data_A5K # _chem_comp.id A5K _chem_comp.name "1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 Cl F3 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 279.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A5K _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 5ORP _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 A5K C10 C1 C 0 1 Y N N 0.023 29.225 -22.091 1.594 -0.988 -0.071 C10 A5K 1 A5K C9 C2 C 0 1 Y N N 0.186 30.220 -23.021 0.210 -0.981 -0.077 C9 A5K 2 A5K C8 C3 C 0 1 N N N 1.642 32.656 -24.372 -2.366 1.018 -1.169 C8 A5K 3 A5K C7 C4 C 0 1 N N N 0.657 33.473 -25.208 -3.727 0.622 -1.526 C7 A5K 4 A5K C4 C5 C 0 1 N N N 1.716 30.879 -26.110 -2.364 0.826 1.216 C4 A5K 5 A5K C5 C6 C 0 1 N N N 0.351 30.754 -26.782 -3.645 0.119 1.707 C5 A5K 6 A5K C6 C7 C 0 1 N N N -0.426 32.055 -26.878 -4.599 -0.208 0.542 C6 A5K 7 A5K C3 C8 C 0 1 Y N N 1.383 30.288 -23.765 -0.461 0.237 -0.002 C3 A5K 8 A5K C2 C9 C 0 1 Y N N 2.182 28.444 -22.648 1.532 1.397 0.076 C2 A5K 9 A5K C1 C10 C 0 1 Y N N 1.039 28.312 -21.885 2.262 0.227 0.009 C1 A5K 10 A5K CL CL1 CL 0 0 N N N -1.100 31.352 -23.286 -0.677 -2.470 -0.177 CL A5K 11 A5K C C11 C 0 1 N N N 0.913 27.224 -20.879 3.768 0.268 0.025 C A5K 12 A5K F2 F1 F 0 1 N N N 0.354 26.116 -21.383 4.197 1.380 0.758 F2 A5K 13 A5K F1 F2 F 0 1 N N N 0.154 27.574 -19.829 4.260 -0.900 0.618 F1 A5K 14 A5K F F3 F 0 1 N N N 2.094 26.846 -20.375 4.245 0.362 -1.287 F A5K 15 A5K N N1 N 0 1 Y N N 2.357 29.400 -23.573 0.213 1.373 0.074 N A5K 16 A5K N1 N2 N 0 1 N N N 1.594 31.234 -24.700 -1.852 0.259 -0.007 N1 A5K 17 A5K N2 N3 N 0 1 N N N -0.548 32.733 -25.586 -4.685 0.861 -0.422 N2 A5K 18 A5K H1 H1 H 0 1 N N N -0.893 29.156 -21.524 2.142 -1.917 -0.124 H1 A5K 19 A5K H2 H2 H 0 1 N N N 2.660 33.029 -24.559 -1.712 0.844 -2.023 H2 A5K 20 A5K H3 H3 H 0 1 N N N 1.394 32.783 -23.308 -2.359 2.081 -0.929 H3 A5K 21 A5K H4 H4 H 0 1 N N N 1.167 33.798 -26.127 -4.044 1.192 -2.399 H4 A5K 22 A5K H5 H5 H 0 1 N N N 0.354 34.355 -24.625 -3.733 -0.439 -1.775 H5 A5K 23 A5K H6 H6 H 0 1 N N N 2.242 29.917 -26.191 -2.586 1.880 1.049 H6 A5K 24 A5K H7 H7 H 0 1 N N N 2.296 31.659 -26.625 -1.600 0.745 1.989 H7 A5K 25 A5K H8 H8 H 0 1 N N N -0.251 30.036 -26.206 -3.368 -0.808 2.210 H8 A5K 26 A5K H9 H9 H 0 1 N N N 0.504 30.369 -27.801 -4.159 0.768 2.416 H9 A5K 27 A5K H10 H10 H 0 1 N N N 0.093 32.725 -27.580 -4.246 -1.109 0.040 H10 A5K 28 A5K H11 H11 H 0 1 N N N -1.435 31.836 -27.258 -5.594 -0.399 0.945 H11 A5K 29 A5K H12 H12 H 0 1 N N N 2.982 27.736 -22.491 2.048 2.344 0.139 H12 A5K 30 A5K H13 H13 H 0 1 N N N -1.313 33.375 -25.635 -5.626 0.955 -0.774 H13 A5K 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 A5K C6 C5 SING N N 1 A5K C6 N2 SING N N 2 A5K C5 C4 SING N N 3 A5K C4 N1 SING N N 4 A5K N2 C7 SING N N 5 A5K C7 C8 SING N N 6 A5K N1 C8 SING N N 7 A5K N1 C3 SING N N 8 A5K C3 N DOUB Y N 9 A5K C3 C9 SING Y N 10 A5K N C2 SING Y N 11 A5K CL C9 SING N N 12 A5K C9 C10 DOUB Y N 13 A5K C2 C1 DOUB Y N 14 A5K C10 C1 SING Y N 15 A5K C1 C SING N N 16 A5K F2 C SING N N 17 A5K C F SING N N 18 A5K C F1 SING N N 19 A5K C10 H1 SING N N 20 A5K C8 H2 SING N N 21 A5K C8 H3 SING N N 22 A5K C7 H4 SING N N 23 A5K C7 H5 SING N N 24 A5K C4 H6 SING N N 25 A5K C4 H7 SING N N 26 A5K C5 H8 SING N N 27 A5K C5 H9 SING N N 28 A5K C6 H10 SING N N 29 A5K C6 H11 SING N N 30 A5K C2 H12 SING N N 31 A5K N2 H13 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 A5K InChI InChI 1.03 "InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2" A5K InChIKey InChI 1.03 PKKLERQDFWUWNM-UHFFFAOYSA-N A5K SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1" A5K SMILES CACTVS 3.385 "FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1" A5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F" A5K SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F" # 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 A5K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A5K "Create component" 2017-08-16 EBI A5K "Initial release" 2017-11-01 RCSB #