data_6U6 # _chem_comp.id 6U6 _chem_comp.name "3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 Cl 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 2016-06-24 _chem_comp.pdbx_modified_date 2016-07-22 _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 241.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6U6 _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 5KH3 _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 6U6 C9 C1 C 0 1 Y N N -1.403 2.240 8.078 -1.140 1.157 -0.077 C9 6U6 1 6U6 C1 C2 C 0 1 N N N 3.430 2.372 7.657 3.279 -0.373 -0.514 C1 6U6 2 6U6 C3 C3 C 0 1 Y N N 0.993 1.986 7.818 1.113 0.312 0.481 C3 6U6 3 6U6 C2 C4 C 0 1 N N N 2.363 1.549 8.124 2.568 0.050 0.773 C2 6U6 4 6U6 C5 C5 C 0 1 Y N N -1.614 4.072 6.529 -2.253 -0.961 0.249 C5 6U6 5 6U6 C8 C6 C 0 1 Y N N -2.743 2.328 8.406 -2.364 1.737 -0.401 C8 6U6 6 6U6 O1 O1 O 0 1 N N N 3.094 4.325 9.217 5.557 -1.021 -1.209 O1 6U6 7 6U6 C7 C7 C 0 1 Y N N -3.524 3.274 7.797 -3.511 0.976 -0.399 C7 6U6 8 6U6 C6 C8 C 0 1 Y N N -2.966 4.111 6.861 -3.451 -0.373 -0.073 C6 6U6 9 6U6 C4 C9 C 0 1 Y N N -0.805 3.118 7.175 -1.066 -0.199 0.259 C4 6U6 10 6U6 CL CL1 CL 0 0 N N N -4.015 5.211 6.025 -4.902 -1.325 -0.079 CL 6U6 11 6U6 N N1 N 0 1 Y N N 0.583 2.945 7.045 0.195 -0.577 0.543 N 6U6 12 6U6 S S1 S 0 1 Y N N -0.239 1.173 8.729 0.485 1.829 0.016 S 6U6 13 6U6 C C10 C 0 1 N N N 3.550 3.753 8.190 4.733 -0.635 -0.222 C 6U6 14 6U6 O O2 O 0 1 N N N 4.225 4.247 7.272 5.158 -0.498 0.901 O 6U6 15 6U6 H1 H1 H 0 1 N N N 4.369 1.850 7.894 2.817 -1.281 -0.903 H1 6U6 16 6U6 H2 H2 H 0 1 N N N 3.322 2.454 6.565 3.194 0.423 -1.254 H2 6U6 17 6U6 H3 H3 H 0 1 N N N 2.498 0.550 7.683 2.652 -0.746 1.513 H3 6U6 18 6U6 H4 H4 H 0 1 N N N 2.452 1.481 9.218 3.030 0.958 1.161 H4 6U6 19 6U6 H5 H5 H 0 1 N N N -1.199 4.752 5.799 -2.220 -2.010 0.502 H5 6U6 20 6U6 H6 H6 H 0 1 N N N -3.170 1.657 9.136 -2.414 2.786 -0.655 H6 6U6 21 6U6 H7 H7 H 0 1 N N N 3.344 5.242 9.207 6.482 -1.178 -0.973 H7 6U6 22 6U6 H8 H8 H 0 1 N N N -4.570 3.361 8.050 -4.459 1.429 -0.650 H8 6U6 23 # 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 6U6 CL C6 SING N N 1 6U6 C5 C6 DOUB Y N 2 6U6 C5 C4 SING Y N 3 6U6 C6 C7 SING Y N 4 6U6 N C4 SING Y N 5 6U6 N C3 DOUB Y N 6 6U6 C4 C9 DOUB Y N 7 6U6 O C DOUB N N 8 6U6 C1 C2 SING N N 9 6U6 C1 C SING N N 10 6U6 C7 C8 DOUB Y N 11 6U6 C3 C2 SING N N 12 6U6 C3 S SING Y N 13 6U6 C9 C8 SING Y N 14 6U6 C9 S SING Y N 15 6U6 C O1 SING N N 16 6U6 C1 H1 SING N N 17 6U6 C1 H2 SING N N 18 6U6 C2 H3 SING N N 19 6U6 C2 H4 SING N N 20 6U6 C5 H5 SING N N 21 6U6 C8 H6 SING N N 22 6U6 O1 H7 SING N N 23 6U6 C7 H8 SING N N 24 # 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 6U6 InChI InChI 1.03 "InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)" 6U6 InChIKey InChI 1.03 UMBLVHSXXWQLDL-UHFFFAOYSA-N 6U6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCc1sc2ccc(Cl)cc2n1" 6U6 SMILES CACTVS 3.385 "OC(=O)CCc1sc2ccc(Cl)cc2n1" 6U6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1Cl)nc(s2)CCC(=O)O" 6U6 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1Cl)nc(s2)CCC(=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 6U6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic 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 6U6 "Create component" 2016-06-24 RCSB 6U6 "Initial release" 2016-07-27 RCSB #