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 2011-06-04 _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 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" 218 InChI InChI 1.03 "InChI=1S/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" 218 InChIKey InChI 1.03 PZWYDZMWPANLMB-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 218 "Create component" 2006-07-24 RCSB 218 "Modify descriptor" 2011-06-04 RCSB #