data_L1B
# 
_chem_comp.id                                    L1B 
_chem_comp.name                                  7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-02-27 
_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                        338.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L1B 
_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        2G21 
_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 
L1B C1   C1   C 0 1 Y N N 27.392 105.798 130.002 2.101  -1.047 0.998  C1   L1B 1  
L1B N1   N1   N 0 1 Y N N 27.959 106.467 131.037 3.205  -1.774 0.880  N1   L1B 2  
L1B C2   C2   C 0 1 Y N N 27.638 107.779 131.165 4.212  -1.359 0.124  C2   L1B 3  
L1B N2   N2   N 0 1 Y N N 26.819 108.428 130.338 4.164  -0.213 -0.539 N2   L1B 4  
L1B C3   C3   C 0 1 Y N N 26.236 107.771 129.300 3.100  0.570  -0.474 C3   L1B 5  
L1B C4   C4   C 0 1 Y N N 26.481 106.388 129.082 2.017  0.179  0.311  C4   L1B 6  
L1B N3   N3   N 0 1 N N N 27.739 104.497 129.880 1.053  -1.484 1.788  N3   L1B 7  
L1B N4   N4   N 0 1 N N N 28.166 108.494 132.172 5.345  -2.145 0.026  N4   L1B 8  
L1B C5   C5   C 0 1 N N N 25.316 108.611 128.444 3.061  1.870  -1.235 C5   L1B 9  
L1B C6   C6   C 0 1 N N N 23.958 108.818 129.123 2.477  1.629  -2.629 C6   L1B 10 
L1B C7   C7   C 0 1 Y N N 25.982 105.410 126.739 0.889  2.291  1.019  C7   L1B 11 
L1B C8   C8   C 0 1 Y N N 25.144 104.599 125.925 -0.208 3.085  1.123  C8   L1B 12 
L1B C9   C9   C 0 1 Y N N 24.011 103.924 126.456 -1.444 2.643  0.620  C9   L1B 13 
L1B C10  C10  C 0 1 Y N N 23.705 104.066 127.861 -1.543 1.370  0.004  C10  L1B 14 
L1B C11  C11  C 0 1 Y N N 24.575 104.891 128.634 -0.395 0.567  -0.098 C11  L1B 15 
L1B C12  C12  C 0 1 Y N N 25.691 105.558 128.120 0.805  1.026  0.412  C12  L1B 16 
L1B C13  C13  C 0 1 Y N N 23.174 103.078 125.524 -2.596 3.444  0.715  C13  L1B 17 
L1B C14  C14  C 0 1 Y N N 21.948 102.367 126.132 -3.767 2.956  0.205  C14  L1B 18 
L1B C15  C15  C 0 1 Y N N 21.675 102.546 127.643 -3.795 1.696  -0.387 C15  L1B 19 
L1B N5   N5   N 1 1 Y N N 22.590 103.409 128.435 -2.719 0.951  -0.474 N5   L1B 20 
L1B C16  C16  C 0 1 N N N 22.250 103.512 129.890 -2.808 -0.367 -1.108 C16  L1B 21 
L1B C17  C17  C 0 1 N N N 21.462 104.824 130.105 -3.023 -1.436 -0.035 C17  L1B 22 
L1B C18  C18  C 0 1 N N N 21.395 105.390 131.528 -3.116 -2.812 -0.698 C18  L1B 23 
L1B O1   O1   O 0 1 N N N 20.244 106.109 131.945 -3.317 -3.811 0.304  O1   L1B 24 
L1B C19  C19  C 0 1 N N N 20.382 106.548 133.302 -3.396 -5.066 -0.373 C19  L1B 25 
L1B HN31 1HN3 H 0 0 N N N 27.825 104.264 128.911 1.121  -2.328 2.261  HN31 L1B 26 
L1B HN32 2HN3 H 0 0 N N N 28.614 104.341 130.339 0.249  -0.946 1.869  HN32 L1B 27 
L1B HN41 1HN4 H 0 0 N N N 28.297 107.903 132.968 6.091  -1.855 -0.522 HN41 L1B 28 
L1B HN42 2HN4 H 0 0 N N N 29.048 108.870 131.887 5.395  -2.987 0.506  HN42 L1B 29 
L1B H51  1H5  H 0 1 N N N 25.159 108.099 127.483 4.072  2.267  -1.329 H51  L1B 30 
L1B H52  2H5  H 0 1 N N N 25.783 109.595 128.293 2.438  2.586  -0.699 H52  L1B 31 
L1B H61  1H6  H 0 1 N N N 24.096 108.868 130.213 3.100  0.913  -3.164 H61  L1B 32 
L1B H62  2H6  H 0 1 N N N 23.510 109.757 128.767 1.466  1.232  -2.535 H62  L1B 33 
L1B H63  3H6  H 0 1 N N N 23.293 107.977 128.876 2.449  2.569  -3.179 H63  L1B 34 
L1B H7   H7   H 0 1 N N N 26.836 105.911 126.308 1.836  2.635  1.408  H7   L1B 35 
L1B H8   H8   H 0 1 N N N 25.375 104.493 124.875 -0.131 4.054  1.593  H8   L1B 36 
L1B H11  H11  H 0 1 N N N 24.357 105.008 129.685 -0.451 -0.404 -0.567 H11  L1B 37 
L1B H13  H13  H 0 1 N N N 23.424 102.976 124.478 -2.557 4.419  1.177  H13  L1B 38 
L1B H14  H14  H 0 1 N N N 21.298 101.761 125.519 -4.669 3.546  0.263  H14  L1B 39 
L1B H15  H15  H 0 1 N N N 20.837 102.054 128.114 -4.727 1.322  -0.785 H15  L1B 40 
L1B H161 1H16 H 0 0 N N N 21.636 102.651 130.194 -3.645 -0.378 -1.806 H161 L1B 41 
L1B H162 2H16 H 0 0 N N N 23.168 103.515 130.497 -1.883 -0.574 -1.647 H162 L1B 42 
L1B H171 1H17 H 0 0 N N N 21.944 105.590 129.480 -2.186 -1.424 0.662  H171 L1B 43 
L1B H172 2H17 H 0 0 N N N 20.421 104.574 129.851 -3.948 -1.229 0.503  H172 L1B 44 
L1B H181 1H18 H 0 0 N N N 21.480 104.528 132.206 -3.954 -2.824 -1.395 H181 L1B 45 
L1B H182 2H18 H 0 0 N N N 22.197 106.142 131.550 -2.192 -3.019 -1.236 H182 L1B 46 
L1B H191 1H19 H 0 0 N N N 20.417 105.674 133.969 -4.229 -5.049 -1.075 H191 L1B 47 
L1B H192 2H19 H 0 0 N N N 21.311 107.127 133.407 -2.467 -5.244 -0.916 H192 L1B 48 
L1B H193 3H19 H 0 0 N N N 19.523 107.180 133.572 -3.550 -5.863 0.354  H193 L1B 49 
# 
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 
L1B C1  N1   DOUB Y N 1  
L1B C1  C4   SING Y N 2  
L1B C1  N3   SING N N 3  
L1B N1  C2   SING Y N 4  
L1B C2  N2   DOUB Y N 5  
L1B C2  N4   SING N N 6  
L1B N2  C3   SING Y N 7  
L1B C3  C4   DOUB Y N 8  
L1B C3  C5   SING N N 9  
L1B C4  C12  SING N N 10 
L1B N3  HN31 SING N N 11 
L1B N3  HN32 SING N N 12 
L1B N4  HN41 SING N N 13 
L1B N4  HN42 SING N N 14 
L1B C5  C6   SING N N 15 
L1B C5  H51  SING N N 16 
L1B C5  H52  SING N N 17 
L1B C6  H61  SING N N 18 
L1B C6  H62  SING N N 19 
L1B C6  H63  SING N N 20 
L1B C7  C8   SING Y N 21 
L1B C7  C12  DOUB Y N 22 
L1B C7  H7   SING N N 23 
L1B C8  C9   DOUB Y N 24 
L1B C8  H8   SING N N 25 
L1B C9  C10  SING Y N 26 
L1B C9  C13  SING Y N 27 
L1B C10 C11  DOUB Y N 28 
L1B C10 N5   SING Y N 29 
L1B C11 C12  SING Y N 30 
L1B C11 H11  SING N N 31 
L1B C13 C14  DOUB Y N 32 
L1B C13 H13  SING N N 33 
L1B C14 C15  SING Y N 34 
L1B C14 H14  SING N N 35 
L1B C15 N5   DOUB Y N 36 
L1B C15 H15  SING N N 37 
L1B N5  C16  SING N N 38 
L1B C16 C17  SING N N 39 
L1B C16 H161 SING N N 40 
L1B C16 H162 SING N N 41 
L1B C17 C18  SING N N 42 
L1B C17 H171 SING N N 43 
L1B C17 H172 SING N N 44 
L1B C18 O1   SING N N 45 
L1B C18 H181 SING N N 46 
L1B C18 H182 SING N N 47 
L1B O1  C19  SING N N 48 
L1B C19 H191 SING N N 49 
L1B C19 H192 SING N N 50 
L1B C19 H193 SING N N 51 
# 
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 
L1B SMILES           ACDLabs              10.04 n1c(c(c(nc1N)N)c3cc2[n+](cccc2cc3)CCCOC)CC                                                                                                                           
L1B InChI            InChI                1.02b InChI=1/C19H23N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h4,6-9,12H,3,5,10-11H2,1-2H3,(H3,20,21,23)/p+1/fC19H24N5O/h20-21H2/q+1 
L1B InChIKey         InChI                1.02b AKHGQFJJDOXYFM-DZUSLSTICY                                                                                                                                            
L1B SMILES_CANONICAL CACTVS               3.341 CCc1nc(N)nc(N)c1c2ccc3ccc[n+](CCCOC)c3c2                                                                                                                             
L1B SMILES           CACTVS               3.341 CCc1nc(N)nc(N)c1c2ccc3ccc[n+](CCCOC)c3c2                                                                                                                             
L1B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc3ccc[n+](c3c2)CCCOC                                                                                                                           
L1B SMILES           "OpenEye OEToolkits" 1.5.0 CCc1c(c(nc(n1)N)N)c2ccc3ccc[n+](c3c2)CCCOC                                                                                                                           
# 
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 
L1B "SYSTEMATIC NAME" ACDLabs              10.04 7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium     
L1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-ethyl-5-[1-(3-methoxypropyl)quinolin-1-ium-7-yl]pyrimidine-2,4-diamine 
# 
