data_8EQ # _chem_comp.id 8EQ _chem_comp.name "3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 Cl N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-31 _chem_comp.pdbx_modified_date 2017-04-14 _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 285.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8EQ _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 5MZC _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 8EQ C4 C1 C 0 1 Y N N 9.492 -33.508 48.160 -0.662 1.455 0.028 C4 8EQ 1 8EQ C5 C2 C 0 1 N N N 8.361 -31.590 48.172 1.378 2.257 0.212 C5 8EQ 2 8EQ C6 C3 C 0 1 N N N 8.404 -31.044 45.748 2.712 0.182 0.673 C6 8EQ 3 8EQ C7 C4 C 0 1 N N N 9.537 -30.030 45.727 3.342 -0.263 -0.649 C7 8EQ 4 8EQ C8 C5 C 0 1 N N N 9.403 -28.998 44.644 4.609 -1.029 -0.369 C8 8EQ 5 8EQ C10 C6 C 0 1 Y N N 9.673 -34.003 45.804 -0.305 -0.900 0.388 C10 8EQ 6 8EQ CL CL1 CL 0 0 N N N 10.897 -36.216 44.880 -2.289 -2.739 0.350 CL 8EQ 7 8EQ C11 C7 C 0 1 Y N N 10.348 -35.165 46.146 -1.659 -1.126 0.227 C11 8EQ 8 8EQ C2 C8 C 0 1 Y N N 10.613 -35.499 47.478 -2.517 -0.064 -0.030 C2 8EQ 9 8EQ O O1 O 0 1 N N N 11.364 -36.633 47.671 -3.849 -0.291 -0.188 O 8EQ 10 8EQ C1 C9 C 0 1 N N N 12.065 -36.859 48.906 -4.674 0.846 -0.449 C1 8EQ 11 8EQ C C10 C 0 1 N N N 12.842 -38.118 48.714 -6.129 0.397 -0.596 C 8EQ 12 8EQ C9 C11 C 0 1 Y N N 9.240 -33.182 46.842 0.197 0.388 0.290 C9 8EQ 13 8EQ C3 C12 C 0 1 Y N N 10.183 -34.658 48.498 -2.019 1.224 -0.134 C3 8EQ 14 8EQ N N1 N 0 1 N N N 8.534 -31.978 46.876 1.480 0.927 0.401 N 8EQ 15 8EQ O2 O2 O 0 1 N N N 7.803 -30.606 48.608 2.306 3.043 0.237 O2 8EQ 16 8EQ O1 O3 O 0 1 N N N 8.960 -32.534 48.983 0.095 2.579 -0.017 O1 8EQ 17 8EQ O4 O4 O 0 1 N N N 8.582 -29.058 43.750 4.971 -1.201 0.771 O4 8EQ 18 8EQ O3 O5 O 0 1 N N N 10.282 -28.040 44.760 5.335 -1.520 -1.386 O3 8EQ 19 8EQ H1 H1 H 0 1 N N N 7.447 -30.508 45.837 2.481 -0.694 1.278 H1 8EQ 20 8EQ H2 H2 H 0 1 N N N 8.419 -31.615 44.808 3.412 0.821 1.211 H2 8EQ 21 8EQ H3 H3 H 0 1 N N N 10.484 -30.570 45.577 2.642 -0.902 -1.187 H3 8EQ 22 8EQ H4 H4 H 0 1 N N N 9.559 -29.514 46.698 3.573 0.613 -1.254 H4 8EQ 23 8EQ H5 H5 H 0 1 N N N 9.490 -33.744 44.771 0.361 -1.727 0.588 H5 8EQ 24 8EQ H6 H6 H 0 1 N N N 12.744 -36.020 49.119 -4.593 1.551 0.378 H6 8EQ 25 8EQ H7 H7 H 0 1 N N N 11.351 -36.973 49.735 -4.347 1.328 -1.371 H7 8EQ 26 8EQ H8 H8 H 0 1 N N N 13.404 -38.346 49.632 -6.210 -0.309 -1.423 H8 8EQ 27 8EQ H9 H9 H 0 1 N N N 12.151 -38.945 48.492 -6.456 -0.085 0.325 H9 8EQ 28 8EQ H10 H10 H 0 1 N N N 13.544 -37.992 47.876 -6.759 1.264 -0.796 H10 8EQ 29 8EQ H11 H11 H 0 1 N N N 10.384 -34.897 49.532 -2.687 2.047 -0.341 H11 8EQ 30 8EQ H12 H12 H 0 1 N N N 10.171 -27.420 44.049 6.140 -2.004 -1.157 H12 8EQ 31 # 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 8EQ O4 C8 DOUB N N 1 8EQ C8 O3 SING N N 2 8EQ C8 C7 SING N N 3 8EQ CL C11 SING N N 4 8EQ C7 C6 SING N N 5 8EQ C6 N SING N N 6 8EQ C10 C11 DOUB Y N 7 8EQ C10 C9 SING Y N 8 8EQ C11 C2 SING Y N 9 8EQ C9 N SING N N 10 8EQ C9 C4 DOUB Y N 11 8EQ N C5 SING N N 12 8EQ C2 O SING N N 13 8EQ C2 C3 DOUB Y N 14 8EQ O C1 SING N N 15 8EQ C4 C3 SING Y N 16 8EQ C4 O1 SING N N 17 8EQ C5 O2 DOUB N N 18 8EQ C5 O1 SING N N 19 8EQ C C1 SING N N 20 8EQ C6 H1 SING N N 21 8EQ C6 H2 SING N N 22 8EQ C7 H3 SING N N 23 8EQ C7 H4 SING N N 24 8EQ C10 H5 SING N N 25 8EQ C1 H6 SING N N 26 8EQ C1 H7 SING N N 27 8EQ C H8 SING N N 28 8EQ C H9 SING N N 29 8EQ C H10 SING N N 30 8EQ C3 H11 SING N N 31 8EQ O3 H12 SING N N 32 # 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 8EQ InChI InChI 1.03 "InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)" 8EQ InChIKey InChI 1.03 KPOKXAQERBEAHE-UHFFFAOYSA-N 8EQ SMILES_CANONICAL CACTVS 3.385 "CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl" 8EQ SMILES CACTVS 3.385 "CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl" 8EQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O" 8EQ SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1cc2c(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 8EQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(5-chloranyl-6-ethoxy-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 8EQ "Create component" 2017-01-31 EBI 8EQ "Initial release" 2017-04-19 RCSB #