data_LG1
# 
_chem_comp.id                                    LG1 
_chem_comp.name                                  3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H17 F2 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2003-04-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        347.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LG1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NZM 
_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 
LG1 C05 C05 C 0 1 Y N N 28.119 30.719 16.675 4.720  -0.685 -0.182 C05 LG1 1  
LG1 C06 C06 C 0 1 Y N N 29.321 31.255 17.154 4.092  0.527  0.031  C06 LG1 2  
LG1 C01 C01 C 0 1 Y N N 29.366 32.615 17.502 2.705  0.614  0.058  C01 LG1 3  
LG1 N14 N14 N 0 1 N N N 30.618 33.170 17.614 2.085  1.843  0.238  N14 LG1 4  
LG1 C13 C13 C 0 1 Y N N 30.699 34.413 18.195 0.717  1.999  0.084  C13 LG1 5  
LG1 C18 C18 C 0 1 Y N N 31.979 34.950 18.406 0.129  3.248  -0.031 C18 LG1 6  
LG1 C17 C17 C 0 1 Y N N 32.082 36.301 18.761 -1.248 3.374  -0.156 C17 LG1 7  
LG1 C16 C16 C 0 1 Y N N 30.954 37.106 18.958 -2.070 2.267  -0.163 C16 LG1 8  
LG1 C15 C15 C 0 1 Y N N 29.698 36.532 18.705 -1.506 0.999  -0.054 C15 LG1 9  
LG1 C19 C19 C 0 1 Y N N 28.556 37.248 18.949 -2.310 -0.228 -0.023 C19 LG1 10 
LG1 C20 C20 C 0 1 Y N N 28.512 38.538 19.502 -3.693 -0.194 -0.188 C20 LG1 11 
LG1 C21 C21 C 0 1 Y N N 27.303 39.242 19.561 -4.413 -1.369 -0.159 C21 LG1 12 
LG1 F30 F30 F 0 1 N N N 27.339 40.560 19.966 -5.755 -1.340 -0.317 F30 LG1 13 
LG1 C22 C22 C 0 1 Y N N 26.069 38.634 19.297 -3.762 -2.582 0.031  C22 LG1 14 
LG1 C23 C23 C 0 1 Y N N 26.133 37.352 18.739 -2.408 -2.636 0.201  C23 LG1 15 
LG1 C24 C24 C 0 1 Y N N 27.356 36.674 18.618 -1.645 -1.461 0.194  C24 LG1 16 
LG1 NP5 NP5 N 1 1 Y N N 27.325 35.611 17.749 -0.315 -1.480 0.404  NP5 LG1 17 
LG1 C11 C11 C 0 1 Y N N 28.378 34.745 17.922 0.481  -0.485 0.098  C11 LG1 18 
LG1 C02 C02 C 0 1 Y N N 28.283 33.453 17.476 1.941  -0.565 -0.081 C02 LG1 19 
LG1 C03 C03 C 0 1 Y N N 27.052 32.838 17.200 2.591  -1.765 -0.353 C03 LG1 20 
LG1 C04 C04 C 0 1 Y N N 26.972 31.519 16.739 3.970  -1.830 -0.391 C04 LG1 21 
LG1 F08 F08 F 0 1 N N N 25.746 30.889 16.675 4.584  -3.011 -0.621 F08 LG1 22 
LG1 C12 C12 C 0 1 Y N N 29.612 35.244 18.247 -0.108 0.864  0.040  C12 LG1 23 
LG1 C34 C34 C 0 1 N N N 26.520 35.787 16.530 0.224  -2.625 1.149  C34 LG1 24 
LG1 C27 C27 C 0 1 N N N 33.461 36.780 19.147 -1.853 4.749  -0.282 C27 LG1 25 
LG1 C33 C33 C 0 1 N N N 31.813 32.502 17.065 2.896  3.017  0.566  C33 LG1 26 
LG1 H09 H09 H 0 1 N N N 28.084 29.744 16.212 5.798  -0.736 -0.182 H09 LG1 27 
LG1 H10 H10 H 0 1 N N N 30.149 30.564 17.113 4.724  1.393  0.167  H10 LG1 28 
LG1 H26 H26 H 0 1 N N N 32.916 34.418 18.335 0.721  4.151  -0.040 H26 LG1 29 
LG1 H28 H28 H 0 1 N N N 31.149 38.081 19.381 -3.139 2.385  -0.252 H28 LG1 30 
LG1 H29 H29 H 0 1 N N N 29.409 39.089 19.743 -4.203 0.747  -0.337 H29 LG1 31 
LG1 H31 H31 H 0 1 N N N 25.158 39.202 19.419 -4.333 -3.499 0.041  H31 LG1 32 
LG1 H32 H32 H 0 1 N N N 25.271 36.730 18.548 -1.953 -3.608 0.321  H32 LG1 33 
LG1 H07 H07 H 0 1 N N N 26.131 33.338 17.461 2.032  -2.659 -0.592 H07 LG1 34 
LG1 H35 H35 H 0 1 N N N 26.875 34.978 15.891 0.488  -3.421 0.452  H35 LG1 35 
LG1 H36 H36 H 0 1 N N N 25.435 35.762 16.628 1.111  -2.315 1.700  H36 LG1 36 
LG1 H37 H37 H 0 1 N N N 26.818 36.670 15.966 -0.529 -2.990 1.848  H37 LG1 37 
LG1 H38 H38 H 0 1 N N N 33.593 37.783 18.741 -1.912 5.024  -1.335 H38 LG1 38 
LG1 H39 H39 H 0 1 N N N 34.077 35.943 18.818 -2.854 4.746  0.149  H39 LG1 39 
LG1 H40 H40 H 0 1 N N N 33.494 36.851 20.234 -1.231 5.470  0.248  H40 LG1 40 
LG1 H41 H41 H 0 1 N N N 31.615 31.739 16.313 3.282  3.460  -0.352 H41 LG1 41 
LG1 H42 H42 H 0 1 N N N 32.457 33.216 16.550 2.281  3.748  1.092  H42 LG1 42 
LG1 H43 H43 H 0 1 N N N 32.464 32.061 17.820 3.728  2.718  1.203  H43 LG1 43 
# 
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 
LG1 C05 C06 DOUB Y N 1  
LG1 C05 C04 SING Y N 2  
LG1 C05 H09 SING N N 3  
LG1 C06 C01 SING Y N 4  
LG1 C06 H10 SING N N 5  
LG1 C01 N14 SING N N 6  
LG1 C01 C02 DOUB Y N 7  
LG1 N14 C13 SING N N 8  
LG1 N14 C33 SING N N 9  
LG1 C13 C18 DOUB Y N 10 
LG1 C13 C12 SING Y N 11 
LG1 C18 C17 SING Y N 12 
LG1 C18 H26 SING N N 13 
LG1 C17 C16 DOUB Y N 14 
LG1 C17 C27 SING N N 15 
LG1 C16 C15 SING Y N 16 
LG1 C16 H28 SING N N 17 
LG1 C15 C19 SING Y N 18 
LG1 C15 C12 DOUB Y N 19 
LG1 C19 C20 DOUB Y N 20 
LG1 C19 C24 SING Y N 21 
LG1 C20 C21 SING Y N 22 
LG1 C20 H29 SING N N 23 
LG1 C21 F30 SING N N 24 
LG1 C21 C22 DOUB Y N 25 
LG1 C22 C23 SING Y N 26 
LG1 C22 H31 SING N N 27 
LG1 C23 C24 DOUB Y N 28 
LG1 C23 H32 SING N N 29 
LG1 C24 NP5 SING Y N 30 
LG1 NP5 C11 DOUB Y N 31 
LG1 NP5 C34 SING N N 32 
LG1 C11 C02 SING N N 33 
LG1 C11 C12 SING Y N 34 
LG1 C02 C03 SING Y N 35 
LG1 C03 C04 DOUB Y N 36 
LG1 C03 H07 SING N N 37 
LG1 C04 F08 SING N N 38 
LG1 C34 H35 SING N N 39 
LG1 C34 H36 SING N N 40 
LG1 C34 H37 SING N N 41 
LG1 C27 H38 SING N N 42 
LG1 C27 H39 SING N N 43 
LG1 C27 H40 SING N N 44 
LG1 C33 H41 SING N N 45 
LG1 C33 H42 SING N N 46 
LG1 C33 H43 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 
LG1 SMILES           ACDLabs              10.04 Fc5cc4c2c1c(cc(cc1c3c([n+]2C)ccc(F)c3)C)N(c4cc5)C                                                                        
LG1 InChI            InChI                1.02b InChI=1/C22H17F2N2/c1-12-8-16-15-10-13(23)4-6-18(15)26(3)22-17-11-14(24)5-7-19(17)25(2)20(9-12)21(16)22/h4-11H,1-3H3/q+1 
LG1 InChIKey         InChI                1.02b FJUYVGXXNUNWDT-UHFFFAOYAW                                                                                                
LG1 SMILES_CANONICAL CACTVS               3.341 CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C                                                                            
LG1 SMILES           CACTVS               3.341 CN1c2ccc(F)cc2c3c4c1cc(C)cc4c5cc(F)ccc5[n+]3C                                                                            
LG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F                                                                       
LG1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           LG1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        3,11-difluoro-6,8,13-trimethyl-8H-quino[4,3,2-kl]acridin-13-ium 
# 
