data_EYE
#

_chem_comp.id                                   EYE
_chem_comp.name                                 "[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H23 N2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2018-05-04
_chem_comp.pdbx_modified_date                   2019-05-17
_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                       335.486
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EYE
_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       6GGE
_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
EYE  N1   N1   N  0  1  Y  N  N  124.702  103.421  -42.543  -0.788   1.669  -0.247  N1   EYE   1  
EYE  C1   C1   C  0  1  Y  N  N  124.646  104.741  -42.081  -2.092   1.213  -0.315  C1   EYE   2  
EYE  C2   C2   C  0  1  Y  N  N  124.297  105.608  -43.157  -2.073  -0.190  -0.292  C2   EYE   3  
EYE  C3   C3   C  0  1  Y  N  N  124.183  106.994  -42.922  -3.266  -0.906  -0.350  C3   EYE   4  
EYE  C4   C4   C  0  1  Y  N  N  124.411  107.516  -41.634  -4.466  -0.231  -0.428  C4   EYE   5  
EYE  C5   C5   C  0  1  Y  N  N  124.764  106.648  -40.574  -4.487   1.155  -0.450  C5   EYE   6  
EYE  C6   C6   C  0  1  Y  N  N  124.878  105.262  -40.792  -3.313   1.875  -0.393  C6   EYE   7  
EYE  C7   C7   C  0  1  N  N  N  124.288  109.007  -41.411  -5.759  -1.003  -0.490  C7   EYE   8  
EYE  C8   C8   C  0  1  Y  N  N  124.390  103.442  -43.906   0.091   0.601  -0.188  C8   EYE   9  
EYE  C9   C9   C  0  1  Y  N  N  124.135  104.782  -44.311  -0.656  -0.588  -0.206  C9   EYE  10  
EYE  C10  C10  C  0  1  Y  N  N  123.798  105.033  -45.655  -0.012  -1.824  -0.155  C10  EYE  11  
EYE  C11  C11  C  0  1  Y  N  N  123.716  103.974  -46.567   1.351  -1.883  -0.086  C11  EYE  12  
EYE  C12  C12  C  0  1  Y  N  N  123.965  102.641  -46.179   2.107  -0.706  -0.067  C12  EYE  13  
EYE  C13  C13  C  0  1  Y  N  N  124.310  102.385  -44.834   1.476   0.534  -0.110  C13  EYE  14  
EYE  C14  C14  C  0  1  N  N  N  125.028  102.245  -41.752  -0.392   3.080  -0.246  C14  EYE  15  
EYE  C15  C15  C  0  1  Y  N  N  123.884  101.556  -47.158   3.581  -0.780   0.008  C15  EYE  16  
EYE  C16  C16  C  0  1  Y  N  N  123.618  101.623  -48.506   4.302  -1.918   0.056  C16  EYE  17  
EYE  C17  C17  C  0  1  Y  N  N  123.636  100.350  -49.146   5.668  -1.733   0.117  C17  EYE  18  
EYE  C18  C18  C  0  1  Y  N  N  123.919   99.322  -48.286   6.067  -0.457   0.119  C18  EYE  19  
EYE  S1   S1   S  0  1  Y  N  N  124.173   99.909  -46.661   4.667   0.604   0.040  S1   EYE  20  
EYE  C19  C19  C  0  1  N  N  N  124.016   97.874  -48.626   7.501   0.003   0.180  C19  EYE  21  
EYE  C20  C20  C  0  1  N  N  N  126.536  101.976  -41.726  -0.336   3.592   1.195  C20  EYE  22  
EYE  N2   N2   N  1  1  N  N  N  122.872  109.363  -41.213  -6.257  -1.233   0.873  N2   EYE  23  
EYE  C21  C21  C  0  1  N  N  N  122.662  110.771  -40.808  -7.517  -1.985   0.813  C21  EYE  24  
EYE  H1   H1   H  0  1  N  N  N  123.920  107.657  -43.733  -3.252  -1.986  -0.333  H1   EYE  25  
EYE  H2   H2   H  0  1  N  N  N  124.948  107.052  -39.589  -5.432   1.675  -0.512  H2   EYE  26  
EYE  H3   H3   H  0  1  N  N  N  125.141  104.603  -39.978  -3.341   2.955  -0.411  H3   EYE  27  
EYE  H4   H4   H  0  1  N  N  N  124.865  109.292  -40.519  -6.496  -0.432  -1.055  H4   EYE  28  
EYE  H5   H5   H  0  1  N  N  N  124.681  109.542  -42.288  -5.587  -1.961  -0.980  H5   EYE  29  
EYE  H6   H6   H  0  1  N  N  N  123.603  106.043  -45.983  -0.591  -2.735  -0.169  H6   EYE  30  
EYE  H7   H7   H  0  1  N  N  N  123.455  104.183  -47.594   1.847  -2.842  -0.053  H7   EYE  31  
EYE  H8   H8   H  0  1  N  N  N  124.514  101.374  -44.515   2.062   1.441  -0.095  H8   EYE  32  
EYE  H9   H9   H  0  1  N  N  N  124.676  102.401  -40.721   0.590   3.182  -0.707  H9   EYE  33  
EYE  H10  H10  H  0  1  N  N  N  124.518  101.372  -42.185  -1.121   3.662  -0.810  H10  EYE  34  
EYE  H11  H11  H  0  1  N  N  N  123.416  102.547  -49.027   3.847  -2.897   0.049  H11  EYE  35  
EYE  H12  H12  H  0  1  N  N  N  123.446  100.210  -50.200   6.364  -2.558   0.161  H12  EYE  36  
EYE  H13  H13  H  0  1  N  N  N  124.260   97.300  -47.720   7.895   0.100  -0.832  H13  EYE  37  
EYE  H14  H14  H  0  1  N  N  N  123.054   97.528  -49.032   7.552   0.968   0.684  H14  EYE  38  
EYE  H15  H15  H  0  1  N  N  N  124.806   97.726  -49.377   8.093  -0.727   0.732  H15  EYE  39  
EYE  H16  H16  H  0  1  N  N  N  126.739  101.081  -41.119   0.393   3.010   1.759  H16  EYE  40  
EYE  H17  H17  H  0  1  N  N  N  126.897  101.813  -42.752  -0.042   4.642   1.196  H17  EYE  41  
EYE  H18  H18  H  0  1  N  N  N  127.055  102.841  -41.288  -1.318   3.490   1.656  H18  EYE  42  
EYE  H19  H19  H  0  1  N  N  N  122.384  109.206  -42.072  -5.575  -1.761   1.396  H19  EYE  43  
EYE  H20  H20  H  0  1  N  N  N  122.494  108.770  -40.502  -6.416  -0.346   1.327  H20  EYE  44  
EYE  H21  H21  H  0  1  N  N  N  121.586  110.960  -40.680  -8.255  -1.415   0.248  H21  EYE  45  
EYE  H22  H22  H  0  1  N  N  N  123.183  110.961  -39.858  -7.346  -2.943   0.322  H22  EYE  46  
EYE  H23  H23  H  0  1  N  N  N  123.062  111.439  -41.585  -7.887  -2.156   1.824  H23  EYE  47  
#   #
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
EYE  C17  C16  SING  Y  N   1  
EYE  C17  C18  DOUB  Y  N   2  
EYE  C19  C18  SING  N  N   3  
EYE  C16  C15  DOUB  Y  N   4  
EYE  C18  S1   SING  Y  N   5  
EYE  C15  S1   SING  Y  N   6  
EYE  C15  C12  SING  N  N   7  
EYE  C11  C12  DOUB  Y  N   8  
EYE  C11  C10  SING  Y  N   9  
EYE  C12  C13  SING  Y  N  10  
EYE  C10  C9   DOUB  Y  N  11  
EYE  C13  C8   DOUB  Y  N  12  
EYE  C9   C8   SING  Y  N  13  
EYE  C9   C2   SING  Y  N  14  
EYE  C8   N1   SING  Y  N  15  
EYE  C2   C3   DOUB  Y  N  16  
EYE  C2   C1   SING  Y  N  17  
EYE  C3   C4   SING  Y  N  18  
EYE  N1   C1   SING  Y  N  19  
EYE  N1   C14  SING  N  N  20  
EYE  C1   C6   DOUB  Y  N  21  
EYE  C14  C20  SING  N  N  22  
EYE  C4   C7   SING  N  N  23  
EYE  C4   C5   DOUB  Y  N  24  
EYE  C7   N2   SING  N  N  25  
EYE  N2   C21  SING  N  N  26  
EYE  C6   C5   SING  Y  N  27  
EYE  C3   H1   SING  N  N  28  
EYE  C5   H2   SING  N  N  29  
EYE  C6   H3   SING  N  N  30  
EYE  C7   H4   SING  N  N  31  
EYE  C7   H5   SING  N  N  32  
EYE  C10  H6   SING  N  N  33  
EYE  C11  H7   SING  N  N  34  
EYE  C13  H8   SING  N  N  35  
EYE  C14  H9   SING  N  N  36  
EYE  C14  H10  SING  N  N  37  
EYE  C16  H11  SING  N  N  38  
EYE  C17  H12  SING  N  N  39  
EYE  C19  H13  SING  N  N  40  
EYE  C19  H14  SING  N  N  41  
EYE  C19  H15  SING  N  N  42  
EYE  C20  H16  SING  N  N  43  
EYE  C20  H17  SING  N  N  44  
EYE  C20  H18  SING  N  N  45  
EYE  N2   H19  SING  N  N  46  
EYE  N2   H20  SING  N  N  47  
EYE  C21  H21  SING  N  N  48  
EYE  C21  H22  SING  N  N  49  
EYE  C21  H23  SING  N  N  50  
#   #
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
EYE  InChI             InChI                 1.03   "InChI=1S/C21H22N2S/c1-4-23-19-9-6-15(13-22-3)11-18(19)17-8-7-16(12-20(17)23)21-10-5-14(2)24-21/h5-12,22H,4,13H2,1-3H3/p+1"  
EYE  InChIKey          InChI                 1.03   AYQRLKNUUZAQQN-UHFFFAOYSA-O  
EYE  SMILES_CANONICAL  CACTVS                3.385  "CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4"  
EYE  SMILES            CACTVS                3.385  "CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4sc(C)cc4"  
EYE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C"  
EYE  SMILES            "OpenEye OEToolkits"  2.0.6  "CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2+]C"  
#
_pdbx_chem_comp_identifier.comp_id          EYE
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-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
EYE  "Create component"  2018-05-04  RCSB  
EYE  "Initial release"   2019-05-22  RCSB  
##
