data_6W6 # _chem_comp.id 6W6 _chem_comp.name "3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H5 Cl2 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-08 _chem_comp.pdbx_modified_date 2016-09-23 _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 262.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6W6 _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 5KRT _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 6W6 O01 O1 O 0 1 N N N 12.797 -41.397 -11.792 0.172 0.012 2.148 O01 6W6 1 6W6 C02 C1 C 0 1 N N N 12.685 -41.283 -10.542 1.287 0.006 1.659 C02 6W6 2 6W6 O03 O2 O 0 1 N N N 11.563 -41.370 -9.974 2.374 0.002 2.459 O03 6W6 3 6W6 C04 C2 C 0 1 Y N N 13.917 -41.029 -9.683 1.443 -0.003 0.252 C04 6W6 4 6W6 C05 C3 C 0 1 Y N N 13.844 -40.703 -8.280 0.418 -0.005 -0.664 C05 6W6 5 6W6 N06 N1 N 0 1 Y N N 12.599 -40.589 -7.551 -0.934 0.000 -0.310 N06 6W6 6 6W6 C07 C4 C 0 1 Y N N 12.053 -41.572 -6.714 -1.709 -1.108 -0.102 C07 6W6 7 6W6 CL1 CL1 CL 0 0 N N N 12.825 -43.128 -6.397 -1.183 -2.757 -0.232 CL08 6W6 8 6W6 C09 C5 C 0 1 Y N N 10.849 -41.095 -6.196 -2.952 -0.697 0.223 C09 6W6 9 6W6 C10 C6 C 0 1 Y N N 10.633 -39.788 -6.735 -2.949 0.713 0.216 C10 6W6 10 6W6 C11 C7 C 0 1 Y N N 11.714 -39.491 -7.566 -1.702 1.114 -0.108 C11 6W6 11 6W6 CL2 CL2 CL 0 0 N N N 11.985 -38.006 -8.499 -1.165 2.759 -0.247 CL12 6W6 12 6W6 C13 C8 C 0 1 Y N N 15.277 -40.508 -7.691 0.863 -0.013 -1.971 C13 6W6 13 6W6 C14 C9 C 0 1 Y N N 16.269 -40.704 -8.730 2.191 -0.017 -2.118 C14 6W6 14 6W6 S15 S1 S 0 1 Y N N 15.518 -41.078 -10.188 2.978 -0.005 -0.605 S15 6W6 15 6W6 H1 H1 H 0 1 N N N 10.889 -41.524 -10.625 2.168 0.004 3.403 H1 6W6 16 6W6 H091 H2 H 0 0 N N N 10.198 -41.618 -5.512 -3.796 -1.333 0.448 H091 6W6 17 6W6 H101 H3 H 0 0 N N N 9.787 -39.147 -6.535 -3.789 1.355 0.435 H101 6W6 18 6W6 H131 H4 H 0 0 N N N 15.497 -40.263 -6.662 0.187 -0.016 -2.814 H131 6W6 19 6W6 H141 H5 H 0 0 N N N 17.336 -40.622 -8.588 2.700 -0.024 -3.070 H141 6W6 20 # 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 6W6 O01 C02 DOUB N N 1 6W6 C02 O03 SING N N 2 6W6 C02 C04 SING N N 3 6W6 C04 C05 DOUB Y N 4 6W6 C04 S15 SING Y N 5 6W6 C05 N06 SING N N 6 6W6 C05 C13 SING Y N 7 6W6 N06 C07 SING Y N 8 6W6 N06 C11 SING Y N 9 6W6 C07 CL1 SING N N 10 6W6 C07 C09 DOUB Y N 11 6W6 C09 C10 SING Y N 12 6W6 C10 C11 DOUB Y N 13 6W6 C11 CL2 SING N N 14 6W6 C13 C14 DOUB Y N 15 6W6 C14 S15 SING Y N 16 6W6 O03 H1 SING N N 17 6W6 C09 H091 SING N N 18 6W6 C10 H101 SING N N 19 6W6 C13 H131 SING N N 20 6W6 C14 H141 SING N N 21 # 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 6W6 InChI InChI 1.03 "InChI=1S/C9H5Cl2NO2S/c10-6-1-2-7(11)12(6)5-3-4-15-8(5)9(13)14/h1-4H,(H,13,14)" 6W6 InChIKey InChI 1.03 BQBZZKAKSYADDO-UHFFFAOYSA-N 6W6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1sccc1n2c(Cl)ccc2Cl" 6W6 SMILES CACTVS 3.385 "OC(=O)c1sccc1n2c(Cl)ccc2Cl" 6W6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(n(c1Cl)c2ccsc2C(=O)O)Cl" 6W6 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(n(c1Cl)c2ccsc2C(=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 6W6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-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 6W6 "Create component" 2016-07-08 RCSB 6W6 "Initial release" 2016-09-28 RCSB #