data_IHU # _chem_comp.id IHU _chem_comp.name "N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-29 _chem_comp.pdbx_modified_date 2021-03-01 _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 338.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IHU _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 2ATI _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 IHU C51 C51 C 0 1 N N N 18.620 84.151 102.624 5.357 -3.030 -0.574 C51 IHU 1 IHU O54 O54 O 0 1 N N N 18.663 85.503 103.093 4.064 -2.457 -0.368 O54 IHU 2 IHU C19 C19 C 0 1 Y N N 17.435 86.036 103.346 4.256 -1.135 -0.111 C19 IHU 3 IHU C20 C20 C 0 1 Y N N 16.341 85.759 102.530 5.539 -0.612 -0.092 C20 IHU 4 IHU C21 C21 C 0 1 Y N N 15.108 86.352 102.785 5.735 0.732 0.169 C21 IHU 5 IHU C22 C22 C 0 1 Y N N 14.971 87.227 103.858 4.649 1.559 0.412 C22 IHU 6 IHU O55 O55 O 0 1 N N N 13.766 87.814 104.090 4.845 2.880 0.668 O55 IHU 7 IHU C23 C23 C 0 1 Y N N 16.064 87.504 104.676 3.363 1.041 0.393 C23 IHU 8 IHU C18 C18 C 0 1 Y N N 17.298 86.906 104.425 3.163 -0.305 0.127 C18 IHU 9 IHU N17 N17 N 0 1 N N N 18.378 87.119 105.177 1.865 -0.832 0.107 N17 IHU 10 IHU C15 C15 C 0 1 N N N 18.466 87.876 106.270 0.807 -0.011 -0.046 C15 IHU 11 IHU O16 O16 O 0 1 N N N 17.496 88.463 106.749 0.982 1.169 -0.282 O16 IHU 12 IHU N14 N14 N 0 1 N N N 19.659 87.935 106.860 -0.445 -0.498 0.062 N14 IHU 13 IHU C12 C12 C 0 1 N N N 20.720 87.297 106.368 -1.503 0.323 -0.091 C12 IHU 14 IHU O13 O13 O 0 1 N N N 20.724 86.667 105.311 -1.328 1.502 -0.327 O13 IHU 15 IHU C3 C3 C 0 1 Y N N 22.003 87.431 107.192 -2.874 -0.210 0.028 C3 IHU 16 IHU C4 C4 C 0 1 Y N N 21.994 86.983 108.510 -3.078 -1.565 0.299 C4 IHU 17 IHU C5 C5 C 0 1 Y N N 23.169 86.948 109.255 -4.360 -2.058 0.408 C5 IHU 18 IHU C6 C6 C 0 1 Y N N 24.361 87.367 108.674 -5.448 -1.211 0.250 C6 IHU 19 IHU F10 F10 F 0 1 N N N 25.514 87.310 109.369 -6.703 -1.700 0.358 F10 IHU 20 IHU C1 C1 C 0 1 Y N N 24.377 87.824 107.361 -5.253 0.134 -0.019 C1 IHU 21 IHU C2 C2 C 0 1 Y N N 23.199 87.861 106.621 -3.973 0.640 -0.125 C2 IHU 22 IHU CL11 CL11 CL 0 0 N N N 23.263 88.516 105.022 -3.729 2.326 -0.461 CL11 IHU 23 IHU H511 1H51 H 0 0 N N N 17.711 83.661 103.003 5.962 -2.894 0.323 H511 IHU 24 IHU H512 2H51 H 0 0 N N N 19.507 83.609 102.985 5.254 -4.094 -0.785 H512 IHU 25 IHU H513 3H51 H 0 0 N N N 18.609 84.144 101.524 5.842 -2.538 -1.417 H513 IHU 26 IHU H20 H20 H 0 1 N N N 16.450 85.081 101.696 6.386 -1.254 -0.281 H20 IHU 27 IHU H21 H21 H 0 1 N N N 14.260 86.134 102.152 6.736 1.137 0.184 H21 IHU 28 IHU H55 H55 H 0 1 N N N 13.654 87.951 105.023 4.824 3.337 -0.184 H55 IHU 29 IHU H23 H23 H 0 1 N N N 15.955 88.184 105.508 2.517 1.686 0.582 H23 IHU 30 IHU H17 H17 H 0 1 N N N 19.217 86.658 104.888 1.727 -1.787 0.203 H17 IHU 31 IHU H14 H14 H 0 1 N N N 19.761 88.474 107.696 -0.585 -1.439 0.250 H14 IHU 32 IHU H4 H4 H 0 1 N N N 21.066 86.660 108.959 -2.233 -2.226 0.422 H4 IHU 33 IHU H5 H5 H 0 1 N N N 23.155 86.598 110.277 -4.519 -3.105 0.618 H5 IHU 34 IHU H1 H1 H 0 1 N N N 25.305 88.151 106.915 -6.103 0.788 -0.141 H1 IHU 35 # # 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 IHU C51 O54 SING N N 1 IHU C51 H511 SING N N 2 IHU C51 H512 SING N N 3 IHU C51 H513 SING N N 4 IHU O54 C19 SING N N 5 IHU C19 C20 DOUB Y N 6 IHU C19 C18 SING Y N 7 IHU C20 C21 SING Y N 8 IHU C20 H20 SING N N 9 IHU C21 C22 DOUB Y N 10 IHU C21 H21 SING N N 11 IHU C22 O55 SING N N 12 IHU C22 C23 SING Y N 13 IHU O55 H55 SING N N 14 IHU C23 C18 DOUB Y N 15 IHU C23 H23 SING N N 16 IHU C18 N17 SING N N 17 IHU N17 C15 SING N N 18 IHU N17 H17 SING N N 19 IHU C15 O16 DOUB N N 20 IHU C15 N14 SING N N 21 IHU N14 C12 SING N N 22 IHU N14 H14 SING N N 23 IHU C12 O13 DOUB N N 24 IHU C12 C3 SING N N 25 IHU C3 C4 DOUB Y N 26 IHU C3 C2 SING Y N 27 IHU C4 C5 SING Y N 28 IHU C4 H4 SING N N 29 IHU C5 C6 DOUB Y N 30 IHU C5 H5 SING N N 31 IHU C6 F10 SING N N 32 IHU C6 C1 SING Y N 33 IHU C1 C2 DOUB Y N 34 IHU C1 H1 SING N N 35 IHU C2 CL11 SING N N 36 # # 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 IHU SMILES ACDLabs 10.04 "O=C(c1ccc(F)cc1Cl)NC(=O)Nc2cc(O)ccc2OC" IHU SMILES_CANONICAL CACTVS 3.341 "COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl" IHU SMILES CACTVS 3.341 "COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl" IHU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O" IHU SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O" IHU InChI InChI 1.03 "InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)" IHU InChIKey InChI 1.03 RFOBTYLRURSVJE-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 IHU "SYSTEMATIC NAME" ACDLabs 10.04 "2-chloro-4-fluoro-N-[(5-hydroxy-2-methoxyphenyl)carbamoyl]benzamide" IHU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-4-fluoro-N-[(5-hydroxy-2-methoxy-phenyl)carbamoyl]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 IHU "Create component" 2005-08-29 RCSB IHU "Modify descriptor" 2011-06-04 RCSB IHU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IHU _pdbx_chem_comp_synonyms.name "1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##