data_E0Q # _chem_comp.id E0Q _chem_comp.name "2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 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 2018-02-08 _chem_comp.pdbx_modified_date 2019-08-16 _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 269.681 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0Q _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 6FP1 _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 E0Q C15 C1 C 0 1 N N N 28.202 10.435 85.092 -2.402 1.262 -0.536 C15 E0Q 1 E0Q C17 C2 C 0 1 N N N 27.721 9.711 83.821 -1.892 2.670 -0.361 C17 E0Q 2 E0Q C01 C3 C 0 1 N N N 26.014 4.195 85.618 3.920 1.311 0.642 C01 E0Q 3 E0Q C02 C4 C 0 1 Y N N 26.482 5.637 85.804 2.471 1.021 0.347 C02 E0Q 4 E0Q C03 C5 C 0 1 Y N N 27.078 6.376 84.764 1.513 1.992 0.578 C03 E0Q 5 E0Q C04 C6 C 0 1 Y N N 27.526 7.702 84.944 0.183 1.725 0.307 C04 E0Q 6 E0Q C05 C7 C 0 1 Y N N 27.363 8.393 86.178 -0.188 0.480 -0.199 C05 E0Q 7 E0Q C06 C8 C 0 1 Y N N 26.773 7.659 87.258 0.775 -0.488 -0.429 C06 E0Q 8 E0Q C07 C9 C 0 1 N N N 26.554 8.264 88.637 0.377 -1.834 -0.976 C07 E0Q 9 E0Q C08 C10 C 0 1 Y N N 26.362 6.342 87.024 2.104 -0.215 -0.155 C08 E0Q 10 E0Q C11 C11 C 0 1 N N N 28.497 10.236 87.459 -2.011 -1.148 -0.672 C11 E0Q 11 E0Q C12 C12 C 0 1 N N N 27.943 11.463 88.052 -2.008 -1.881 0.645 C12 E0Q 12 E0Q N10 N1 N 0 1 N N N 27.930 9.704 86.230 -1.540 0.224 -0.468 N10 E0Q 13 E0Q O13 O1 O 0 1 N N N 26.934 12.033 87.776 -1.650 -1.315 1.651 O13 E0Q 14 E0Q O14 O2 O 0 1 N N N 28.742 11.918 89.069 -2.404 -3.162 0.701 O14 E0Q 15 E0Q O16 O3 O 0 1 N N N 28.771 11.493 85.086 -3.582 1.061 -0.732 O16 E0Q 16 E0Q O18 O4 O 0 1 N N N 28.072 8.363 83.891 -0.772 2.669 0.527 O18 E0Q 17 E0Q CL9 CL1 CL 0 0 N N N 25.619 5.482 88.395 3.314 -1.426 -0.443 CL09 E0Q 18 E0Q H172 H1 H 0 0 N N N 28.193 10.167 82.939 -1.587 3.068 -1.329 H172 E0Q 19 E0Q H171 H2 H 0 0 N N N 26.628 9.801 83.740 -2.684 3.293 0.053 H171 E0Q 20 E0Q H013 H3 H 0 0 N N N 26.836 3.507 85.864 4.394 1.733 -0.244 H013 E0Q 21 E0Q H012 H4 H 0 0 N N N 25.160 3.998 86.283 3.988 2.024 1.464 H012 E0Q 22 E0Q H011 H5 H 0 0 N N N 25.708 4.041 84.573 4.427 0.387 0.919 H011 E0Q 23 E0Q H031 H6 H 0 0 N N N 27.196 5.912 83.796 1.803 2.955 0.971 H031 E0Q 24 E0Q H072 H7 H 0 0 N N N 25.566 8.745 88.674 0.008 -1.718 -1.995 H072 E0Q 25 E0Q H071 H8 H 0 0 N N N 26.604 7.471 89.397 1.243 -2.497 -0.977 H071 E0Q 26 E0Q H073 H9 H 0 0 N N N 27.334 9.013 88.837 -0.407 -2.263 -0.352 H073 E0Q 27 E0Q H111 H10 H 0 0 N N N 28.406 9.446 88.219 -1.350 -1.659 -1.372 H111 E0Q 28 E0Q H112 H11 H 0 0 N N N 29.561 10.432 87.260 -3.023 -1.129 -1.074 H112 E0Q 29 E0Q H1 H12 H 0 1 N N N 28.354 12.695 89.454 -2.385 -3.590 1.568 H1 E0Q 30 # # 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 E0Q C17 O18 SING N N 1 E0Q C17 C15 SING N N 2 E0Q O18 C04 SING N N 3 E0Q C03 C04 DOUB Y N 4 E0Q C03 C02 SING Y N 5 E0Q C04 C05 SING Y N 6 E0Q O16 C15 DOUB N N 7 E0Q C15 N10 SING N N 8 E0Q C01 C02 SING N N 9 E0Q C02 C08 DOUB Y N 10 E0Q C05 N10 SING N N 11 E0Q C05 C06 DOUB Y N 12 E0Q N10 C11 SING N N 13 E0Q C08 C06 SING Y N 14 E0Q C08 CL9 SING N N 15 E0Q C06 C07 SING N N 16 E0Q C11 C12 SING N N 17 E0Q O13 C12 DOUB N N 18 E0Q C12 O14 SING N N 19 E0Q C17 H172 SING N N 20 E0Q C17 H171 SING N N 21 E0Q C01 H013 SING N N 22 E0Q C01 H012 SING N N 23 E0Q C01 H011 SING N N 24 E0Q C03 H031 SING N N 25 E0Q C07 H072 SING N N 26 E0Q C07 H071 SING N N 27 E0Q C07 H073 SING N N 28 E0Q C11 H111 SING N N 29 E0Q C11 H112 SING N N 30 E0Q O14 H1 SING N N 31 # # 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 E0Q InChI InChI 1.03 "InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17)" E0Q InChIKey InChI 1.03 SUZXIGFIHWADFB-UHFFFAOYSA-N E0Q SMILES_CANONICAL CACTVS 3.385 "Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl" E0Q SMILES CACTVS 3.385 "Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl" E0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O" E0Q SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id E0Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-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 E0Q "Create component" 2018-02-08 EBI E0Q "Initial release" 2019-08-21 RCSB ##