data_1PJ # _chem_comp.id 1PJ _chem_comp.name "1-(4-methoxyphenyl)cyclopropanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-20 _chem_comp.pdbx_modified_date 2013-04-26 _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 192.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1PJ _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 4K8K _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 1PJ C6 C6 C 0 1 Y N N 9.421 10.125 -34.174 -0.192 1.057 0.439 C6 1PJ 1 1PJ C5 C5 C 0 1 N N N 10.620 9.029 -37.044 2.641 0.641 -0.267 C5 1PJ 2 1PJ C4 C4 C 0 1 N N N 8.053 9.172 -36.831 2.188 -1.916 -0.238 C4 1PJ 3 1PJ C2 C2 C 0 1 Y N N 9.476 8.848 -34.756 0.266 -0.205 0.108 C2 1PJ 4 1PJ O8 O8 O 0 1 N N N 11.701 9.172 -36.418 2.300 1.903 0.035 O8 1PJ 5 1PJ O9 O9 O 0 1 N N N 10.542 9.119 -38.286 3.669 0.419 -0.863 O9 1PJ 6 1PJ C1 C1 C 0 1 N N N 9.384 8.728 -36.237 1.743 -0.501 0.136 C1 1PJ 7 1PJ C3 C3 C 0 1 N N N 8.440 7.686 -36.813 2.254 -1.453 1.219 C3 1PJ 8 1PJ C10 C10 C 0 1 Y N N 9.512 10.240 -32.787 -1.546 1.329 0.415 C10 1PJ 9 1PJ C12 C12 C 0 1 Y N N 9.679 9.078 -32.008 -2.446 0.338 0.053 C12 1PJ 10 1PJ O13 O13 O 0 1 N N N 9.805 9.136 -30.634 -3.779 0.604 0.028 O13 1PJ 11 1PJ C14 C14 C 0 1 N N N 10.008 10.422 -30.040 -4.647 -0.465 -0.354 C14 1PJ 12 1PJ C11 C11 C 0 1 Y N N 9.745 7.813 -32.597 -1.984 -0.926 -0.283 C11 1PJ 13 1PJ C7 C7 C 0 1 Y N N 9.637 7.704 -33.973 -0.630 -1.197 -0.247 C7 1PJ 14 1PJ H1 H1 H 0 1 N N N 9.310 11.004 -34.791 0.509 1.828 0.721 H1 1PJ 15 1PJ H2 H2 H 0 1 N N N 8.031 9.724 -37.782 1.412 -2.634 -0.503 H2 1PJ 16 1PJ H3 H3 H 0 1 N N N 7.252 9.541 -36.174 3.130 -2.022 -0.776 H3 1PJ 17 1PJ H4 H4 H 0 1 N N N 12.403 9.350 -37.033 2.908 2.601 -0.244 H4 1PJ 18 1PJ H5 H5 H 0 1 N N N 7.915 6.989 -36.143 1.521 -1.866 1.912 H5 1PJ 19 1PJ H6 H6 H 0 1 N N N 8.694 7.172 -37.752 3.240 -1.254 1.640 H6 1PJ 20 1PJ H7 H7 H 0 1 N N N 9.455 11.210 -32.315 -1.904 2.314 0.677 H7 1PJ 21 1PJ H8 H8 H 0 1 N N N 10.090 10.313 -28.948 -5.680 -0.119 -0.332 H8 1PJ 22 1PJ H9 H9 H 0 1 N N N 10.934 10.866 -30.435 -4.395 -0.795 -1.362 H9 1PJ 23 1PJ H10 H10 H 0 1 N N N 9.156 11.075 -30.281 -4.527 -1.296 0.341 H10 1PJ 24 1PJ H11 H11 H 0 1 N N N 9.878 6.932 -31.987 -2.682 -1.700 -0.565 H11 1PJ 25 1PJ H12 H12 H 0 1 N N N 9.677 6.732 -34.441 -0.269 -2.182 -0.505 H12 1PJ 26 # 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 1PJ O9 C5 DOUB N N 1 1PJ C5 O8 SING N N 2 1PJ C5 C1 SING N N 3 1PJ C4 C3 SING N N 4 1PJ C4 C1 SING N N 5 1PJ C3 C1 SING N N 6 1PJ C1 C2 SING N N 7 1PJ C2 C6 DOUB Y N 8 1PJ C2 C7 SING Y N 9 1PJ C6 C10 SING Y N 10 1PJ C7 C11 DOUB Y N 11 1PJ C10 C12 DOUB Y N 12 1PJ C11 C12 SING Y N 13 1PJ C12 O13 SING N N 14 1PJ O13 C14 SING N N 15 1PJ C6 H1 SING N N 16 1PJ C4 H2 SING N N 17 1PJ C4 H3 SING N N 18 1PJ O8 H4 SING N N 19 1PJ C3 H5 SING N N 20 1PJ C3 H6 SING N N 21 1PJ C10 H7 SING N N 22 1PJ C14 H8 SING N N 23 1PJ C14 H9 SING N N 24 1PJ C14 H10 SING N N 25 1PJ C11 H11 SING N N 26 1PJ C7 H12 SING N N 27 # 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 1PJ SMILES ACDLabs 12.01 "O=C(O)C2(c1ccc(OC)cc1)CC2" 1PJ InChI InChI 1.03 "InChI=1S/C11H12O3/c1-14-9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)" 1PJ InChIKey InChI 1.03 WCPFQQHADRJANG-UHFFFAOYSA-N 1PJ SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)C2(CC2)C(O)=O" 1PJ SMILES CACTVS 3.370 "COc1ccc(cc1)C2(CC2)C(O)=O" 1PJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)C2(CC2)C(=O)O" 1PJ SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)C2(CC2)C(=O)O" # 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 1PJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-methoxyphenyl)cyclopropanecarboxylic acid" 1PJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(4-methoxyphenyl)cyclopropane-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 1PJ "Create component" 2013-04-20 RCSB 1PJ "Initial release" 2013-05-01 RCSB #