data_MIZ # _chem_comp.id MIZ _chem_comp.name "1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2009-05-20 _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 216.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MIZ _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 3HFP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MIZ CAA CAA C 0 1 N N N -1.168 4.757 14.415 0.829 2.372 0.581 CAA MIZ 1 MIZ CAE CAE C 0 1 Y N N -2.664 4.464 14.324 1.622 1.120 0.311 CAE MIZ 2 MIZ CAD CAD C 0 1 Y N N -3.074 3.166 14.587 2.975 1.213 0.044 CAD MIZ 3 MIZ CAC CAC C 0 1 Y N N -4.406 2.801 14.523 3.696 0.055 -0.202 CAC MIZ 4 MIZ CAB CAB C 0 1 N N N -4.761 1.351 14.824 5.173 0.113 -0.496 CAB MIZ 5 MIZ CAF CAF C 0 1 Y N N -5.371 3.744 14.195 3.027 -1.159 -0.171 CAF MIZ 6 MIZ CAG CAG C 0 1 Y N N -4.992 5.062 13.929 1.672 -1.174 0.103 CAG MIZ 7 MIZ CAN CAN C 0 1 N N N -6.088 6.069 13.571 0.934 -2.487 0.140 CAN MIZ 8 MIZ NAH NAH N 1 1 Y N N -3.626 5.449 13.996 1.019 -0.052 0.338 NAH MIZ 9 MIZ CAI CAI C 0 1 N N N -3.204 6.855 13.697 -0.415 -0.110 0.630 CAI MIZ 10 MIZ CAJ CAJ C 0 1 N N N -2.609 7.562 14.923 -1.208 0.104 -0.661 CAJ MIZ 11 MIZ CAK CAK C 0 1 Y N N -1.657 8.703 14.534 -2.683 0.045 -0.361 CAK MIZ 12 MIZ CAO CAO C 0 1 Y N N -0.447 8.911 15.046 -3.590 0.995 -0.658 CAO MIZ 13 MIZ NAP NAP N 0 1 Y N N 0.068 9.994 14.466 -4.802 0.539 -0.213 NAP MIZ 14 MIZ CAM CAM C 0 1 Y N N -0.829 10.462 13.598 -4.593 -0.674 0.340 CAM MIZ 15 MIZ NAL NAL N 0 1 Y N N -1.892 9.665 13.640 -3.325 -0.966 0.244 NAL MIZ 16 MIZ HAA HAA H 0 1 N N N -0.745 4.827 13.402 0.345 2.701 -0.339 HAA MIZ 17 MIZ HAAA HAAA H 0 0 N N N -1.012 5.709 14.944 0.071 2.167 1.337 HAAA MIZ 18 MIZ HAAB HAAB H 0 0 N N N -0.669 3.946 14.965 1.497 3.155 0.940 HAAB MIZ 19 MIZ HAD HAD H 0 1 N N N -2.335 2.422 14.848 3.465 2.176 0.028 HAD MIZ 20 MIZ HAB HAB H 0 1 N N N -4.847 0.791 13.881 5.733 0.041 0.436 HAB MIZ 21 MIZ HABA HABA H 0 0 N N N -3.973 0.902 15.447 5.447 -0.715 -1.150 HABA MIZ 22 MIZ HABB HABB H 0 0 N N N -5.720 1.313 15.361 5.408 1.057 -0.989 HABB MIZ 23 MIZ HAF HAF H 0 1 N N N -6.412 3.459 14.146 3.557 -2.081 -0.358 HAF MIZ 24 MIZ HAN HAN H 0 1 N N N -6.673 6.311 14.471 0.960 -2.890 1.152 HAN MIZ 25 MIZ HANA HANA H 0 0 N N N -5.628 6.987 13.176 -0.102 -2.330 -0.162 HANA MIZ 26 MIZ HANB HANB H 0 0 N N N -6.751 5.633 12.809 1.409 -3.190 -0.543 HANB MIZ 27 MIZ HAI HAI H 0 1 N N N -2.441 6.829 12.905 -0.662 -1.085 1.050 HAI MIZ 28 MIZ HAIA HAIA H 0 0 N N N -4.098 7.416 13.386 -0.672 0.670 1.347 HAIA MIZ 29 MIZ HAJ HAJ H 0 1 N N N -3.433 7.982 15.518 -0.961 1.079 -1.082 HAJ MIZ 30 MIZ HAJA HAJA H 0 0 N N N -2.031 6.820 15.494 -0.951 -0.676 -1.378 HAJA MIZ 31 MIZ HAO HAO H 0 1 N N N 0.034 8.307 15.801 -3.398 1.936 -1.152 HAO MIZ 32 MIZ HNAP HNAP H 0 0 N N N 0.969 10.387 14.649 -5.652 1.002 -0.283 HNAP MIZ 33 MIZ HAM HAM H 0 1 N N N -0.713 11.334 12.972 -5.351 -1.302 0.785 HAM MIZ 34 # 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 MIZ CAA CAE SING N N 1 MIZ CAE CAD DOUB Y N 2 MIZ CAE NAH SING Y N 3 MIZ CAD CAC SING Y N 4 MIZ CAC CAB SING N N 5 MIZ CAC CAF DOUB Y N 6 MIZ CAF CAG SING Y N 7 MIZ CAG CAN SING N N 8 MIZ CAG NAH DOUB Y N 9 MIZ NAH CAI SING N N 10 MIZ CAI CAJ SING N N 11 MIZ CAJ CAK SING N N 12 MIZ CAK CAO DOUB Y N 13 MIZ CAK NAL SING Y N 14 MIZ CAO NAP SING Y N 15 MIZ NAP CAM SING Y N 16 MIZ CAM NAL DOUB Y N 17 MIZ CAA HAA SING N N 18 MIZ CAA HAAA SING N N 19 MIZ CAA HAAB SING N N 20 MIZ CAD HAD SING N N 21 MIZ CAB HAB SING N N 22 MIZ CAB HABA SING N N 23 MIZ CAB HABB SING N N 24 MIZ CAF HAF SING N N 25 MIZ CAN HAN SING N N 26 MIZ CAN HANA SING N N 27 MIZ CAN HANB SING N N 28 MIZ CAI HAI SING N N 29 MIZ CAI HAIA SING N N 30 MIZ CAJ HAJ SING N N 31 MIZ CAJ HAJA SING N N 32 MIZ CAO HAO SING N N 33 MIZ NAP HNAP SING N N 34 MIZ CAM HAM SING N N 35 # 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 MIZ SMILES ACDLabs 10.04 "n1c(cnc1)CC[n+]2c(cc(cc2C)C)C" MIZ SMILES_CANONICAL CACTVS 3.341 "Cc1cc(C)[n+](CCc2c[nH]cn2)c(C)c1" MIZ SMILES CACTVS 3.341 "Cc1cc(C)[n+](CCc2c[nH]cn2)c(C)c1" MIZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc([n+](c(c1)C)CCc2c[nH]cn2)C" MIZ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc([n+](c(c1)C)CCc2c[nH]cn2)C" MIZ InChI InChI 1.03 "InChI=1S/C13H18N3/c1-10-6-11(2)16(12(3)7-10)5-4-13-8-14-9-15-13/h6-9H,4-5H2,1-3H3,(H,14,15)/q+1" MIZ InChIKey InChI 1.03 OTRDYFGWTSDQPE-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 MIZ "SYSTEMATIC NAME" ACDLabs 10.04 "1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium" MIZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethyl-pyridin-1-ium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MIZ "Create component" 2009-05-20 PDBJ MIZ "Modify aromatic_flag" 2011-06-04 RCSB MIZ "Modify descriptor" 2011-06-04 RCSB #