data_BN5 # _chem_comp.id BN5 _chem_comp.name "5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-METHYLPHENOXY]PENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 Cl2 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-10 _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 439.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BN5 _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 1WV1 _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 BN5 C4 C4 C 0 1 Y N N 23.647 5.925 53.853 1.894 -0.247 6.506 C4 BN5 1 BN5 C5 C5 C 0 1 Y N N 23.910 4.516 53.884 1.386 -0.220 5.225 C5 BN5 2 BN5 C6 C6 C 0 1 Y N N 23.777 3.734 52.700 0.027 0.031 5.021 C6 BN5 3 BN5 C1 C1 C 0 1 Y N N 23.400 4.363 51.476 -0.807 0.259 6.118 C1 BN5 4 BN5 CL1 CL1 CL 0 0 N N N 23.212 3.530 49.981 -2.497 0.573 5.876 CL1 BN5 5 BN5 C2 C2 C 0 1 Y N N 23.130 5.760 51.456 -0.286 0.224 7.397 C2 BN5 6 BN5 C3 C3 C 0 1 Y N N 23.264 6.523 52.629 1.060 -0.025 7.591 C3 BN5 7 BN5 N1 N1 N 0 1 N N N 23.105 1.605 53.441 0.285 -0.153 2.595 N1 BN5 8 BN5 C7 C7 C 0 1 N N N 24.051 2.299 52.762 -0.523 0.061 3.651 C7 BN5 9 BN5 O1 O1 O 0 1 N N N 25.066 1.821 52.249 -1.705 0.280 3.477 O1 BN5 10 BN5 N2 N2 N 0 1 N N N 24.107 -0.489 53.240 0.591 -0.340 0.288 N2 BN5 11 BN5 C9 C9 C 0 1 Y N N 24.384 -1.865 53.334 0.050 -0.447 -0.996 C9 BN5 12 BN5 C10 C10 C 0 1 Y N N 23.471 -2.765 53.981 -1.246 -0.914 -1.168 C10 BN5 13 BN5 C11 C11 C 0 1 Y N N 23.752 -4.140 54.069 -1.781 -1.020 -2.437 C11 BN5 14 BN5 C15 C15 C 0 1 N N N 26.600 -1.466 52.113 2.214 0.421 -1.920 C15 BN5 15 BN5 C12 C12 C 0 1 Y N N 24.954 -4.665 53.514 -1.028 -0.661 -3.539 C12 BN5 16 BN5 O3 O3 O 0 1 N N N 27.023 -4.272 52.362 1.004 0.164 -4.458 O3 BN5 17 BN5 C16 C16 C 0 1 N N N 28.015 -4.852 53.297 0.185 -0.061 -5.607 C16 BN5 18 BN5 C17 C17 C 0 1 N N N 28.844 -3.817 54.011 0.962 0.318 -6.869 C17 BN5 19 BN5 C18 C18 C 0 1 N N N 29.827 -4.426 54.980 0.085 0.076 -8.100 C18 BN5 20 BN5 C19 C19 C 0 1 N N N 29.272 -5.214 56.153 0.862 0.455 -9.362 C19 BN5 21 BN5 C20 C20 C 0 1 N N N 30.306 -5.836 57.116 -0.000 0.216 -10.574 C20 BN5 22 BN5 O5 O5 O 0 1 N N N 29.797 -6.514 58.079 0.476 0.481 -11.800 O5 BN5 23 BN5 O4 O4 O 0 1 N N N 31.495 -5.616 56.864 -1.122 -0.212 -10.441 O4 BN5 24 BN5 C13 C13 C 0 1 Y N N 25.890 -3.784 52.889 0.265 -0.188 -3.373 C13 BN5 25 BN5 C14 C14 C 0 1 Y N N 25.630 -2.379 52.781 0.807 -0.086 -2.102 C14 BN5 26 BN5 C8 C8 C 0 1 N N N 23.050 0.256 53.709 -0.217 -0.125 1.345 C8 BN5 27 BN5 O2 O2 O 0 1 N N N 22.071 -0.128 54.313 -1.399 0.093 1.170 O2 BN5 28 BN5 CL2 CL2 CL 0 0 N N N 22.947 8.177 52.541 1.709 -0.061 9.201 CL2 BN5 29 BN5 H4 H4 H 0 1 N N N 23.738 6.543 54.762 2.944 -0.441 6.665 H4 BN5 30 BN5 H5 H5 H 0 1 N N N 24.217 4.030 54.826 2.037 -0.393 4.381 H5 BN5 31 BN5 H2 H2 H 0 1 N N N 22.814 6.256 50.523 -0.930 0.396 8.246 H2 BN5 32 BN5 HN1 HN1 H 0 1 N N N 22.335 2.171 53.796 1.229 -0.327 2.734 HN1 BN5 33 BN5 HN2 HN2 H 0 1 N N N 24.799 0.071 52.741 1.549 -0.420 0.419 HN2 BN5 34 BN5 H10 H10 H 0 1 N N N 22.531 -2.391 54.421 -1.836 -1.195 -0.308 H10 BN5 35 BN5 H11 H11 H 0 1 N N N 23.031 -4.806 54.573 -2.789 -1.384 -2.569 H11 BN5 36 BN5 H151 1H15 H 0 0 N N N 26.848 -0.642 52.822 2.910 -0.417 -1.946 H151 BN5 37 BN5 H152 2H15 H 0 0 N N N 27.554 -1.859 51.690 2.456 1.119 -2.722 H152 BN5 38 BN5 H153 3H15 H 0 0 N N N 26.062 -0.916 51.306 2.295 0.931 -0.959 H153 BN5 39 BN5 H12 H12 H 0 1 N N N 25.159 -5.747 53.568 -1.449 -0.745 -4.530 H12 BN5 40 BN5 H161 1H16 H 0 0 N N N 28.668 -5.588 52.773 -0.091 -1.114 -5.654 H161 BN5 41 BN5 H162 2H16 H 0 0 N N N 27.518 -5.532 54.027 -0.714 0.549 -5.537 H162 BN5 42 BN5 H171 1H17 H 0 0 N N N 28.195 -3.065 54.519 1.240 1.371 -6.822 H171 BN5 43 BN5 H172 2H17 H 0 0 N N N 29.361 -3.148 53.284 1.863 -0.292 -6.939 H172 BN5 44 BN5 H181 1H18 H 0 0 N N N 30.506 -3.628 55.363 -0.191 -0.977 -8.147 H181 BN5 45 BN5 H182 2H18 H 0 0 N N N 30.548 -5.065 54.418 -0.814 0.686 -8.030 H182 BN5 46 BN5 H191 1H19 H 0 0 N N N 28.583 -6.007 55.780 1.140 1.508 -9.315 H191 BN5 47 BN5 H192 2H19 H 0 0 N N N 28.559 -4.578 56.728 1.763 -0.155 -9.432 H192 BN5 48 BN5 HO5 HO5 H 0 1 N N N 30.433 -6.897 58.672 -0.078 0.328 -12.578 HO5 BN5 49 # # 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 BN5 C4 C5 SING Y N 1 BN5 C4 C3 DOUB Y N 2 BN5 C4 H4 SING N N 3 BN5 C5 C6 DOUB Y N 4 BN5 C5 H5 SING N N 5 BN5 C6 C1 SING Y N 6 BN5 C6 C7 SING N N 7 BN5 C1 CL1 SING N N 8 BN5 C1 C2 DOUB Y N 9 BN5 C2 C3 SING Y N 10 BN5 C2 H2 SING N N 11 BN5 C3 CL2 SING N N 12 BN5 N1 C7 SING N N 13 BN5 N1 C8 SING N N 14 BN5 N1 HN1 SING N N 15 BN5 C7 O1 DOUB N N 16 BN5 N2 C9 SING N N 17 BN5 N2 C8 SING N N 18 BN5 N2 HN2 SING N N 19 BN5 C9 C10 SING Y N 20 BN5 C9 C14 DOUB Y N 21 BN5 C10 C11 DOUB Y N 22 BN5 C10 H10 SING N N 23 BN5 C11 C12 SING Y N 24 BN5 C11 H11 SING N N 25 BN5 C15 C14 SING N N 26 BN5 C15 H151 SING N N 27 BN5 C15 H152 SING N N 28 BN5 C15 H153 SING N N 29 BN5 C12 C13 DOUB Y N 30 BN5 C12 H12 SING N N 31 BN5 O3 C16 SING N N 32 BN5 O3 C13 SING N N 33 BN5 C16 C17 SING N N 34 BN5 C16 H161 SING N N 35 BN5 C16 H162 SING N N 36 BN5 C17 C18 SING N N 37 BN5 C17 H171 SING N N 38 BN5 C17 H172 SING N N 39 BN5 C18 C19 SING N N 40 BN5 C18 H181 SING N N 41 BN5 C18 H182 SING N N 42 BN5 C19 C20 SING N N 43 BN5 C19 H191 SING N N 44 BN5 C19 H192 SING N N 45 BN5 C20 O5 SING N N 46 BN5 C20 O4 DOUB N N 47 BN5 O5 HO5 SING N N 48 BN5 C13 C14 SING Y N 49 BN5 C8 O2 DOUB N N 50 # # 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 BN5 SMILES ACDLabs 10.04 "O=C(c1ccc(Cl)cc1Cl)NC(=O)Nc2cccc(OCCCCC(=O)O)c2C" BN5 SMILES_CANONICAL CACTVS 3.341 "Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(O)=O" BN5 SMILES CACTVS 3.341 "Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(O)=O" BN5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl" BN5 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(cccc1OCCCCC(=O)O)NC(=O)NC(=O)c2ccc(cc2Cl)Cl" BN5 InChI InChI 1.03 "InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)" BN5 InChIKey InChI 1.03 NJJIFGCFUDDBSP-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 BN5 "SYSTEMATIC NAME" ACDLabs 10.04 "5-[3-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2-methylphenoxy]pentanoic acid" BN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[3-[(2,4-dichlorophenyl)carbonylcarbamoylamino]-2-methyl-phenoxy]pentanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BN5 "Create component" 2004-12-10 RCSB BN5 "Modify descriptor" 2011-06-04 RCSB BN5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BN5 _pdbx_chem_comp_synonyms.name "5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##