data_DYR # _chem_comp.id DYR _chem_comp.name "2-carbazol-9-yl-N-(2-chloranyl-6-cyano-phenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H14 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-20 _chem_comp.pdbx_modified_date 2020-03-27 _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 359.808 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DYR _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 6KX5 _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 DYR C10 C1 C 0 1 Y N N 1.499 -21.613 21.277 4.413 -1.725 -0.845 C10 DYR 1 DYR C13 C2 C 0 1 Y N N 2.398 -24.029 20.198 2.162 -2.490 0.599 C13 DYR 2 DYR C15 C3 C 0 1 N N N 2.728 -24.453 16.484 -0.674 0.003 0.635 C15 DYR 3 DYR C20 C4 C 0 1 Y N N -0.397 -25.499 13.327 -4.609 1.430 -0.981 C20 DYR 4 DYR C21 C5 C 0 1 Y N N -1.219 -26.435 13.918 -5.192 0.274 -1.453 C21 DYR 5 DYR C22 C6 C 0 1 Y N N -1.195 -26.593 15.292 -4.700 -0.964 -1.074 C22 DYR 6 DYR C01 C7 C 0 1 Y N N 2.534 -18.491 17.833 4.134 3.009 -0.776 C01 DYR 7 DYR C02 C8 C 0 1 Y N N 2.141 -19.225 18.961 4.411 1.666 -0.920 C02 DYR 8 DYR C03 C9 C 0 1 Y N N 2.361 -20.624 18.997 3.556 0.720 -0.361 C03 DYR 9 DYR C04 C10 C 0 1 Y N N 2.950 -21.273 17.929 2.417 1.133 0.346 C04 DYR 10 DYR C05 C11 C 0 1 Y N N 3.349 -20.522 16.789 2.154 2.493 0.480 C05 DYR 11 DYR C06 C12 C 0 1 Y N N 3.130 -19.153 16.756 3.009 3.419 -0.078 C06 DYR 12 DYR C08 C13 C 0 1 Y N N 2.546 -22.832 19.463 2.418 -1.137 0.396 C08 DYR 13 DYR C09 C14 C 0 1 Y N N 2.095 -21.648 19.996 3.557 -0.755 -0.328 C09 DYR 14 DYR C11 C15 C 0 1 Y N N 1.374 -22.795 22.008 4.137 -3.059 -0.642 C11 DYR 15 DYR C12 C16 C 0 1 Y N N 1.831 -24.002 21.464 3.014 -3.439 0.078 C12 DYR 16 DYR C14 C17 C 0 1 N N N 3.664 -23.627 17.364 0.507 0.024 1.570 C14 DYR 17 DYR C18 C18 C 0 1 Y N N 0.482 -24.856 15.462 -3.019 0.101 0.268 C18 DYR 18 DYR C19 C19 C 0 1 Y N N 0.457 -24.717 14.094 -3.515 1.356 -0.115 C19 DYR 19 DYR C23 C20 C 0 1 Y N N -0.346 -25.791 16.048 -3.619 -1.053 -0.218 C23 DYR 20 DYR C25 C21 C 0 1 N N N 1.351 -23.687 13.431 -2.904 2.553 0.378 C25 DYR 21 DYR N07 N1 N 0 1 Y N N 3.050 -22.599 18.222 1.748 0.007 0.791 N07 DYR 22 DYR N17 N2 N 0 1 N N N 1.353 -24.036 16.299 -1.927 0.014 1.131 N17 DYR 23 DYR N26 N3 N 0 1 N N N 2.027 -22.920 12.960 -2.420 3.503 0.770 N26 DYR 24 DYR O16 O1 O 0 1 N N N 3.139 -25.434 15.939 -0.497 -0.023 -0.565 O16 DYR 25 DYR CL1 CL1 CL 0 0 N N N -0.298 -25.990 17.803 -3.011 -2.610 0.251 CL24 DYR 26 DYR H1 H1 H 0 1 N N N 1.143 -20.679 21.687 5.287 -1.432 -1.406 H1 DYR 27 DYR H2 H2 H 0 1 N N N 2.727 -24.966 19.774 1.290 -2.796 1.158 H2 DYR 28 DYR H3 H3 H 0 1 N N N -0.417 -25.372 12.255 -4.994 2.393 -1.284 H3 DYR 29 DYR H4 H4 H 0 1 N N N -1.877 -27.041 13.312 -6.038 0.334 -2.122 H4 DYR 30 DYR H5 H5 H 0 1 N N N -1.826 -27.328 15.771 -5.164 -1.864 -1.448 H5 DYR 31 DYR H6 H6 H 0 1 N N N 2.378 -17.423 17.797 4.797 3.744 -1.209 H6 DYR 32 DYR H7 H7 H 0 1 N N N 1.673 -18.727 19.797 5.289 1.350 -1.464 H7 DYR 33 DYR H8 H8 H 0 1 N N N 3.821 -21.016 15.952 1.280 2.823 1.022 H8 DYR 34 DYR H9 H9 H 0 1 N N N 3.425 -18.589 15.883 2.800 4.473 0.029 H9 DYR 35 DYR H10 H10 H 0 1 N N N 0.926 -22.779 22.991 4.797 -3.813 -1.045 H10 DYR 36 DYR H11 H11 H 0 1 N N N 1.742 -24.916 22.033 2.810 -4.487 0.239 H11 DYR 37 DYR H12 H12 H 0 1 N N N 4.204 -24.326 18.020 0.473 0.927 2.179 H12 DYR 38 DYR H13 H13 H 0 1 N N N 4.380 -23.120 16.700 0.473 -0.852 2.218 H13 DYR 39 DYR H14 H14 H 0 1 N N N 1.008 -23.205 16.735 -2.070 -0.040 2.089 H14 DYR 40 # # 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 DYR N26 C25 TRIP N N 1 DYR C20 C21 DOUB Y N 2 DYR C20 C19 SING Y N 3 DYR C25 C19 SING N N 4 DYR C21 C22 SING Y N 5 DYR C19 C18 DOUB Y N 6 DYR C22 C23 DOUB Y N 7 DYR C18 C23 SING Y N 8 DYR C18 N17 SING N N 9 DYR O16 C15 DOUB N N 10 DYR C23 CL1 SING N N 11 DYR N17 C15 SING N N 12 DYR C15 C14 SING N N 13 DYR C06 C05 DOUB Y N 14 DYR C06 C01 SING Y N 15 DYR C05 C04 SING Y N 16 DYR C14 N07 SING N N 17 DYR C01 C02 DOUB Y N 18 DYR C04 N07 SING Y N 19 DYR C04 C03 DOUB Y N 20 DYR N07 C08 SING Y N 21 DYR C02 C03 SING Y N 22 DYR C03 C09 SING Y N 23 DYR C08 C09 DOUB Y N 24 DYR C08 C13 SING Y N 25 DYR C09 C10 SING Y N 26 DYR C13 C12 DOUB Y N 27 DYR C10 C11 DOUB Y N 28 DYR C12 C11 SING Y N 29 DYR C10 H1 SING N N 30 DYR C13 H2 SING N N 31 DYR C20 H3 SING N N 32 DYR C21 H4 SING N N 33 DYR C22 H5 SING N N 34 DYR C01 H6 SING N N 35 DYR C02 H7 SING N N 36 DYR C05 H8 SING N N 37 DYR C06 H9 SING N N 38 DYR C11 H10 SING N N 39 DYR C12 H11 SING N N 40 DYR C14 H12 SING N N 41 DYR C14 H13 SING N N 42 DYR N17 H14 SING N N 43 # # 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 DYR InChI InChI 1.03 "InChI=1S/C21H14ClN3O/c22-17-9-5-6-14(12-23)21(17)24-20(26)13-25-18-10-3-1-7-15(18)16-8-2-4-11-19(16)25/h1-11H,13H2,(H,24,26)" DYR InChIKey InChI 1.03 ZDAKKNHUWVTCRS-UHFFFAOYSA-N DYR SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4ccccc24" DYR SMILES CACTVS 3.385 "Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4ccccc24" DYR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3n2CC(=O)Nc4c(cccc4Cl)C#N" DYR SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3n2CC(=O)Nc4c(cccc4Cl)C#N" # _pdbx_chem_comp_identifier.comp_id DYR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-carbazol-9-yl-~{N}-(2-chloranyl-6-cyano-phenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DYR "Create component" 2019-09-20 PDBJ DYR "Initial release" 2020-04-01 RCSB ##