data_C8K # _chem_comp.id C8K _chem_comp.name "~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 Br F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-20 _chem_comp.pdbx_modified_date 2018-01-12 _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 353.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C8K _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 6F0E _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 C8K C3 C1 C 0 1 Y N N 34.641 7.319 -17.793 1.424 0.997 0.039 C3 C8K 1 C8K C4 C2 C 0 1 Y N N 34.123 6.479 -16.819 2.642 1.659 0.207 C4 C8K 2 C8K C1 C3 C 0 1 Y N N 34.484 9.170 -16.376 2.490 -1.038 -0.172 C1 C8K 3 C8K N2 N1 N 0 1 Y N N 34.821 8.641 -17.566 1.391 -0.318 -0.143 N2 C8K 4 C8K C5 C4 C 0 1 Y N N 33.768 6.996 -15.586 3.819 0.922 0.180 C5 C8K 5 C8K C6 C5 C 0 1 Y N N 33.946 8.364 -15.367 3.735 -0.448 -0.012 C6 C8K 6 C8K F13 F1 F 0 1 N N N 33.950 5.174 -17.076 2.675 2.997 0.391 F13 C8K 7 C8K BR1 BR1 BR 0 0 N N N 33.475 9.104 -13.693 5.305 -1.502 -0.057 BR14 C8K 8 C8K C15 C6 C 0 1 N N N 35.018 6.735 -19.107 0.160 1.766 0.071 C15 C8K 9 C8K N16 N2 N 0 1 N N N 36.180 7.096 -19.644 -1.018 1.131 -0.085 N16 C8K 10 C8K O17 O1 O 0 1 N N N 34.247 5.949 -19.630 0.185 2.969 0.237 O17 C8K 11 C8K C18 C7 C 0 1 N N N 36.517 6.741 -21.005 -2.270 1.892 -0.054 C18 C8K 12 C8K C19 C8 C 0 1 Y N N 37.692 5.806 -20.975 -3.433 0.954 -0.250 C19 C8K 13 C8K C20 C9 C 0 1 Y N N 37.644 4.667 -20.184 -4.035 0.363 0.845 C20 C8K 14 C8K C21 C10 C 0 1 Y N N 38.763 3.859 -20.203 -5.104 -0.500 0.667 C21 C8K 15 C8K C22 C11 C 0 1 Y N N 39.868 4.141 -20.951 -5.571 -0.769 -0.617 C22 C8K 16 C8K C23 C12 C 0 1 Y N N 39.942 5.273 -21.753 -4.963 -0.172 -1.710 C23 C8K 17 C8K C24 C13 C 0 1 Y N N 38.820 6.103 -21.754 -3.900 0.692 -1.525 C24 C8K 18 C8K O25 O2 O 0 1 N N N 40.814 3.168 -20.767 -6.619 -1.638 -0.527 O25 C8K 19 C8K O26 O3 O 0 1 N N N 38.973 2.696 -19.526 -5.860 -1.200 1.562 O26 C8K 20 C8K C27 C14 C 0 1 N N N 40.260 2.157 -19.912 -6.529 -2.215 0.789 C27 C8K 21 C8K H1 H1 H 0 1 N N N 34.630 10.225 -16.198 2.422 -2.106 -0.322 H1 C8K 22 C8K H2 H2 H 0 1 N N N 33.364 6.359 -14.813 4.776 1.405 0.307 H2 C8K 23 C8K H3 H3 H 0 1 N N N 36.832 7.622 -19.097 -1.038 0.170 -0.218 H3 C8K 24 C8K H4 H4 H 0 1 N N N 36.778 7.647 -21.571 -2.366 2.394 0.909 H4 C8K 25 C8K H5 H5 H 0 1 N N N 35.659 6.244 -21.482 -2.263 2.635 -0.852 H5 C8K 26 C8K H6 H6 H 0 1 N N N 36.778 4.426 -19.586 -3.670 0.573 1.840 H6 C8K 27 C8K H7 H7 H 0 1 N N N 40.818 5.498 -22.343 -5.323 -0.379 -2.707 H7 C8K 28 C8K H8 H8 H 0 1 N N N 38.820 6.992 -22.367 -3.428 1.156 -2.378 H8 C8K 29 C8K H9 H9 H 0 1 N N N 40.140 1.208 -20.455 -7.523 -2.410 1.191 H9 C8K 30 C8K H10 H10 H 0 1 N N N 40.898 1.997 -19.030 -5.937 -3.130 0.766 H10 C8K 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 C8K C24 C23 DOUB Y N 1 C8K C24 C19 SING Y N 2 C8K C23 C22 SING Y N 3 C8K C18 C19 SING N N 4 C8K C18 N16 SING N N 5 C8K C19 C20 DOUB Y N 6 C8K C22 O25 SING N N 7 C8K C22 C21 DOUB Y N 8 C8K O25 C27 SING N N 9 C8K C21 C20 SING Y N 10 C8K C21 O26 SING N N 11 C8K C27 O26 SING N N 12 C8K N16 C15 SING N N 13 C8K O17 C15 DOUB N N 14 C8K C15 C3 SING N N 15 C8K C3 N2 DOUB Y N 16 C8K C3 C4 SING Y N 17 C8K N2 C1 SING Y N 18 C8K F13 C4 SING N N 19 C8K C4 C5 DOUB Y N 20 C8K C1 C6 DOUB Y N 21 C8K C5 C6 SING Y N 22 C8K C6 BR1 SING N N 23 C8K C1 H1 SING N N 24 C8K C5 H2 SING N N 25 C8K N16 H3 SING N N 26 C8K C18 H4 SING N N 27 C8K C18 H5 SING N N 28 C8K C20 H6 SING N N 29 C8K C23 H7 SING N N 30 C8K C24 H8 SING N N 31 C8K C27 H9 SING N N 32 C8K C27 H10 SING N N 33 # 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 C8K InChI InChI 1.03 "InChI=1S/C14H10BrFN2O3/c15-9-4-10(16)13(17-6-9)14(19)18-5-8-1-2-11-12(3-8)21-7-20-11/h1-4,6H,5,7H2,(H,18,19)" C8K InChIKey InChI 1.03 NBPWKDCTKUAUCU-UHFFFAOYSA-N C8K SMILES_CANONICAL CACTVS 3.385 "Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2" C8K SMILES CACTVS 3.385 "Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2" C8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2" C8K SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2" # 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 C8K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C8K "Create component" 2017-11-20 EBI C8K "Initial release" 2018-01-17 RCSB #