data_JP1 # _chem_comp.id JP1 _chem_comp.name "N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 383.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JP1 _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 1ZXL _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 JP1 C2 C2 C 0 1 Y N N 12.348 97.898 25.903 3.373 0.729 0.147 C2 JP1 1 JP1 C3 C3 C 0 1 Y N N 11.510 96.776 25.878 3.978 0.235 1.292 C3 JP1 2 JP1 C4 C4 C 0 1 Y N N 11.982 95.571 25.340 4.867 -0.820 1.203 C4 JP1 3 JP1 C5 C5 C 0 1 Y N N 13.287 95.491 24.851 5.150 -1.388 -0.026 C5 JP1 4 JP1 C10 C10 C 0 1 Y N N 10.878 99.783 25.807 1.259 1.226 0.370 C10 JP1 5 JP1 C11 C11 C 0 1 Y N N 10.001 100.552 26.584 0.134 2.034 0.264 C11 JP1 6 JP1 C12 C12 C 0 1 Y N N 8.905 101.210 26.021 -1.127 1.483 0.398 C12 JP1 7 JP1 C15 C15 C 0 1 Y N N 10.654 99.681 24.435 1.118 -0.130 0.621 C15 JP1 8 JP1 C19 C19 C 0 1 N N N 7.206 102.926 24.335 -3.609 0.168 0.223 C19 JP1 9 JP1 C23 C23 C 0 1 N N N 4.290 103.959 22.914 -5.773 -2.665 0.000 C23 JP1 10 JP1 C25 C25 C 0 1 N N N 3.590 102.486 24.706 -6.649 -0.957 -1.277 C25 JP1 11 JP1 C26 C26 C 0 1 N N N 5.019 102.098 25.091 -5.973 0.147 -0.457 C26 JP1 12 JP1 O20 O20 O 0 1 N N N 8.002 103.842 24.425 -3.485 1.259 -0.300 O20 JP1 13 JP1 N21 N21 N 0 1 N N N 5.896 103.110 24.486 -4.812 -0.441 0.234 N21 JP1 14 JP1 O24 O24 O 0 1 N N N 3.521 102.794 23.298 -6.989 -2.048 -0.422 O24 JP1 15 JP1 C22 C22 C 0 1 N N N 5.249 104.354 24.052 -5.014 -1.722 0.933 C22 JP1 16 JP1 N17 N17 N 0 1 N N N 7.633 101.709 24.052 -2.545 -0.433 0.791 N17 JP1 17 JP1 C13 C13 C 0 1 Y N N 8.685 101.110 24.652 -1.267 0.125 0.649 C13 JP1 18 JP1 CL16 CL16 CL 0 0 N N N 10.262 100.719 28.351 0.311 3.732 -0.050 CL16 JP1 19 JP1 C14 C14 C 0 1 Y N N 9.558 100.341 23.874 -0.141 -0.680 0.761 C14 JP1 20 JP1 O9 O9 O 0 1 N N N 11.949 99.121 26.382 2.499 1.767 0.233 O9 JP1 21 JP1 C1 C1 C 0 1 Y N N 13.630 97.804 25.415 3.654 0.154 -1.089 C1 JP1 22 JP1 O7 O7 O 0 1 N N N 14.418 98.901 25.452 3.059 0.633 -2.214 O7 JP1 23 JP1 C6 C6 C 0 1 Y N N 14.111 96.609 24.894 4.545 -0.903 -1.172 C6 JP1 24 JP1 CL27 CL27 CL 0 0 N N N 13.949 93.980 24.159 6.268 -2.713 -0.131 CL27 JP1 25 JP1 H3 H3 H 0 1 N N N 10.506 96.839 26.271 3.758 0.676 2.252 H3 JP1 26 JP1 H4 H4 H 0 1 N N N 11.337 94.706 25.304 5.340 -1.202 2.095 H4 JP1 27 JP1 H12 H12 H 0 1 N N N 8.237 101.789 26.641 -2.002 2.110 0.311 H12 JP1 28 JP1 H15 H15 H 0 1 N N N 11.319 99.099 23.814 1.993 -0.757 0.708 H15 JP1 29 JP1 H231 1H23 H 0 0 N N N 4.875 103.725 22.012 -6.000 -3.592 0.526 H231 JP1 30 JP1 H232 2H23 H 0 0 N N N 3.605 104.795 22.708 -5.156 -2.883 -0.871 H232 JP1 31 JP1 H251 1H25 H 0 0 N N N 2.917 101.643 24.923 -7.554 -0.563 -1.739 H251 JP1 32 JP1 H252 2H25 H 0 0 N N N 3.285 103.370 25.286 -5.966 -1.303 -2.053 H252 JP1 33 JP1 H261 1H26 H 0 0 N N N 5.269 101.088 24.733 -6.675 0.544 0.276 H261 JP1 34 JP1 H262 2H26 H 0 0 N N N 5.136 102.089 26.185 -5.641 0.946 -1.119 H262 JP1 35 JP1 H221 1H22 H 0 0 N N N 4.711 104.837 24.881 -4.050 -2.158 1.192 H221 JP1 36 JP1 H222 2H22 H 0 0 N N N 5.998 105.076 23.695 -5.597 -1.552 1.838 H222 JP1 37 JP1 H17 H17 H 0 1 N N N 7.145 101.196 23.346 -2.663 -1.251 1.298 H17 JP1 38 JP1 H14 H14 H 0 1 N N N 9.380 100.256 22.812 -0.251 -1.737 0.956 H14 JP1 39 JP1 HO7 HO7 H 0 1 N N N 14.603 99.128 26.356 2.238 0.134 -2.330 HO7 JP1 40 JP1 H6 H6 H 0 1 N N N 15.124 96.549 24.523 4.768 -1.348 -2.130 H6 JP1 41 # 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 JP1 C2 C3 DOUB Y N 1 JP1 C2 O9 SING N N 2 JP1 C2 C1 SING Y N 3 JP1 C3 C4 SING Y N 4 JP1 C3 H3 SING N N 5 JP1 C4 C5 DOUB Y N 6 JP1 C4 H4 SING N N 7 JP1 C5 C6 SING Y N 8 JP1 C5 CL27 SING N N 9 JP1 C10 C11 SING Y N 10 JP1 C10 C15 DOUB Y N 11 JP1 C10 O9 SING N N 12 JP1 C11 C12 DOUB Y N 13 JP1 C11 CL16 SING N N 14 JP1 C12 C13 SING Y N 15 JP1 C12 H12 SING N N 16 JP1 C15 C14 SING Y N 17 JP1 C15 H15 SING N N 18 JP1 C19 O20 DOUB N N 19 JP1 C19 N21 SING N N 20 JP1 C19 N17 SING N N 21 JP1 C23 O24 SING N N 22 JP1 C23 C22 SING N N 23 JP1 C23 H231 SING N N 24 JP1 C23 H232 SING N N 25 JP1 C25 C26 SING N N 26 JP1 C25 O24 SING N N 27 JP1 C25 H251 SING N N 28 JP1 C25 H252 SING N N 29 JP1 C26 N21 SING N N 30 JP1 C26 H261 SING N N 31 JP1 C26 H262 SING N N 32 JP1 N21 C22 SING N N 33 JP1 C22 H221 SING N N 34 JP1 C22 H222 SING N N 35 JP1 N17 C13 SING N N 36 JP1 N17 H17 SING N N 37 JP1 C13 C14 DOUB Y N 38 JP1 C14 H14 SING N N 39 JP1 C1 O7 SING N N 40 JP1 C1 C6 DOUB Y N 41 JP1 O7 HO7 SING N N 42 JP1 C6 H6 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 JP1 SMILES ACDLabs 10.04 "O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CCOCC3" JP1 SMILES_CANONICAL CACTVS 3.341 "Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl" JP1 SMILES CACTVS 3.341 "Oc1cc(Cl)ccc1Oc2ccc(NC(=O)N3CCOCC3)cc2Cl" JP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc(cc3O)Cl" JP1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1NC(=O)N2CCOCC2)Cl)Oc3ccc(cc3O)Cl" JP1 InChI InChI 1.03 "InChI=1S/C17H16Cl2N2O4/c18-11-1-3-16(14(22)9-11)25-15-4-2-12(10-13(15)19)20-17(23)21-5-7-24-8-6-21/h1-4,9-10,22H,5-8H2,(H,20,23)" JP1 InChIKey InChI 1.03 SYRBFAPNWNPMEH-UHFFFAOYSA-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 JP1 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]morpholine-4-carboxamide" JP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-chloro-4-(4-chloro-2-hydroxy-phenoxy)phenyl]morpholine-4-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 JP1 "Create component" 2005-06-15 RCSB JP1 "Modify descriptor" 2011-06-04 RCSB #