data_7LF
# 
_chem_comp.id                                    7LF 
_chem_comp.name                                  "1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2016-11-10 
_chem_comp.pdbx_modified_date                    2017-02-24 
_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                        345.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7LF 
_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        5TVJ 
_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 
7LF N   N1  N 1 1 Y N N 20.694 -9.875  38.426 0.920  1.186  -0.591 N   7LF 1  
7LF C   C1  C 0 1 N N N 20.182 -11.196 36.383 -1.392 1.275  0.141  C   7LF 2  
7LF O   O1  O 0 1 N N N 19.097 -10.662 36.369 -0.981 1.997  1.024  O   7LF 3  
7LF F   F1  F 0 1 N N N 20.157 -15.254 41.870 0.620  -5.127 0.273  F   7LF 4  
7LF C6  C2  C 0 1 Y N N 20.064 -14.023 41.313 0.915  -3.814 0.153  C6  7LF 5  
7LF C5  C3  C 0 1 Y N N 20.826 -12.962 41.812 0.141  -2.869 0.808  C5  7LF 6  
7LF C4  C4  C 0 1 Y N N 20.734 -11.692 41.234 0.437  -1.528 0.688  C4  7LF 7  
7LF C7  C5  C 0 1 Y N N 19.210 -13.809 40.228 1.995  -3.416 -0.620 C7  7LF 8  
7LF C8  C6  C 0 1 Y N N 19.116 -12.542 39.652 2.303  -2.077 -0.742 C8  7LF 9  
7LF C3  C7  C 0 1 Y N N 19.882 -11.482 40.151 1.519  -1.122 -0.094 C3  7LF 10 
7LF C2  C8  C 0 1 Y N N 19.723 -10.159 39.491 1.845  0.317  -0.222 C2  7LF 11 
7LF C9  C9  C 0 1 Y N N 19.537 -8.977  40.355 3.195  0.801  0.058  C9  7LF 12 
7LF N1  N2  N 0 1 Y N N 20.013 -7.753  40.101 3.453  2.152  -0.076 N1  7LF 13 
7LF C12 C10 C 0 1 Y N N 19.546 -6.923  41.044 4.755  2.371  0.230  C12 7LF 14 
7LF C11 C11 C 0 1 Y N N 18.713 -7.563  41.933 5.336  1.188  0.556  C11 7LF 15 
7LF C10 C12 C 0 1 Y N N 18.680 -8.864  41.495 4.365  0.188  0.452  C10 7LF 16 
7LF C13 C13 C 0 1 Y N N 20.831 -7.567  39.070 2.427  2.982  -0.465 C13 7LF 17 
7LF C14 C14 C 0 1 Y N N 21.152 -8.634  38.234 1.201  2.486  -0.711 C14 7LF 18 
7LF C1  C15 C 0 1 N N N 21.139 -10.896 37.479 -0.437 0.714  -0.881 C1  7LF 19 
7LF C15 C16 C 0 1 Y N N 20.609 -12.159 35.323 -2.825 0.945  0.068  C15 7LF 20 
7LF C21 C17 C 0 1 Y N N 19.736 -12.430 34.278 -3.302 0.108  -0.945 C21 7LF 21 
7LF C20 C18 C 0 1 Y N N 20.099 -13.316 33.274 -4.645 -0.201 -1.004 C20 7LF 22 
7LF C18 C19 C 0 1 Y N N 21.337 -13.934 33.304 -5.519 0.316  -0.064 C18 7LF 23 
7LF C19 C20 C 0 1 N N N 21.699 -14.886 32.197 -6.985 -0.026 -0.136 C19 7LF 24 
7LF C17 C21 C 0 1 Y N N 22.222 -13.671 34.347 -5.054 1.146  0.942  C17 7LF 25 
7LF C16 C22 C 0 1 Y N N 21.859 -12.785 35.358 -3.714 1.463  1.014  C16 7LF 26 
7LF H1  H1  H 0 1 N N N 21.489 -13.124 42.649 -0.697 -3.184 1.413  H1  7LF 27 
7LF H2  H2  H 0 1 N N N 21.322 -10.875 41.626 -0.167 -0.792 1.198  H2  7LF 28 
7LF H3  H3  H 0 1 N N N 18.622 -14.625 39.835 2.595  -4.156 -1.128 H3  7LF 29 
7LF H4  H4  H 0 1 N N N 18.450 -12.378 38.818 3.141  -1.768 -1.348 H4  7LF 30 
7LF H5  H5  H 0 1 N N N 19.795 -5.873  41.100 5.251  3.330  0.216  H5  7LF 31 
7LF H6  H6  H 0 1 N N N 18.201 -7.138  42.783 6.367  1.045  0.845  H6  7LF 32 
7LF H7  H7  H 0 1 N N N 18.105 -9.665  41.936 4.505  -0.865 0.644  H7  7LF 33 
7LF H8  H8  H 0 1 N N N 21.247 -6.588  38.880 2.608  4.042  -0.575 H8  7LF 34 
7LF H9  H9  H 0 1 N N N 21.802 -8.450  37.391 0.417  3.163  -1.015 H9  7LF 35 
7LF H10 H10 H 0 1 N N N 21.319 -11.826 38.039 -0.733 1.046  -1.875 H10 7LF 36 
7LF H11 H11 H 0 1 N N N 22.081 -10.553 37.025 -0.459 -0.375 -0.840 H11 7LF 37 
7LF H12 H12 H 0 1 N N N 18.770 -11.949 34.247 -2.621 -0.296 -1.680 H12 7LF 38 
7LF H13 H13 H 0 1 N N N 19.413 -13.524 32.466 -5.015 -0.847 -1.786 H13 7LF 39 
7LF H14 H14 H 0 1 N N N 22.193 -14.333 31.384 -7.177 -0.927 0.447  H14 7LF 40 
7LF H15 H15 H 0 1 N N N 22.382 -15.656 32.585 -7.571 0.800  0.268  H15 7LF 41 
7LF H16 H16 H 0 1 N N N 20.787 -15.365 31.813 -7.267 -0.199 -1.174 H16 7LF 42 
7LF H17 H17 H 0 1 N N N 23.188 -14.153 34.371 -5.743 1.545  1.671  H17 7LF 43 
7LF H18 H18 H 0 1 N N N 22.543 -12.581 36.169 -3.352 2.107  1.802  H18 7LF 44 
# 
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 
7LF C19 C18 SING N N 1  
7LF C20 C18 DOUB Y N 2  
7LF C20 C21 SING Y N 3  
7LF C18 C17 SING Y N 4  
7LF C21 C15 DOUB Y N 5  
7LF C17 C16 DOUB Y N 6  
7LF C15 C16 SING Y N 7  
7LF C15 C   SING N N 8  
7LF O   C   DOUB N N 9  
7LF C   C1  SING N N 10 
7LF C1  N   SING N N 11 
7LF C14 N   SING Y N 12 
7LF C14 C13 DOUB Y N 13 
7LF N   C2  DOUB Y N 14 
7LF C13 N1  SING Y N 15 
7LF C2  C3  SING N N 16 
7LF C2  C9  SING Y N 17 
7LF C8  C3  DOUB Y N 18 
7LF C8  C7  SING Y N 19 
7LF N1  C9  SING Y N 20 
7LF N1  C12 SING Y N 21 
7LF C3  C4  SING Y N 22 
7LF C7  C6  DOUB Y N 23 
7LF C9  C10 DOUB Y N 24 
7LF C12 C11 DOUB Y N 25 
7LF C4  C5  DOUB Y N 26 
7LF C6  C5  SING Y N 27 
7LF C6  F   SING N N 28 
7LF C10 C11 SING Y N 29 
7LF C5  H1  SING N N 30 
7LF C4  H2  SING N N 31 
7LF C7  H3  SING N N 32 
7LF C8  H4  SING N N 33 
7LF C12 H5  SING N N 34 
7LF C11 H6  SING N N 35 
7LF C10 H7  SING N N 36 
7LF C13 H8  SING N N 37 
7LF C14 H9  SING N N 38 
7LF C1  H10 SING N N 39 
7LF C1  H11 SING N N 40 
7LF C21 H12 SING N N 41 
7LF C20 H13 SING N N 42 
7LF C19 H14 SING N N 43 
7LF C19 H15 SING N N 44 
7LF C19 H16 SING N N 45 
7LF C17 H17 SING N N 46 
7LF C16 H18 SING N N 47 
# 
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 
7LF SMILES           ACDLabs              12.01 "[n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4ccc(cc4)C"                                                                          
7LF InChI            InChI                1.03  "InChI=1S/C22H18FN2O/c1-16-4-6-17(7-5-16)21(26)15-25-14-13-24-12-2-3-20(24)22(25)18-8-10-19(23)11-9-18/h2-14H,15H2,1H3/q+1" 
7LF InChIKey         InChI                1.03  ZBYPLLMQZPJMEM-UHFFFAOYSA-N                                                                                                 
7LF SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4"                                                                              
7LF SMILES           CACTVS               3.385 "Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4"                                                                              
7LF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F"                                                                              
7LF SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F"                                                                              
# 
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 
7LF "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium"   
7LF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-(4-methylphenyl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7LF "Create component" 2016-11-10 RCSB 
7LF "Initial release"  2017-03-01 RCSB 
# 
