data_EEY # _chem_comp.id EEY _chem_comp.name "2-chloro-5-nitro-N-(pyridin-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-08 _chem_comp.pdbx_modified_date 2018-12-07 _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 277.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EEY _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 6C1I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 EEY C10 C1 C 0 1 N N N 18.136 62.370 15.305 -0.658 0.444 -0.094 C10 EEY 1 EEY N12 N1 N 0 1 N N N 16.697 62.745 15.330 -1.306 -0.738 -0.076 N12 EEY 2 EEY C13 C2 C 0 1 Y N N 15.631 62.034 14.589 -2.698 -0.768 -0.008 C13 EEY 3 EEY C15 C3 C 0 1 Y N N 13.566 60.734 14.612 -4.799 -1.780 -0.535 C15 EEY 4 EEY C17 C4 C 0 1 Y N N 14.567 61.265 12.618 -4.779 0.146 0.735 C17 EEY 5 EEY C01 C5 C 0 1 Y N N 20.740 64.772 17.871 3.587 0.539 0.028 C01 EEY 6 EEY C02 C6 C 0 1 Y N N 20.931 64.794 16.489 2.875 1.723 -0.030 C02 EEY 7 EEY C03 C7 C 0 1 Y N N 20.117 64.033 15.626 1.494 1.700 -0.070 C03 EEY 8 EEY C04 C8 C 0 1 Y N N 19.101 63.234 16.175 0.819 0.477 -0.052 C04 EEY 9 EEY C05 C9 C 0 1 Y N N 18.914 63.217 17.554 1.546 -0.714 0.007 C05 EEY 10 EEY C06 C10 C 0 1 Y N N 19.719 63.972 18.400 2.924 -0.675 0.047 C06 EEY 11 EEY C14 C11 C 0 1 Y N N 14.576 61.414 15.277 -3.423 -1.786 -0.627 C14 EEY 12 EEY C18 C12 C 0 1 Y N N 15.611 61.954 13.226 -3.402 0.215 0.686 C18 EEY 13 EEY N07 N2 N 1 1 N N N 19.448 63.879 19.840 3.695 -1.937 0.103 N07 EEY 14 EEY N16 N3 N 0 1 Y N N 13.588 60.682 13.302 -5.429 -0.828 0.127 N16 EEY 15 EEY O08 O1 O -1 1 N N N 20.209 64.606 20.802 3.114 -3.007 0.119 O08 EEY 16 EEY O09 O2 O 0 1 N N N 18.405 63.035 20.257 4.913 -1.906 0.133 O09 EEY 17 EEY O11 O3 O 0 1 N N N 18.531 61.459 14.651 -1.288 1.482 -0.150 O11 EEY 18 EEY CL1 CL1 CL 0 0 N Y N 19.517 64.307 13.692 0.600 3.187 -0.143 CL1 EEY 19 EEY H1 H1 H 0 1 N N N 16.431 63.532 15.886 -0.804 -1.567 -0.111 H1 EEY 20 EEY H2 H2 H 0 1 N N N 12.773 60.254 15.166 -5.369 -2.565 -1.011 H2 EEY 21 EEY H3 H3 H 0 1 N N N 14.551 61.201 11.540 -5.332 0.904 1.270 H3 EEY 22 EEY H4 H4 H 0 1 N N N 21.369 65.362 18.522 4.667 0.562 0.055 H4 EEY 23 EEY H5 H5 H 0 1 N N N 21.718 65.406 16.073 3.399 2.667 -0.044 H5 EEY 24 EEY H6 H6 H 0 1 N N N 18.129 62.606 17.975 1.030 -1.663 0.022 H6 EEY 25 EEY H7 H7 H 0 1 N N N 14.550 61.468 16.355 -2.914 -2.568 -1.170 H7 EEY 26 EEY H8 H8 H 0 1 N N N 16.388 62.415 12.634 -2.876 1.020 1.179 H8 EEY 27 # 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 EEY C17 C18 DOUB Y N 1 EEY C17 N16 SING Y N 2 EEY C18 C13 SING Y N 3 EEY N16 C15 DOUB Y N 4 EEY C13 C14 DOUB Y N 5 EEY C13 N12 SING N N 6 EEY C15 C14 SING Y N 7 EEY O11 C10 DOUB N N 8 EEY C10 N12 SING N N 9 EEY C10 C04 SING N N 10 EEY C03 C04 DOUB Y N 11 EEY C03 C02 SING Y N 12 EEY C04 C05 SING Y N 13 EEY C02 C01 DOUB Y N 14 EEY C05 C06 DOUB Y N 15 EEY C01 C06 SING Y N 16 EEY C06 N07 SING N N 17 EEY N07 O09 DOUB N N 18 EEY N07 O08 SING N N 19 EEY C03 CL1 SING N N 20 EEY N12 H1 SING N N 21 EEY C15 H2 SING N N 22 EEY C17 H3 SING N N 23 EEY C01 H4 SING N N 24 EEY C02 H5 SING N N 25 EEY C05 H6 SING N N 26 EEY C14 H7 SING N N 27 EEY C18 H8 SING N N 28 # 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 EEY SMILES ACDLabs 12.01 "C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)=O" EEY InChI InChI 1.03 "InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)" EEY InChIKey InChI 1.03 FRPJSHKMZHWJBE-UHFFFAOYSA-N EEY SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2" EEY SMILES CACTVS 3.385 "[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2" EEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl" EEY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl" # 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 EEY "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-5-nitro-N-(pyridin-4-yl)benzamide" EEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-chloranyl-5-nitro-~{N}-pyridin-4-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EEY "Create component" 2018-01-08 RCSB EEY "Initial release" 2018-12-12 RCSB #