data_BN2 # _chem_comp.id BN2 _chem_comp.name "7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]HEPTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 Cl3 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-14 _chem_comp.pdbx_modified_date 2021-03-13 _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 487.761 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BN2 _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 1WUT _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 BN2 C4 C4 C 0 1 Y N N 23.509 6.181 53.797 -0.479 1.040 -8.729 C4 BN2 1 BN2 C5 C5 C 0 1 Y N N 23.864 4.795 53.757 -0.521 0.827 -7.367 C5 BN2 2 BN2 C6 C6 C 0 1 Y N N 23.776 4.066 52.520 0.626 0.406 -6.693 C6 BN2 3 BN2 C1 C1 C 0 1 Y N N 23.339 4.705 51.336 1.813 0.208 -7.404 C1 BN2 4 BN2 CL1 CL1 CL 0 0 N N N 23.268 3.832 49.833 3.246 -0.314 -6.577 CL1 BN2 5 BN2 C2 C2 C 0 1 Y N N 22.954 6.087 51.362 1.838 0.419 -8.769 C2 BN2 6 BN2 C3 C3 C 0 1 Y N N 23.017 6.815 52.608 0.697 0.837 -9.429 C3 BN2 7 BN2 N1 N1 N 0 1 N N N 23.471 1.865 53.418 -0.555 0.374 -4.551 N1 BN2 8 BN2 C7 C7 C 0 1 N N N 24.179 2.658 52.531 0.588 0.177 -5.235 C7 BN2 9 BN2 O1 O1 O 0 1 N N N 25.098 2.284 51.787 1.589 -0.188 -4.651 O1 BN2 10 BN2 N2 N2 N 0 1 N N N 24.644 -0.102 52.919 -1.734 0.363 -2.536 N2 BN2 11 BN2 C9 C9 C 0 1 Y N N 25.034 -1.471 52.980 -1.805 0.031 -1.177 C9 BN2 12 BN2 C10 C10 C 0 1 Y N N 24.265 -2.520 53.586 -1.153 -1.099 -0.704 C10 BN2 13 BN2 C11 C11 C 0 1 Y N N 24.776 -3.840 53.567 -1.223 -1.427 0.636 C11 BN2 14 BN2 CL2 CL2 CL 0 0 N N N 23.810 -4.997 54.374 -0.408 -2.841 1.228 CL2 BN2 15 BN2 C12 C12 C 0 1 Y N N 26.019 -4.143 52.964 -1.945 -0.626 1.510 C12 BN2 16 BN2 O3 O3 O 0 1 N N N 26.511 -5.432 52.918 -2.014 -0.949 2.829 O3 BN2 17 BN2 C15 C15 C 0 1 N N N 26.993 -5.883 54.273 -0.914 -0.300 3.471 C15 BN2 18 BN2 C16 C16 C 0 1 N N N 28.449 -6.310 54.120 -0.933 -0.624 4.966 C16 BN2 19 BN2 C17 C17 C 0 1 N N N 29.020 -7.073 55.319 0.243 0.069 5.654 C17 BN2 20 BN2 C18 C18 C 0 1 N N N 29.017 -6.204 56.629 0.224 -0.254 7.149 C18 BN2 21 BN2 C19 C19 C 0 1 N N N 27.794 -6.578 57.513 1.401 0.440 7.836 C19 BN2 22 BN2 C20 C20 C 0 1 N N N 27.901 -5.777 58.786 1.382 0.116 9.332 C20 BN2 23 BN2 C21 C21 C 0 1 N N N 26.761 -6.187 59.718 2.542 0.800 10.009 C21 BN2 24 BN2 O5 O5 O 0 1 N N N 26.689 -6.823 60.731 2.727 0.657 11.330 O5 BN2 25 BN2 O4 O4 O 0 1 N N N 25.703 -5.753 59.372 3.305 1.477 9.362 O4 BN2 26 BN2 C13 C13 C 0 1 Y N N 26.747 -3.101 52.361 -2.601 0.500 1.036 C13 BN2 27 BN2 CL3 CL3 CL 0 0 N N N 28.238 -3.365 51.644 -3.504 1.502 2.129 CL3 BN2 28 BN2 C14 C14 C 0 1 Y N N 26.303 -1.782 52.375 -2.527 0.832 -0.303 C14 BN2 29 BN2 C8 C8 C 0 1 N N N 23.635 0.503 53.662 -0.590 0.165 -3.220 C8 BN2 30 BN2 O2 O2 O 0 1 N N N 22.905 -0.071 54.539 0.410 -0.200 -2.636 O2 BN2 31 BN2 H4 H4 H 0 1 N N N 23.613 6.754 54.734 -1.367 1.365 -9.251 H4 BN2 32 BN2 H5 H5 H 0 1 N N N 24.204 4.290 54.677 -1.441 0.986 -6.823 H5 BN2 33 BN2 H2 H2 H 0 1 N N N 22.614 6.583 50.437 2.753 0.262 -9.322 H2 BN2 34 BN2 H3 H3 H 0 1 N N N 22.686 7.866 52.652 0.724 1.005 -10.496 H3 BN2 35 BN2 HN1 HN1 H 0 1 N N N 22.744 2.339 53.954 -1.354 0.667 -5.017 HN1 BN2 36 BN2 HN2 HN2 H 0 1 N N N 25.141 0.511 52.273 -2.510 0.735 -2.985 HN2 BN2 37 BN2 H10 H10 H 0 1 N N N 23.291 -2.314 54.061 -0.591 -1.723 -1.384 H10 BN2 38 BN2 H151 1H15 H 0 0 N N N 26.351 -6.677 54.721 -0.997 0.777 3.332 H151 BN2 39 BN2 H152 2H15 H 0 0 N N N 26.846 -5.113 55.066 0.020 -0.653 3.035 H152 BN2 40 BN2 H161 1H16 H 0 0 N N N 29.088 -5.428 53.882 -0.851 -1.702 5.106 H161 BN2 41 BN2 H162 2H16 H 0 0 N N N 28.583 -6.902 53.185 -1.868 -0.272 5.403 H162 BN2 42 BN2 H171 1H17 H 0 0 N N N 30.039 -7.468 55.098 0.161 1.147 5.514 H171 BN2 43 BN2 H172 2H17 H 0 0 N N N 28.486 -8.039 55.474 1.178 -0.282 5.218 H172 BN2 44 BN2 H181 1H18 H 0 0 N N N 29.053 -5.112 56.406 0.306 -1.332 7.288 H181 BN2 45 BN2 H182 2H18 H 0 0 N N N 29.978 -6.288 57.188 -0.710 0.097 7.585 H182 BN2 46 BN2 H191 1H19 H 0 0 N N N 27.705 -7.675 57.694 1.319 1.518 7.697 H191 BN2 47 BN2 H192 2H19 H 0 0 N N N 26.819 -6.439 56.990 2.336 0.088 7.400 H192 BN2 48 BN2 H201 1H20 H 0 0 N N N 27.925 -4.678 58.598 1.465 -0.961 9.471 H201 BN2 49 BN2 H202 2H20 H 0 0 N N N 28.902 -5.872 59.268 0.447 0.468 9.768 H202 BN2 50 BN2 HO5 HO5 H 0 1 N N N 25.981 -7.078 61.310 3.471 1.096 11.765 HO5 BN2 51 BN2 H14 H14 H 0 1 N N N 26.939 -1.005 51.919 -3.033 1.712 -0.670 H14 BN2 52 # # 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 BN2 C4 C5 SING Y N 1 BN2 C4 C3 DOUB Y N 2 BN2 C4 H4 SING N N 3 BN2 C5 C6 DOUB Y N 4 BN2 C5 H5 SING N N 5 BN2 C6 C1 SING Y N 6 BN2 C6 C7 SING N N 7 BN2 C1 CL1 SING N N 8 BN2 C1 C2 DOUB Y N 9 BN2 C2 C3 SING Y N 10 BN2 C2 H2 SING N N 11 BN2 C3 H3 SING N N 12 BN2 N1 C7 SING N N 13 BN2 N1 C8 SING N N 14 BN2 N1 HN1 SING N N 15 BN2 C7 O1 DOUB N N 16 BN2 N2 C9 SING N N 17 BN2 N2 C8 SING N N 18 BN2 N2 HN2 SING N N 19 BN2 C9 C10 SING Y N 20 BN2 C9 C14 DOUB Y N 21 BN2 C10 C11 DOUB Y N 22 BN2 C10 H10 SING N N 23 BN2 C11 CL2 SING N N 24 BN2 C11 C12 SING Y N 25 BN2 C12 O3 SING N N 26 BN2 C12 C13 DOUB Y N 27 BN2 O3 C15 SING N N 28 BN2 C15 C16 SING N N 29 BN2 C15 H151 SING N N 30 BN2 C15 H152 SING N N 31 BN2 C16 C17 SING N N 32 BN2 C16 H161 SING N N 33 BN2 C16 H162 SING N N 34 BN2 C17 C18 SING N N 35 BN2 C17 H171 SING N N 36 BN2 C17 H172 SING N N 37 BN2 C18 C19 SING N N 38 BN2 C18 H181 SING N N 39 BN2 C18 H182 SING N N 40 BN2 C19 C20 SING N N 41 BN2 C19 H191 SING N N 42 BN2 C19 H192 SING N N 43 BN2 C20 C21 SING N N 44 BN2 C20 H201 SING N N 45 BN2 C20 H202 SING N N 46 BN2 C21 O5 SING N N 47 BN2 C21 O4 DOUB N N 48 BN2 O5 HO5 SING N N 49 BN2 C13 CL3 SING N N 50 BN2 C13 C14 SING Y N 51 BN2 C14 H14 SING N N 52 BN2 C8 O2 DOUB N N 53 # # 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 BN2 SMILES ACDLabs 10.04 "Clc1cc(cc(Cl)c1OCCCCCCC(=O)O)NC(=O)NC(=O)c2ccccc2Cl" BN2 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl" BN2 SMILES CACTVS 3.341 "OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl" BN2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl" BN2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OCCCCCCC(=O)O)Cl)Cl" BN2 InChI InChI 1.03 "InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)" BN2 InChIKey InChI 1.03 XQTOWNDCHQJXOQ-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 BN2 "SYSTEMATIC NAME" ACDLabs 10.04 "7-[2,6-dichloro-4-({[(2-chlorophenyl)carbonyl]carbamoyl}amino)phenoxy]heptanoic acid" BN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[2,6-dichloro-4-[(2-chlorophenyl)carbonylcarbamoylamino]phenoxy]heptanoic 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 BN2 "Create component" 2004-12-14 RCSB BN2 "Modify descriptor" 2011-06-04 RCSB BN2 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BN2 _pdbx_chem_comp_synonyms.name "7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##