data_1HR # _chem_comp.id 1HR _chem_comp.name "(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 Cl2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-07 _chem_comp.pdbx_modified_date 2013-04-05 _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 259.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1HR _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 4J36 _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 1HR OAA OAA O 0 1 N N N 5.851 47.228 65.675 -5.884 -0.207 -1.002 OAA 1HR 1 1HR CAJ CAJ C 0 1 N N N 5.559 46.421 64.768 -4.697 -0.547 -0.475 CAJ 1HR 2 1HR OAC OAC O 0 1 N N N 5.535 46.676 63.544 -4.397 -1.712 -0.363 OAC 1HR 3 1HR CAO CAO C 0 1 N N S 5.198 44.993 65.189 -3.739 0.525 -0.024 CAO 1HR 4 1HR CAI CAI C 0 1 N N N 5.680 44.627 66.574 -3.484 0.658 1.479 CAI 1HR 5 1HR CAP CAP C 0 1 N N S 4.189 44.824 66.323 -2.402 0.074 0.567 CAP 1HR 6 1HR CAK CAK C 0 1 N N N 3.407 43.509 66.305 -1.193 0.929 0.287 CAK 1HR 7 1HR OAB OAB O 0 1 N N N 3.953 42.460 65.972 -1.320 2.123 0.123 OAB 1HR 8 1HR CAN CAN C 0 1 Y N N 2.071 43.525 66.717 0.141 0.314 0.212 CAN 1HR 9 1HR CAH CAH C 0 1 Y N N 1.434 44.685 67.152 1.266 1.104 -0.048 CAH 1HR 10 1HR CAM CAM C 0 1 Y N N 0.098 44.628 67.556 2.514 0.521 -0.117 CAM 1HR 11 1HR CL2 CL2 CL 0 0 N N N -0.731 46.040 68.102 3.911 1.499 -0.439 CL2 1HR 12 1HR CAL CAL C 0 1 Y N N -0.598 43.427 67.528 2.654 -0.846 0.072 CAL 1HR 13 1HR CLA CLA CL 0 0 N N N -2.254 43.380 68.035 4.229 -1.573 -0.015 CLA 1HR 14 1HR CAF CAF C 0 1 Y N N 0.035 42.271 67.094 1.545 -1.634 0.330 CAF 1HR 15 1HR CAG CAG C 0 1 Y N N 1.366 42.326 66.694 0.292 -1.063 0.407 CAG 1HR 16 1HR H1 H1 H 0 1 N N N 6.055 48.074 65.293 -6.465 -0.930 -1.277 H1 1HR 17 1HR H2 H2 H 0 1 N N N 5.226 44.214 64.413 -3.744 1.440 -0.617 H2 1HR 18 1HR H3 H3 H 0 1 N N N 6.075 43.619 66.769 -3.321 1.660 1.875 H3 1HR 19 1HR H4 H4 H 0 1 N N N 6.238 45.362 67.173 -4.009 -0.030 2.141 H4 1HR 20 1HR H5 H5 H 0 1 N N N 3.700 45.721 66.730 -2.215 -0.998 0.630 H5 1HR 21 1HR H6 H6 H 0 1 N N N 1.970 45.622 67.177 1.157 2.169 -0.195 H6 1HR 22 1HR H7 H7 H 0 1 N N N -0.502 41.335 67.067 1.662 -2.698 0.476 H7 1HR 23 1HR H8 H8 H 0 1 N N N 1.859 41.425 66.361 -0.571 -1.678 0.613 H8 1HR 24 # 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 1HR OAC CAJ DOUB N N 1 1HR CAJ CAO SING N N 2 1HR CAJ OAA SING N N 3 1HR CAO CAP SING N N 4 1HR CAO CAI SING N N 5 1HR OAB CAK DOUB N N 6 1HR CAK CAP SING N N 7 1HR CAK CAN SING N N 8 1HR CAP CAI SING N N 9 1HR CAG CAN DOUB Y N 10 1HR CAG CAF SING Y N 11 1HR CAN CAH SING Y N 12 1HR CAF CAL DOUB Y N 13 1HR CAH CAM DOUB Y N 14 1HR CAL CAM SING Y N 15 1HR CAL CLA SING N N 16 1HR CAM CL2 SING N N 17 1HR OAA H1 SING N N 18 1HR CAO H2 SING N N 19 1HR CAI H3 SING N N 20 1HR CAI H4 SING N N 21 1HR CAP H5 SING N N 22 1HR CAH H6 SING N N 23 1HR CAF H7 SING N N 24 1HR CAG H8 SING N N 25 # 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 1HR SMILES ACDLabs 12.01 "O=C(O)C2CC2C(=O)c1ccc(Cl)c(Cl)c1" 1HR InChI InChI 1.03 "InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1" 1HR InChIKey InChI 1.03 ZBRKMOHDGFGXLN-BQBZGAKWSA-N 1HR SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H]1C[C@@H]1C(=O)c2ccc(Cl)c(Cl)c2" 1HR SMILES CACTVS 3.370 "OC(=O)[CH]1C[CH]1C(=O)c2ccc(Cl)c(Cl)c2" 1HR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C(=O)[C@H]2C[C@@H]2C(=O)O)Cl)Cl" 1HR SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C(=O)C2CC2C(=O)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 1HR "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid" 1HR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2S)-2-(3,4-dichlorophenyl)carbonylcyclopropane-1-carboxylic 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 1HR "Create component" 2013-02-07 RCSB 1HR "Initial release" 2013-04-10 RCSB #