data_BRS # _chem_comp.id BRS _chem_comp.name "2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DNP-19 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-12-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 322.701 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BRS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KFY _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 BRS N1 N1 N 1 1 N N N 36.731 -21.951 -50.716 -3.731 1.605 0.899 N1 BRS 1 BRS O2 O2 O 0 1 N N N 36.029 -21.059 -50.223 -3.619 2.810 0.763 O2 BRS 2 BRS O3 O3 O -1 1 N N N 37.918 -21.944 -50.366 -4.682 1.146 1.506 O3 BRS 3 BRS N4 N4 N 1 1 N N N 37.695 -26.036 -53.622 -2.023 -2.981 0.109 N4 BRS 4 BRS O5 O5 O -1 1 N N N 37.333 -26.925 -54.413 -1.185 -3.729 -0.363 O5 BRS 5 BRS O6 O6 O 0 1 N N N 38.883 -26.025 -53.269 -2.974 -3.439 0.717 O6 BRS 6 BRS C7 C7 C 0 1 Y N N 37.105 -24.007 -52.212 -2.837 -0.669 0.479 C7 BRS 7 BRS C8 C8 C 0 1 Y N N 36.707 -25.003 -53.110 -1.885 -1.517 -0.057 C8 BRS 8 BRS C9 C9 C 0 1 Y N N 35.389 -25.052 -53.542 -0.805 -0.999 -0.747 C9 BRS 9 BRS C10 C10 C 0 1 Y N N 34.428 -24.123 -53.095 -0.674 0.368 -0.903 C10 BRS 10 BRS C11 C11 C 0 1 Y N N 34.804 -23.089 -52.175 -1.625 1.220 -0.362 C11 BRS 11 BRS C12 C12 C 0 1 Y N N 36.185 -23.038 -51.714 -2.711 0.698 0.325 C12 BRS 12 BRS O13 O13 O 0 1 N N N 33.842 -22.162 -51.728 -1.499 2.565 -0.514 O13 BRS 13 BRS C14 C14 C 0 1 Y N N 33.529 -22.978 -55.819 2.470 1.692 -0.308 C14 BRS 14 BRS C15 C15 C 0 1 Y N N 33.021 -24.151 -55.216 1.770 0.651 -0.889 C15 BRS 15 BRS C16 C16 C 0 1 Y N N 32.553 -25.201 -56.063 2.229 -0.647 -0.764 C16 BRS 16 BRS C17 C17 C 0 1 Y N N 32.600 -25.065 -57.465 3.393 -0.904 -0.065 C17 BRS 17 BRS C18 C18 C 0 1 Y N N 33.110 -23.888 -58.039 4.095 0.137 0.517 C18 BRS 18 BRS C19 C19 C 0 1 Y N N 33.576 -22.842 -57.212 3.632 1.435 0.395 C19 BRS 19 BRS CL20 CL20 CL 0 0 N N N 33.162 -23.732 -59.798 5.554 -0.186 1.401 CL20 BRS 20 BRS C21 C21 C 0 1 N N R 32.990 -24.251 -53.643 0.503 0.931 -1.656 C21 BRS 21 BRS C22 C22 C 0 1 N N N 32.400 -25.581 -53.153 0.587 0.277 -3.036 C22 BRS 22 BRS HC7 HC7 H 0 1 N N N 38.160 -23.985 -51.892 -3.680 -1.076 1.017 HC7 BRS 23 BRS HC9 HC9 H 0 1 N N N 35.100 -25.844 -54.254 -0.063 -1.663 -1.165 HC9 BRS 24 BRS HO13 HO13 H 0 0 N N N 34.091 -21.477 -51.119 -0.993 2.886 0.245 HO13 BRS 25 BRS HC14 HC14 H 0 0 N N N 33.897 -22.151 -55.189 2.109 2.705 -0.403 HC14 BRS 26 BRS HC16 HC16 H 0 0 N N N 32.149 -26.131 -55.628 1.681 -1.459 -1.218 HC16 BRS 27 BRS HC17 HC17 H 0 0 N N N 32.237 -25.880 -58.113 3.754 -1.918 0.030 HC17 BRS 28 BRS HC19 HC19 H 0 0 N N N 33.978 -21.916 -57.656 4.179 2.248 0.849 HC19 BRS 29 BRS HC21 HC21 H 0 0 N N N 32.340 -23.425 -53.271 0.379 2.008 -1.771 HC21 BRS 30 BRS H221 1H22 H 0 0 N N N 32.447 -25.688 -52.044 1.439 0.685 -3.581 H221 BRS 31 BRS H222 2H22 H 0 0 N N N 31.362 -25.673 -53.549 0.711 -0.800 -2.921 H222 BRS 32 BRS H223 3H22 H 0 0 N N N 33.039 -26.456 -53.417 -0.329 0.480 -3.591 H223 BRS 33 # # 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 BRS N1 O2 DOUB N N 1 BRS N1 O3 SING N N 2 BRS N1 C12 SING N N 3 BRS N4 O5 SING N N 4 BRS N4 O6 DOUB N N 5 BRS N4 C8 SING N N 6 BRS C7 C8 DOUB Y N 7 BRS C7 C12 SING Y N 8 BRS C7 HC7 SING N N 9 BRS C8 C9 SING Y N 10 BRS C9 C10 DOUB Y N 11 BRS C9 HC9 SING N N 12 BRS C10 C11 SING Y N 13 BRS C10 C21 SING N N 14 BRS C11 C12 DOUB Y N 15 BRS C11 O13 SING N N 16 BRS O13 HO13 SING N N 17 BRS C14 C15 DOUB Y N 18 BRS C14 C19 SING Y N 19 BRS C14 HC14 SING N N 20 BRS C15 C16 SING Y N 21 BRS C15 C21 SING N N 22 BRS C16 C17 DOUB Y N 23 BRS C16 HC16 SING N N 24 BRS C17 C18 SING Y N 25 BRS C17 HC17 SING N N 26 BRS C18 C19 DOUB Y N 27 BRS C18 CL20 SING N N 28 BRS C19 HC19 SING N N 29 BRS C21 C22 SING N N 30 BRS C21 HC21 SING N N 31 BRS C22 H221 SING N N 32 BRS C22 H222 SING N N 33 BRS C22 H223 SING N N 34 # # 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 BRS SMILES ACDLabs 10.04 "Clc1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)C" BRS SMILES_CANONICAL CACTVS 3.341 "C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O" BRS SMILES CACTVS 3.341 "C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O" BRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]" BRS SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]" BRS InChI InChI 1.03 "InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1" BRS InChIKey InChI 1.03 MOZUMFSUQQHSCO-MRVPVSSYSA-N # # 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 BRS "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol" BRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitro-phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BRS "Create component" 2001-12-07 RCSB BRS "Modify descriptor" 2011-06-04 RCSB BRS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BRS _pdbx_chem_comp_synonyms.name DNP-19 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##