data_SE5 # _chem_comp.id SE5 _chem_comp.name "4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 249.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SE5 _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 3zno _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 SE5 O1 O1 O 0 1 N N N -7.088 -22.796 -50.764 -6.456 -0.009 0.266 O1 SE5 1 SE5 C1 C9 C 0 1 N N N -5.969 -23.191 -51.159 -5.316 0.679 0.048 C1 SE5 2 SE5 O2 O91 O 0 1 N N N -5.822 -23.708 -52.286 -5.342 1.893 -0.020 O2 SE5 3 SE5 C2 C8 C 0 1 Y N N -4.778 -23.053 -50.273 -4.048 -0.037 -0.106 C2 SE5 4 SE5 C3 C10 C 0 1 Y N N -4.776 -22.690 -48.933 -2.811 0.533 -0.331 C3 SE5 5 SE5 C4 C11 C 0 1 Y N N -3.456 -22.692 -48.510 -1.888 -0.514 -0.412 C4 SE5 6 SE5 C5 C12 C 0 1 N N N -2.934 -22.364 -47.130 -0.407 -0.375 -0.650 C5 SE5 7 SE5 C6 C13 C 0 1 N N N -3.806 -23.002 -46.049 0.315 -0.243 0.693 C6 SE5 8 SE5 C7 C3 C 0 1 Y N N -3.880 -24.499 -46.244 1.797 -0.103 0.456 C7 SE5 9 SE5 C8 C2 C 0 1 Y N N -2.721 -25.237 -46.458 2.595 -1.230 0.393 C8 SE5 10 SE5 C9 C4 C 0 1 Y N N -5.114 -25.140 -46.208 2.355 1.151 0.295 C9 SE5 11 SE5 C10 C5 C 0 1 Y N N -5.190 -26.517 -46.387 3.714 1.280 0.076 C10 SE5 12 SE5 C11 C6 C 0 1 Y N N -4.029 -27.252 -46.601 4.515 0.153 0.019 C11 SE5 13 SE5 C12 C20 C 0 1 Y N N -2.684 -23.057 -49.601 -2.562 -1.676 -0.238 C12 SE5 14 SE5 CL1 CL1 CL 0 0 N N N -4.121 -29.028 -46.834 6.222 0.314 -0.256 CL1 SE5 15 SE5 C13 C1 C 0 1 Y N N -2.795 -26.612 -46.637 3.954 -1.103 0.170 C13 SE5 16 SE5 N1 N3 N 0 1 Y N N -3.510 -23.268 -50.650 -3.869 -1.401 -0.046 N1 SE5 17 SE5 H1 H1 H 0 1 N N N -7.737 -22.958 -51.438 -7.269 0.507 0.361 H1 SE5 18 SE5 H2 H2 H 0 1 N N N -5.641 -22.451 -48.332 -2.597 1.587 -0.428 H2 SE5 19 SE5 H3 H3 H 0 1 N N N -1.906 -22.744 -47.034 -0.038 -1.256 -1.175 H3 SE5 20 SE5 H4 H4 H 0 1 N N N -2.935 -21.272 -46.995 -0.217 0.514 -1.252 H4 SE5 21 SE5 H5 H5 H 0 1 N N N -3.373 -22.787 -45.061 -0.053 0.638 1.219 H5 SE5 22 SE5 H6 H6 H 0 1 N N N -4.820 -22.579 -46.105 0.126 -1.131 1.296 H6 SE5 23 SE5 H7 H7 H 0 1 N N N -1.762 -24.740 -46.485 2.158 -2.209 0.519 H7 SE5 24 SE5 H8 H8 H 0 1 N N N -6.014 -24.567 -46.041 1.730 2.030 0.340 H8 SE5 25 SE5 H9 H9 H 0 1 N N N -6.148 -27.014 -46.360 4.150 2.259 -0.051 H9 SE5 26 SE5 H10 H10 H 0 1 N N N -1.609 -23.156 -49.612 -2.124 -2.663 -0.247 H10 SE5 27 SE5 H11 H11 H 0 1 N N N -1.894 -27.184 -46.804 4.578 -1.982 0.125 H11 SE5 28 SE5 H12 H12 H 0 1 N N N -3.220 -23.542 -51.567 -4.568 -2.056 0.107 H12 SE5 29 # 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 SE5 O2 C1 DOUB N N 1 SE5 C1 O1 SING N N 2 SE5 C1 C2 SING N N 3 SE5 N1 C2 SING Y N 4 SE5 N1 C12 SING Y N 5 SE5 C2 C3 DOUB Y N 6 SE5 C12 C4 DOUB Y N 7 SE5 C3 C4 SING Y N 8 SE5 C4 C5 SING N N 9 SE5 C5 C6 SING N N 10 SE5 CL1 C11 SING N N 11 SE5 C13 C11 DOUB Y N 12 SE5 C13 C8 SING Y N 13 SE5 C11 C10 SING Y N 14 SE5 C8 C7 DOUB Y N 15 SE5 C10 C9 DOUB Y N 16 SE5 C7 C9 SING Y N 17 SE5 C7 C6 SING N N 18 SE5 O1 H1 SING N N 19 SE5 C3 H2 SING N N 20 SE5 C5 H3 SING N N 21 SE5 C5 H4 SING N N 22 SE5 C6 H5 SING N N 23 SE5 C6 H6 SING N N 24 SE5 C8 H7 SING N N 25 SE5 C9 H8 SING N N 26 SE5 C10 H9 SING N N 27 SE5 C12 H10 SING N N 28 SE5 C13 H11 SING N N 29 SE5 N1 H12 SING N N 30 # 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 SE5 SMILES ACDLabs 12.01 "O=C(O)c1cc(cn1)CCc2ccc(Cl)cc2" SE5 InChI InChI 1.03 "InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)" SE5 InChIKey InChI 1.03 JXYKONJPFAHRTG-UHFFFAOYSA-N SE5 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1" SE5 SMILES CACTVS 3.385 "OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1" SE5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CCc2cc([nH]c2)C(=O)O)Cl" SE5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CCc2cc([nH]c2)C(=O)O)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 SE5 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid" SE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-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 SE5 "Create component" 2013-02-15 EBI SE5 "Initial release" 2013-05-15 RCSB SE5 "Modify descriptor" 2014-09-05 RCSB #