data_RKN # _chem_comp.id RKN _chem_comp.name "(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 Cl N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-12-16 _chem_comp.pdbx_modified_date 2017-05-19 _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 232.729 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RKN _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 5MP8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 RKN C1 C1 C 0 1 N N N 5.938 137.294 350.013 3.787 0.351 0.546 C1 RKN 1 RKN C2 C2 C 0 1 Y N N 5.652 138.769 349.879 2.289 0.379 0.384 C2 RKN 2 RKN C3 C3 C 0 1 Y N N 4.631 139.227 349.063 1.641 1.582 0.165 C3 RKN 3 RKN C4 C4 C 0 1 Y N N 4.374 140.579 348.927 0.270 1.614 0.015 C4 RKN 4 RKN C5 C5 C 0 1 Y N N 5.140 141.523 349.611 -0.464 0.431 0.084 C5 RKN 5 RKN C6 C6 C 0 1 Y N N 6.160 141.053 350.426 0.193 -0.779 0.305 C6 RKN 6 RKN C10 C7 C 0 1 Y N N 5.601 145.242 349.123 -4.077 1.376 0.514 C10 RKN 7 RKN C11 C8 C 0 1 Y N N 4.305 145.698 349.194 -4.690 0.512 -0.374 C11 RKN 8 RKN C13 C9 C 0 1 Y N N 3.541 143.451 349.510 -2.562 -0.410 -0.969 C13 RKN 9 RKN CL CL1 CL 0 0 N N N 7.153 142.174 351.297 -0.712 -2.257 0.392 CL RKN 10 RKN C7 C10 C 0 1 Y N N 6.416 139.704 350.563 1.567 -0.799 0.448 C7 RKN 11 RKN N N1 N 1 1 N N N 5.878 136.839 351.404 4.419 0.178 -0.769 N RKN 12 RKN C C11 C 0 1 N N N 4.495 136.750 351.881 5.879 0.152 -0.611 C RKN 13 RKN C8 C12 C 0 1 Y N N 4.846 142.973 349.444 -1.939 0.459 -0.076 C8 RKN 14 RKN C12 C13 C 0 1 Y N N 3.276 144.803 349.387 -3.934 -0.380 -1.114 C12 RKN 15 RKN C9 C14 C 0 1 Y N N 5.875 143.892 349.245 -2.706 1.355 0.667 C9 RKN 16 RKN H1 H1 H 0 1 N N N 5.195 136.735 349.426 4.121 1.289 0.989 H1 RKN 17 RKN H2 H2 H 0 1 N N N 6.945 137.092 349.618 4.067 -0.478 1.196 H2 RKN 18 RKN H3 H3 H 0 1 N N N 4.024 138.515 348.523 2.211 2.498 0.111 H3 RKN 19 RKN H4 H4 H 0 1 N N N 3.571 140.908 348.284 -0.234 2.553 -0.156 H4 RKN 20 RKN H5 H5 H 0 1 N N N 6.409 145.942 348.971 -4.672 2.073 1.086 H5 RKN 21 RKN H6 H6 H 0 1 N N N 4.095 146.753 349.099 -5.764 0.532 -0.491 H6 RKN 22 RKN H7 H7 H 0 1 N N N 2.726 142.759 349.659 -1.972 -1.106 -1.548 H7 RKN 23 RKN H8 H8 H 0 1 N N N 7.217 139.373 351.207 2.078 -1.736 0.615 H8 RKN 24 RKN H9 H9 H 0 1 N N N 6.303 135.936 351.469 4.109 -0.690 -1.179 H9 RKN 25 RKN H10 H10 H 0 1 N N N 6.379 137.486 351.979 4.160 0.946 -1.370 H10 RKN 26 RKN H11 H11 H 0 1 N N N 4.488 136.406 352.926 6.159 -0.678 0.039 H11 RKN 27 RKN H12 H12 H 0 1 N N N 4.021 137.741 351.818 6.348 0.023 -1.586 H12 RKN 28 RKN H13 H13 H 0 1 N N N 3.937 136.036 351.257 6.214 1.089 -0.167 H13 RKN 29 RKN H14 H14 H 0 1 N N N 2.258 145.158 349.443 -4.418 -1.053 -1.806 H14 RKN 30 RKN H15 H15 H 0 1 N N N 6.896 143.546 349.185 -2.228 2.030 1.360 H15 RKN 31 # 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 RKN C4 C3 DOUB Y N 1 RKN C4 C5 SING Y N 2 RKN C3 C2 SING Y N 3 RKN C10 C11 DOUB Y N 4 RKN C10 C9 SING Y N 5 RKN C11 C12 SING Y N 6 RKN C9 C8 DOUB Y N 7 RKN C12 C13 DOUB Y N 8 RKN C8 C13 SING Y N 9 RKN C8 C5 SING N N 10 RKN C5 C6 DOUB Y N 11 RKN C2 C1 SING N N 12 RKN C2 C7 DOUB Y N 13 RKN C1 N SING N N 14 RKN C6 C7 SING Y N 15 RKN C6 CL SING N N 16 RKN N C SING N N 17 RKN C1 H1 SING N N 18 RKN C1 H2 SING N N 19 RKN C3 H3 SING N N 20 RKN C4 H4 SING N N 21 RKN C10 H5 SING N N 22 RKN C11 H6 SING N N 23 RKN C13 H7 SING N N 24 RKN C7 H8 SING N N 25 RKN N H9 SING N N 26 RKN N H10 SING N N 27 RKN C H11 SING N N 28 RKN C H12 SING N N 29 RKN C H13 SING N N 30 RKN C12 H14 SING N N 31 RKN C9 H15 SING N N 32 # 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 RKN InChI InChI 1.03 "InChI=1S/C14H14ClN/c1-16-10-11-7-8-13(14(15)9-11)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3/p+1" RKN InChIKey InChI 1.03 MDDYEXZTZUUWBH-UHFFFAOYSA-O RKN SMILES_CANONICAL CACTVS 3.385 "C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2" RKN SMILES CACTVS 3.385 "C[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2" RKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2" RKN SMILES "OpenEye OEToolkits" 2.0.6 "C[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2" # 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 RKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-chloranyl-4-phenyl-phenyl)methyl-methyl-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RKN "Create component" 2016-12-16 EBI RKN "Initial release" 2017-05-24 RCSB #