data_8RK # _chem_comp.id 8RK _chem_comp.name "3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-28 _chem_comp.pdbx_modified_date 2017-06-16 _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 255.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8RK _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 5NAB _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 8RK C4 C1 C 0 1 N N N 8.918 -31.373 48.404 -0.939 2.265 -0.135 C4 8RK 1 8RK C5 C2 C 0 1 N N N 9.097 -30.735 46.007 -2.074 0.101 -0.707 C5 8RK 2 8RK C6 C3 C 0 1 N N N 10.285 -29.783 45.967 -2.724 -0.429 0.572 C6 8RK 3 8RK C7 C4 C 0 1 N N N 10.207 -28.777 44.857 -3.910 -1.288 0.214 C7 8RK 4 8RK C8 C5 C 0 1 Y N N 9.898 -32.916 47.083 0.394 0.501 -0.200 C8 8RK 5 8RK C10 C6 C 0 1 Y N N 10.904 -34.951 46.381 2.365 -0.855 -0.081 C10 8RK 6 8RK CL CL1 CL 0 0 N N N 11.477 -35.976 45.099 3.134 -2.406 -0.214 CL 8RK 7 8RK C1 C7 C 0 1 Y N N 10.991 -35.400 47.702 3.115 0.262 0.246 C1 8RK 8 8RK C C8 C 0 1 N N N 11.486 -36.779 48.061 4.596 0.127 0.487 C 8RK 9 8RK C9 C9 C 0 1 Y N N 10.362 -33.716 46.039 1.005 -0.739 -0.303 C9 8RK 10 8RK C3 C10 C 0 1 Y N N 9.986 -33.325 48.397 1.148 1.626 0.131 C3 8RK 11 8RK C2 C11 C 0 1 Y N N 10.532 -34.555 48.710 2.511 1.500 0.353 C2 8RK 12 8RK N N1 N 0 1 N N N 9.227 -31.691 47.111 -0.922 0.936 -0.359 N 8RK 13 8RK O1 O1 O 0 1 N N N 8.360 -30.384 48.835 -1.926 2.973 -0.190 O1 8RK 14 8RK O O2 O 0 1 N N N 9.378 -32.389 49.214 0.301 2.684 0.163 O 8RK 15 8RK O3 O3 O 0 1 N N N 9.364 -28.806 43.973 -4.204 -1.459 -0.946 O3 8RK 16 8RK O2 O4 O 0 1 N N N 11.150 -27.879 44.955 -4.639 -1.864 1.183 O2 8RK 17 8RK H1 H1 H 0 1 N N N 8.174 -30.153 46.142 -1.743 -0.737 -1.321 H1 8RK 18 8RK H2 H2 H 0 1 N N N 9.046 -31.287 45.057 -2.799 0.696 -1.264 H2 8RK 19 8RK H3 H3 H 0 1 N N N 11.202 -30.376 45.836 -2.000 -1.024 1.128 H3 8RK 20 8RK H4 H4 H 0 1 N N N 10.331 -29.243 46.924 -3.055 0.408 1.186 H4 8RK 21 8RK H5 H5 H 0 1 N N N 12.571 -36.744 48.241 5.131 0.267 -0.453 H5 8RK 22 8RK H6 H6 H 0 1 N N N 10.974 -37.127 48.971 4.918 0.882 1.204 H6 8RK 23 8RK H7 H7 H 0 1 N N N 11.274 -37.472 47.233 4.811 -0.866 0.882 H7 8RK 24 8RK H8 H8 H 0 1 N N N 10.303 -33.391 45.011 0.421 -1.611 -0.556 H8 8RK 25 8RK H9 H9 H 0 1 N N N 10.603 -34.863 49.743 3.100 2.368 0.609 H9 8RK 26 8RK H10 H10 H 0 1 N N N 11.075 -27.261 44.238 -5.390 -2.406 0.904 H10 8RK 27 # 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 8RK O3 C7 DOUB N N 1 8RK C7 O2 SING N N 2 8RK C7 C6 SING N N 3 8RK CL C10 SING N N 4 8RK C6 C5 SING N N 5 8RK C5 N SING N N 6 8RK C9 C10 DOUB Y N 7 8RK C9 C8 SING Y N 8 8RK C10 C1 SING Y N 9 8RK C8 N SING N N 10 8RK C8 C3 DOUB Y N 11 8RK N C4 SING N N 12 8RK C1 C SING N N 13 8RK C1 C2 DOUB Y N 14 8RK C3 C2 SING Y N 15 8RK C3 O SING N N 16 8RK C4 O1 DOUB N N 17 8RK C4 O SING N N 18 8RK C5 H1 SING N N 19 8RK C5 H2 SING N N 20 8RK C6 H3 SING N N 21 8RK C6 H4 SING N N 22 8RK C H5 SING N N 23 8RK C H6 SING N N 24 8RK C H7 SING N N 25 8RK C9 H8 SING N N 26 8RK C2 H9 SING N N 27 8RK O2 H10 SING N N 28 # 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 8RK InChI InChI 1.03 "InChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)" 8RK InChIKey InChI 1.03 QPMPFAMMRAXUAV-UHFFFAOYSA-N 8RK SMILES_CANONICAL CACTVS 3.385 "Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl" 8RK SMILES CACTVS 3.385 "Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl" 8RK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O" 8RK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1Cl)N(C(=O)O2)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 8RK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-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 8RK "Create component" 2017-02-28 EBI 8RK "Initial release" 2017-06-21 RCSB #