   -97.697  -1.847  -0.540  -1.052  C31   6FE  18  
6FE  C32   C32   C  0  1  Y  N  N   9.079  -23.858   -97.170  -3.210  -0.594  -1.239  C32   6FE  19  
6FE  C33   C33   C  0  1  Y  N  N   9.648  -24.946   -97.807  -4.070  -0.307  -0.183  C33   6FE  20  
6FE  N6    N6    N  0  1  N  N  N  10.839  -25.557   -97.266  -5.450  -0.362  -0.376  N6    6FE  21  
6FE  C34   C34   C  0  1  N  N  N  11.206  -26.901   -97.663  -5.994  -0.596  -1.716  C34   6FE  22  
6FE  C35   C35   C  0  1  N  N  N  11.672  -24.804   -96.347  -6.356  -0.184   0.761  C35   6FE  23  
6FE  C36   C36   C  0  1  Y  N  N   9.092  -25.444   -98.972  -3.557   0.033   1.064  C36   6FE  24  
6FE  C37   C37   C  0  1  Y  N  N   7.958  -24.853   -99.501  -2.194   0.083   1.260  C37   6FE  25  
6FE  C38   C38   C  0  1  N  N  N   4.528  -23.646  -101.294  -0.040   2.310   0.814  C38   6FE  26  
6FE  C39   C39   C  0  1  N  N  N   3.536  -24.417  -101.871   0.582   3.479   0.766  C39   6FE  27  
6FE  H11C  H11C  H  0  0  N  N  N   2.403  -27.879  -100.452   1.851   5.558  -2.149  H11C  6FE  28  
6FE  H12C  H12C  H  0  0  N  N  N   0.690  -27.708  -100.963   0.558   5.128  -1.004  H12C  6FE  29  
6FE  H13C  H13C  H  0  0  N  N  N   1.898  -28.408  -102.093   1.967   6.062  -0.446  H13C  6FE  30  
6FE  H21C  H21C  H  0  0  N  N  N   1.633  -24.802  -103.184   4.178   4.952  -0.407  H21C  6FE  31  
6FE  H22C  H22C  H  0  0  N  N  N   1.413  -26.470  -103.813   4.273   3.216  -0.788  H22C  6FE  32  
6FE  H23C  H23C  H  0  0  N  N  N   0.205  -25.770  -102.683   3.955   4.395  -2.082  H23C  6FE  33  
6FE  H3    H3    H  0  1  N  N  N   3.829  -26.151  -101.697   2.431   4.379   1.261  H3    6FE  34  
6FE  H4    H4    H  0  1  N  N  N   3.199  -26.750   -99.452   3.864   2.382   1.023  H4    6FE  35  
6FE  H39   H39   H  0  1  N  N  N   3.133  -24.149  -102.836  -0.005   4.380   0.863  H39   6FE  36  
6FE  H5    H5    H  0  1  N  N  N   4.969  -25.373   -98.421   2.779   0.259   1.099  H5    6FE  37  
6FE  H38   H38   H  0  1  N  N  N   4.904  -22.776  -101.812  -1.113   2.268   0.936  H38   6FE  38  
6FE  H9    H9    H  0  1  N  N  N   7.631  -20.974  -100.085   0.031  -2.319   1.999  H9    6FE  39  
6FE  H29   H29   H  0  1  N  N  N   4.014  -22.043   -98.075   2.026  -0.700  -1.438  H29   6FE  40  
6FE  H10   H10   H  0  1  N  N  N   7.226  -18.599   -99.567   1.382  -4.363   1.811  H10   6FE  41  
6FE  H28   H28   H  0  1  N  N  N   3.607  -19.662   -97.562   3.378  -2.746  -1.608  H28   6FE  42  
6FE  H121  H121  H  0  0  N  N  N   5.442  -15.716   -98.870   4.683  -5.824  -1.041  H121  6FE  43  
6FE  H122  H122  H  0  0  N  N  N   6.761  -16.877   -99.240   3.639  -4.774  -2.030  H122  6FE  44  
6FE  H123  H123  H  0  0  N  N  N   5.218  -16.949  -100.157   4.874  -4.056  -0.969  H123  6FE  45  
6FE  H31   H31   H  0  1  N  N  N   7.494  -22.422   -97.201  -1.179  -0.762  -1.872  H31   6FE  46  
6FE  H37   H37   H  0  1  N  N  N   7.523  -25.236  -100.412  -1.797   0.343   2.230  H37   6FE  47  
6FE  H32   H32   H  0  1  N  N  N   9.520  -23.469   -96.264  -3.612  -0.858  -2.206  H32   6FE  48  
6FE  H36   H36   H  0  1  N  N  N   9.542  -26.292   -99.467  -4.227   0.255   1.881  H36   6FE  49  
6FE  H341  H341  H  0  0  N  N  N  12.135  -27.194   -97.152  -6.112  -1.668  -1.878  H341  6FE  50  
6FE  H342  H342  H  0  0  N  N  N  10.400  -27.597   -97.387  -6.963  -0.106  -1.806  H342  6FE  51  
6FE  H343  H343  H  0  0  N  N  N  11.361  -26.932   -98.752  -5.310  -0.190  -2.462  H343  6FE  52  
6FE  H351  H351  H  0  0  N  N  N  12.529  -25.421   -96.039  -5.778   0.067   1.650  H351  6FE  53  
6FE  H352  H352  H  0  0  N  N  N  12.036  -23.893   -96.845  -7.058   0.621   0.544  H352  6FE  54  
6FE  H353  H353  H  0  0  N  N  N  11.082  -24.527   -95.461  -6.907  -1.109   0.935  H353  6FE  55  
#   #
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
6FE  C1   N1    SING  N  N   1  
6FE  N1   C2    SING  N  N   2  
6FE  N1   C3    SING  N  N   3  
6FE  C3   C4    SING  N  N   4  
6FE  C3   C39   SING  N  N   5  
6FE  C4   C5    DOUB  N  N   6  
6FE  C5   C6    SING  N  N   7  
6FE  C6   C7    DOUB  N  N   8  
6FE  C6   C38   SING  N  N   9  
6FE  C7   C8    SING  N  N  10  
6FE  C7   C30   SING  N  N  11  
6FE  C8   C9    SING  Y  N  12  
6FE  C8   C29   DOUB  Y  N  13  
6FE  C9   C10   DOUB  Y  N  14  
6FE  C10  C11   SING  Y  N  15  
6FE  C11  O1    SING  N  N  16  
6FE  C11  C28   DOUB  Y  N  17  
6FE  O1   C12   SING  N  N  18  
6FE  C28  C29   SING  Y  N  19  
6FE  C30  C31   SING  Y  N  20  
6FE  C30  C37   DOUB  Y  N  21  
6FE  C31  C32   DOUB  Y  N  22  
6FE  C32  C33   SING  Y  N  23  
6FE  C33  N6    SING  N  N  24  
6FE  C33  C36   DOUB  Y  N  25  
6FE  N6   C34   SING  N  N  26  
6FE  N6   C35   SING  N  N  27  
6FE  C36  C37   SING  Y  N  28  
6FE  C38  C39   DOUB  N  N  29  
6FE  C1   H11C  SING  N  N  30  
6FE  C1   H12C  SING  N  N  31  
6FE  C1   H13C  SING  N  N  32  
6FE  C2   H21C  SING  N  N  33  
6FE  C2   H22C  SING  N  N  34  
6FE  C2   H23C  SING  N  N  35  
6FE  C3   H3    SING  N  N  36  
6FE  C4   H4    SING  N  N  37  
6FE  C39  H39   SING  N  N  38  
6FE  C5   H5    SING  N  N  39  
6FE  C38  H38   SING  N  N  40  
6FE  C9   H9    SING  N  N  41  
6FE  C29  H29   SING  N  N  42  
6FE  C10  H10   SING  N  N  43  
6FE  C28  H28   SING  N  N  44  
6FE  C12  H121  SING  N  N  45  
6FE  C12  H122  SING  N  N  46  
6FE  C12  H123  SING  N  N  47  
6FE  C31  H31   SING  N  N  48  
6FE  C37  H37   SING  N  N  49  
6FE  C32  H32   SING  N  N  50  
6FE  C36  H36   SING  N  N  51  
6FE  C34  H341  SING  N  N  52  
6FE  C34  H342  SING  N  N  53  
6FE  C34  H343  SING  N  N  54  
6FE  C35  H351  SING  N  N  55  
6FE  C35  H352  SING  N  N  56  
6FE  C35  H353  SING  N  N  57  
#   #
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
6FE  InChI             InChI                 1.03   "InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1"  
6FE  InChIKey          InChI                 1.03   FEUHGUIYUWEJCH-JHGYQWQCSA-N  
6FE  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)[C](=[C@]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C"  
6FE  SMILES            CACTVS                3.385  "COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C"  
6FE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)N(C)C)c3ccc(cc3)OC"  
6FE  SMILES            "OpenEye OEToolkits"  1.7.6  "CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)N(C)C)c3ccc(cc3)OC"  
#
_pdbx_chem_comp_identifier.comp_id          6FE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.7.6
_pdbx_chem_comp_identifier.identifier       "4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6FE  "Create component"  2015-07-27  EBI   
6FE  "Initial release"   2016-02-03  RCSB  
6FE  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6FE
_pdbx_chem_comp_synonyms.name        "MALACHITE GREEN DERIVATIVE MG-2P"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
