data_218
# 
_chem_comp.id                                    218 
_chem_comp.name                                  1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-07-24 
_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                        259.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     218 
_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        2HOP 
_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 
218 CM2  CM2  C 0 1 N N N -12.219 16.596 54.436 4.890  1.745  1.286  CM2  218 1  
218 C2A  C2A  C 0 1 Y N N -10.964 15.812 54.157 3.753  1.101  0.536  C2A  218 2  
218 N1A  N1A  N 0 1 Y N N -9.779  16.459 54.115 2.863  1.869  -0.060 N1A  218 3  
218 C6A  C6A  C 0 1 Y N N -8.606  15.800 53.872 1.847  1.343  -0.730 C6A  218 4  
218 C5A  C5A  C 0 1 Y N N -8.604  14.396 53.647 1.725  -0.031 -0.800 C5A  218 5  
218 C7A  C7A  C 0 1 N N N -7.308  13.640 53.382 0.585  -0.667 -1.552 C7A  218 6  
218 N3   N3   N 1 1 Y N N -6.061  14.412 53.010 -0.504 -0.974 -0.621 N3   218 7  
218 C2   C2   C 0 1 Y N N -5.748  14.546 51.667 -0.584 -2.184 -0.102 C2   218 8  
218 C1   C1   C 0 1 Y N N -4.603  15.237 51.238 -1.596 -2.509 0.780  C1   218 9  
218 C6   C6   C 0 1 Y N N -3.737  15.812 52.213 -2.534 -1.545 1.117  C6   218 10 
218 C5   C5   C 0 1 Y N N -4.017  15.699 53.614 -2.418 -0.285 0.551  C5   218 11 
218 CM6  CM6  C 0 1 N N N -3.041  16.327 54.608 -3.412 0.797  0.887  CM6  218 12 
218 CM7  CM7  C 0 1 N N N -1.791  15.399 54.752 -4.513 0.825  -0.176 CM7  218 13 
218 OM7  OM7  O 0 1 N N N -2.126  14.083 55.242 -5.456 1.851  0.142  OM7  218 14 
218 C4   C4   C 0 1 Y N N -5.222  14.976 54.026 -1.375 -0.031 -0.320 C4   218 15 
218 CM4  CM4  C 0 1 N N N -5.560  14.830 55.540 -1.238 1.336  -0.940 CM4  218 16 
218 C4A  C4A  C 0 1 Y N N -9.880  13.733 53.696 2.685  -0.815 -0.157 C4A  218 17 
218 N4A  N4A  N 0 1 N N N -9.965  12.371 53.489 2.607  -2.197 -0.199 N4A  218 18 
218 N3A  N3A  N 0 1 Y N N -11.021 14.468 53.948 3.678  -0.213 0.491  N3A  218 19 
218 HM21 1HM2 H 0 0 N N N -13.093 16.020 54.099 4.596  1.907  2.323  HM21 218 20 
218 HM22 2HM2 H 0 0 N N N -12.180 17.554 53.896 5.763  1.092  1.253  HM22 218 21 
218 HM23 3HM2 H 0 0 N N N -12.300 16.787 55.516 5.135  2.702  0.824  HM23 218 22 
218 H6A  H6A  H 0 1 N N N -7.676  16.349 53.851 1.123  1.982  -1.215 H6A  218 23 
218 H7A1 1H7A H 0 0 N N N -7.528  13.042 52.485 0.226  0.020  -2.318 H7A1 218 24 
218 H7A2 2H7A H 0 0 N N N -7.071  13.099 54.310 0.930  -1.588 -2.024 H7A2 218 25 
218 H2   H2   H 0 1 N N N -6.403  14.107 50.929 0.151  -2.929 -0.370 H2   218 26 
218 H1   H1   H 0 1 N N N -4.382  15.331 50.185 -1.657 -3.502 1.201  H1   218 27 
218 H6   H6   H 0 1 N N N -2.853  16.343 51.890 -3.337 -1.771 1.803  H6   218 28 
218 HM61 1HM6 H 0 0 N N N -3.531  16.443 55.586 -3.854 0.594  1.862  HM61 218 29 
218 HM62 2HM6 H 0 0 N N N -2.727  17.316 54.242 -2.905 1.762  0.911  HM62 218 30 
218 HM71 1HM7 H 0 0 N N N -1.113  15.864 55.482 -4.071 1.028  -1.152 HM71 218 31 
218 HM72 2HM7 H 0 0 N N N -1.322  15.292 53.763 -5.019 -0.139 -0.200 HM72 218 32 
218 HOM7 HOM7 H 0 0 N N N -2.200  13.481 54.510 -6.130 1.835  -0.551 HOM7 218 33 
218 HM41 1HM4 H 0 0 N N N -6.127  13.901 55.701 -0.542 1.933  -0.352 HM41 218 34 
218 HM42 2HM4 H 0 0 N N N -6.164  15.690 55.865 -0.862 1.236  -1.958 HM42 218 35 
218 HM43 3HM4 H 0 0 N N N -4.628  14.796 56.123 -2.212 1.825  -0.958 HM43 218 36 
218 H4A1 1H4A H 0 0 N N N -9.171  11.922 53.898 1.881  -2.628 -0.677 H4A1 218 37 
218 H4A2 2H4A H 0 0 N N N -9.986  12.183 52.507 3.278  -2.735 0.251  H4A2 218 38 
# 
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 
218 CM2 C2A  SING N N 1  
218 CM2 HM21 SING N N 2  
218 CM2 HM22 SING N N 3  
218 CM2 HM23 SING N N 4  
218 C2A N1A  SING Y N 5  
218 C2A N3A  DOUB Y N 6  
218 N1A C6A  DOUB Y N 7  
218 C6A C5A  SING Y N 8  
218 C6A H6A  SING N N 9  
218 C5A C7A  SING N N 10 
218 C5A C4A  DOUB Y N 11 
218 C7A N3   SING N N 12 
218 C7A H7A1 SING N N 13 
218 C7A H7A2 SING N N 14 
218 N3  C2   SING Y N 15 
218 N3  C4   DOUB Y N 16 
218 C2  C1   DOUB Y N 17 
218 C2  H2   SING N N 18 
218 C1  C6   SING Y N 19 
218 C1  H1   SING N N 20 
218 C6  C5   DOUB Y N 21 
218 C6  H6   SING N N 22 
218 C5  CM6  SING N N 23 
218 C5  C4   SING Y N 24 
218 CM6 CM7  SING N N 25 
218 CM6 HM61 SING N N 26 
218 CM6 HM62 SING N N 27 
218 CM7 OM7  SING N N 28 
218 CM7 HM71 SING N N 29 
218 CM7 HM72 SING N N 30 
218 OM7 HOM7 SING N N 31 
218 C4  CM4  SING N N 32 
218 CM4 HM41 SING N N 33 
218 CM4 HM42 SING N N 34 
218 CM4 HM43 SING N N 35 
218 C4A N4A  SING N N 36 
218 C4A N3A  SING Y N 37 
218 N4A H4A1 SING N N 38 
218 N4A H4A2 SING N N 39 
# 
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 
218 SMILES           ACDLabs              10.04 n1c(N)c(cnc1C)C[n+]2cccc(c2C)CCO                                                                                              
218 InChI            InChI                1.02b InChI=1/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1/f/h15H2 
218 InChIKey         InChI                1.02b PZWYDZMWPANLMB-YHSKDTNECV                                                                                                     
218 SMILES_CANONICAL CACTVS               3.341 Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1                                                                                              
218 SMILES           CACTVS               3.341 Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1                                                                                              
218 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO                                                                                                
218 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO                                                                                                
# 
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 
218 "SYSTEMATIC NAME" ACDLabs              10.04 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium   
218 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-methyl-pyridin-1-ium-3-yl]ethanol 
# 
