data_3N2 # _chem_comp.id 3N2 _chem_comp.name "(5-chloro-1-benzothiophen-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Cl O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 226.679 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3N2 _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 3N1W _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 3N2 CL1 CL1 CL 0 0 N N N 1.819 73.673 28.382 -3.387 1.766 -0.100 CL1 3N2 1 3N2 C2 C2 C 0 1 Y N N 2.199 75.358 28.291 -2.261 0.447 -0.026 C2 3N2 2 3N2 C3 C3 C 0 1 Y N N 3.541 75.769 28.423 -0.942 0.658 -0.341 C3 3N2 3 3N2 C5 C5 C 0 1 Y N N 3.795 77.135 28.303 -0.016 -0.406 -0.285 C5 3N2 4 3N2 C6 C6 C 0 1 Y N N 2.784 78.060 28.079 -0.467 -1.673 0.097 C6 3N2 5 3N2 S7 S7 S 0 1 Y N N 3.265 79.671 27.970 0.877 -2.807 0.086 S7 3N2 6 3N2 C8 C8 C 0 1 Y N N 4.979 79.128 28.197 2.006 -1.569 -0.427 C8 3N2 7 3N2 C10 C10 C 0 1 Y N N 5.124 77.805 28.350 1.408 -0.403 -0.574 C10 3N2 8 3N2 C11 C11 C 0 1 N N N 6.440 77.047 28.489 2.146 0.837 -1.007 C11 3N2 9 3N2 C14 C14 C 0 1 N N N 6.750 76.120 27.270 2.560 1.626 0.208 C14 3N2 10 3N2 O15 O15 O 0 1 N N N 5.915 75.791 26.437 2.285 1.222 1.313 O15 3N2 11 3N2 O16 O16 O 0 1 N N N 8.007 75.645 27.161 3.235 2.777 0.063 O16 3N2 12 3N2 C18 C18 C 0 1 Y N N 1.444 77.678 27.943 -1.815 -1.865 0.415 C18 3N2 13 3N2 C20 C20 C 0 1 Y N N 1.161 76.301 28.050 -2.699 -0.814 0.358 C20 3N2 14 3N2 H3 H3 H 0 1 N N N 4.334 75.060 28.608 -0.611 1.643 -0.635 H3 3N2 15 3N2 H8 H8 H 0 1 N N N 5.814 79.813 28.208 3.059 -1.739 -0.601 H8 3N2 16 3N2 H11 H11 H 0 1 N N N 7.253 77.783 28.577 3.032 0.554 -1.576 H11 3N2 17 3N2 H11A H11A H 0 0 N N N 6.383 76.421 29.392 1.493 1.448 -1.632 H11A 3N2 18 3N2 HO16 HO16 H 0 0 N N N 8.068 75.082 26.398 3.479 3.248 0.872 HO16 3N2 19 3N2 H18 H18 H 0 1 N N N 0.664 78.404 27.765 -2.163 -2.844 0.710 H18 3N2 20 3N2 H20 H20 H 0 1 N N N 0.142 75.957 27.948 -3.739 -0.970 0.605 H20 3N2 21 # 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 3N2 C2 CL1 SING N N 1 3N2 C20 C2 DOUB Y N 2 3N2 C2 C3 SING Y N 3 3N2 C5 C3 DOUB Y N 4 3N2 C3 H3 SING N N 5 3N2 C6 C5 SING Y N 6 3N2 C5 C10 SING Y N 7 3N2 C18 C6 DOUB Y N 8 3N2 S7 C6 SING Y N 9 3N2 S7 C8 SING Y N 10 3N2 C8 C10 DOUB Y N 11 3N2 C8 H8 SING N N 12 3N2 C10 C11 SING N N 13 3N2 C14 C11 SING N N 14 3N2 C11 H11 SING N N 15 3N2 C11 H11A SING N N 16 3N2 O15 C14 DOUB N N 17 3N2 O16 C14 SING N N 18 3N2 O16 HO16 SING N N 19 3N2 C18 C20 SING Y N 20 3N2 C18 H18 SING N N 21 3N2 C20 H20 SING N N 22 # 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 3N2 SMILES ACDLabs 12.01 "O=C(O)Cc1c2cc(Cl)ccc2sc1" 3N2 SMILES_CANONICAL CACTVS 3.370 "OC(=O)Cc1csc2ccc(Cl)cc12" 3N2 SMILES CACTVS 3.370 "OC(=O)Cc1csc2ccc(Cl)cc12" 3N2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Cl)c(cs2)CC(=O)O" 3N2 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1Cl)c(cs2)CC(=O)O" 3N2 InChI InChI 1.03 "InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)" 3N2 InChIKey InChI 1.03 QQKKTOPRRGBBCT-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 3N2 "SYSTEMATIC NAME" ACDLabs 12.01 "(5-chloro-1-benzothiophen-3-yl)acetic acid" 3N2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(5-chloro-1-benzothiophen-3-yl)ethanoic 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 3N2 "Create component" 2010-05-19 RCSB 3N2 "Modify aromatic_flag" 2011-06-04 RCSB 3N2 "Modify descriptor" 2011-06-04 RCSB #