data_7AR # _chem_comp.id 7AR _chem_comp.name "(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Cl2 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-26 _chem_comp.pdbx_modified_date 2016-09-30 _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 364.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TF5 _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 7AR C10 C1 C 0 1 Y N N 60.061 -2.513 25.148 -2.007 -3.098 -1.175 C10 7AR 1 7AR N12 N1 N 0 1 N N N 61.815 -1.840 30.291 -1.149 0.776 0.365 N12 7AR 2 7AR C13 C2 C 0 1 N N N 60.975 -0.953 30.765 -0.427 0.107 1.282 C13 7AR 3 7AR C15 C3 C 0 1 Y N N 60.429 -1.444 31.957 0.975 0.041 0.821 C15 7AR 4 7AR C17 C4 C 0 1 Y N N 60.644 -3.427 33.292 2.200 0.827 -1.112 C17 7AR 5 7AR C20 C5 C 0 1 Y N N 59.147 -1.672 33.984 3.327 -0.390 0.632 C20 7AR 6 7AR C21 C6 C 0 1 Y N N 59.497 -0.926 32.867 2.138 -0.508 1.337 C21 7AR 7 7AR O01 O1 O 0 1 N N N 64.480 -0.131 29.082 -1.878 3.293 0.379 O01 7AR 8 7AR C02 C7 C 0 1 N N N 64.018 -1.264 29.392 -2.815 2.537 0.469 C02 7AR 9 7AR O03 O2 O 0 1 N N N 64.751 -2.126 29.959 -4.063 3.022 0.561 O03 7AR 10 7AR C04 C8 C 0 1 N N R 62.559 -1.580 29.072 -2.584 1.048 0.476 C04 7AR 11 7AR C05 C9 C 0 1 N N N 62.485 -2.676 28.037 -3.317 0.412 -0.706 C05 7AR 12 7AR C06 C10 C 0 1 Y N N 61.284 -2.339 27.183 -3.188 -1.088 -0.630 C06 7AR 13 7AR C07 C11 C 0 1 Y N N 60.268 -1.602 27.755 -4.132 -1.829 0.056 C07 7AR 14 7AR C08 C12 C 0 1 Y N N 59.154 -1.304 27.008 -4.014 -3.204 0.126 C08 7AR 15 7AR C09 C13 C 0 1 Y N N 59.046 -1.758 25.705 -2.951 -3.839 -0.489 C09 7AR 16 7AR C11 C14 C 0 1 Y N N 61.185 -2.800 25.887 -2.125 -1.723 -1.245 C11 7AR 17 7AR O14 O3 O 0 1 N N N 60.687 0.271 30.152 -0.856 -0.364 2.316 O14 7AR 18 7AR C16 C15 C 0 1 Y N N 61.003 -2.683 32.158 1.007 0.715 -0.417 C16 7AR 19 7AR C18 C16 C 0 1 Y N N 59.717 -2.922 34.199 3.358 0.273 -0.584 C18 7AR 20 7AR CL1 CL1 CL 0 0 N N N 59.236 -3.845 35.654 4.854 0.412 -1.453 CL1 7AR 21 7AR CL2 CL2 CL 0 0 N N N 57.968 -1.035 35.162 4.785 -1.077 1.277 CL2 7AR 22 7AR C23 C17 C 0 1 N N N 61.884 -2.901 31.076 -0.378 1.168 -0.666 C23 7AR 23 7AR O24 O4 O 0 1 N N N 62.675 -4.033 30.855 -0.757 1.789 -1.638 O24 7AR 24 7AR H1 H1 H 0 1 N N N 59.972 -2.877 24.135 -1.174 -3.594 -1.652 H1 7AR 25 7AR H2 H2 H 0 1 N N N 61.089 -4.396 33.462 2.230 1.343 -2.060 H2 7AR 26 7AR H3 H3 H 0 1 N N N 59.055 0.045 32.700 2.120 -1.025 2.285 H3 7AR 27 7AR H4 H4 H 0 1 N N N 65.623 -1.769 30.083 -4.162 3.984 0.552 H4 7AR 28 7AR H5 H5 H 0 1 N N N 62.134 -0.676 28.611 -2.962 0.626 1.408 H5 7AR 29 7AR H6 H6 H 0 1 N N N 62.351 -3.655 28.521 -4.371 0.688 -0.672 H6 7AR 30 7AR H7 H7 H 0 1 N N N 63.400 -2.691 27.426 -2.879 0.767 -1.639 H7 7AR 31 7AR H8 H8 H 0 1 N N N 60.347 -1.263 28.777 -4.963 -1.333 0.537 H8 7AR 32 7AR H9 H9 H 0 1 N N N 58.359 -0.713 27.439 -4.752 -3.783 0.662 H9 7AR 33 7AR H10 H10 H 0 1 N N N 58.168 -1.522 25.123 -2.859 -4.914 -0.434 H10 7AR 34 7AR H11 H11 H 0 1 N N N 61.985 -3.383 25.455 -1.387 -1.144 -1.781 H11 7AR 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 7AR C10 C09 DOUB Y N 1 7AR C10 C11 SING Y N 2 7AR C09 C08 SING Y N 3 7AR C11 C06 DOUB Y N 4 7AR C08 C07 DOUB Y N 5 7AR C06 C07 SING Y N 6 7AR C06 C05 SING N N 7 7AR C05 C04 SING N N 8 7AR C04 C02 SING N N 9 7AR C04 N12 SING N N 10 7AR O01 C02 DOUB N N 11 7AR C02 O03 SING N N 12 7AR O14 C13 DOUB N N 13 7AR N12 C13 SING N N 14 7AR N12 C23 SING N N 15 7AR C13 C15 SING N N 16 7AR O24 C23 DOUB N N 17 7AR C23 C16 SING N N 18 7AR C15 C16 DOUB Y N 19 7AR C15 C21 SING Y N 20 7AR C16 C17 SING Y N 21 7AR C21 C20 DOUB Y N 22 7AR C17 C18 DOUB Y N 23 7AR C20 C18 SING Y N 24 7AR C20 CL2 SING N N 25 7AR C18 CL1 SING N N 26 7AR C10 H1 SING N N 27 7AR C17 H2 SING N N 28 7AR C21 H3 SING N N 29 7AR O03 H4 SING N N 30 7AR C04 H5 SING N N 31 7AR C05 H6 SING N N 32 7AR C05 H7 SING N N 33 7AR C07 H8 SING N N 34 7AR C08 H9 SING N N 35 7AR C09 H10 SING N N 36 7AR C11 H11 SING N N 37 # 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 7AR SMILES ACDLabs 12.01 "c3cccc(CC(N2C(c1c(cc(c(Cl)c1)Cl)C2=O)=O)C(=O)O)c3" 7AR InChI InChI 1.03 "InChI=1S/C17H11Cl2NO4/c18-12-7-10-11(8-13(12)19)16(22)20(15(10)21)14(17(23)24)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,23,24)/t14-/m1/s1" 7AR InChIKey InChI 1.03 MYKVEESSMOYIFU-CQSZACIVSA-N 7AR SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O" 7AR SMILES CACTVS 3.385 "OC(=O)[CH](Cc1ccccc1)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O" 7AR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C[C@H](C(=O)O)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl" 7AR SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(C(=O)O)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl" # 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 7AR "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid" 7AR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[5,6-bis(chloranyl)-1,3-bis(oxidanylidene)isoindol-2-yl]-3-phenyl-propanoic 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 7AR "Create component" 2016-09-26 RCSB 7AR "Initial release" 2016-10-05 RCSB #