data_EO8 # _chem_comp.id EO8 _chem_comp.name "4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-03 _chem_comp.pdbx_modified_date 2019-04-05 _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 315.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EO8 _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 6G6V _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 EO8 C10 C1 C 0 1 Y N N -12.959 49.526 2.765 -4.478 0.083 -2.015 C10 EO8 1 EO8 C13 C2 C 0 1 Y N N -13.378 46.813 2.377 -3.211 0.234 0.454 C13 EO8 2 EO8 C21 C3 C 0 1 N N N -8.020 42.463 2.873 3.615 1.521 -0.402 C21 EO8 3 EO8 C01 C4 C 0 1 Y N N -9.757 44.824 0.539 -0.058 0.802 -0.706 C01 EO8 4 EO8 C02 C5 C 0 1 Y N N -8.968 43.811 1.061 1.144 1.474 -0.716 C02 EO8 5 EO8 C03 C6 C 0 1 Y N N -8.897 43.586 2.429 2.323 0.800 -0.392 C03 EO8 6 EO8 C04 C7 C 0 1 Y N N -9.636 44.394 3.297 2.284 -0.556 -0.059 C04 EO8 7 EO8 C05 C8 C 0 1 Y N N -10.419 45.409 2.754 1.082 -1.228 -0.049 C05 EO8 8 EO8 C06 C9 C 0 1 Y N N -10.484 45.631 1.389 -0.098 -0.554 -0.373 C06 EO8 9 EO8 C07 C10 C 0 1 N N N -11.339 46.730 0.840 -1.389 -1.276 -0.363 C07 EO8 10 EO8 C08 C11 C 0 1 Y N N -12.302 47.442 1.741 -2.650 -0.538 -0.583 C08 EO8 11 EO8 C09 C12 C 0 1 Y N N -12.109 48.804 1.945 -3.298 -0.609 -1.814 C09 EO8 12 EO8 C11 C13 C 0 1 Y N N -14.015 48.897 3.397 -5.022 0.849 -1.000 C11 EO8 13 EO8 C12 C14 C 0 1 Y N N -14.222 47.544 3.200 -4.396 0.928 0.230 C12 EO8 14 EO8 C14 C15 C 0 1 N N N -13.687 45.363 2.235 -2.538 0.315 1.768 C14 EO8 15 EO8 O15 O1 O 0 1 N N N -13.332 44.737 1.202 -1.551 -0.359 1.987 O15 EO8 16 EO8 O16 O2 O 0 1 N N N -14.319 44.785 3.161 -3.019 1.136 2.721 O16 EO8 17 EO8 O17 O3 O 0 1 N N N -11.241 47.033 -0.341 -1.413 -2.476 -0.172 O17 EO8 18 EO8 N18 N1 N 1 1 N N N -9.657 44.267 4.733 3.534 -1.270 0.283 N18 EO8 19 EO8 O19 O4 O -1 1 N N N -9.391 43.225 5.315 3.807 -2.320 -0.271 O19 EO8 20 EO8 O20 O5 O 0 1 N N N -9.971 45.236 5.407 4.290 -0.808 1.119 O20 EO8 21 EO8 O22 O6 O 0 1 N N N -8.145 41.329 2.334 4.652 0.912 -0.241 O22 EO8 22 EO8 O23 O7 O 0 1 N N N -7.156 42.644 3.772 3.639 2.855 -0.590 O23 EO8 23 EO8 H101 H1 H 0 0 N N N -12.797 50.584 2.911 -4.975 0.029 -2.973 H101 EO8 24 EO8 H011 H2 H 0 0 N N N -9.802 44.981 -0.529 -0.971 1.324 -0.952 H011 EO8 25 EO8 H021 H3 H 0 0 N N N -8.398 43.185 0.391 1.175 2.522 -0.974 H021 EO8 26 EO8 H051 H4 H 0 0 N N N -10.992 46.041 3.416 1.051 -2.277 0.208 H051 EO8 27 EO8 H091 H5 H 0 0 N N N -11.286 49.305 1.458 -2.879 -1.206 -2.611 H091 EO8 28 EO8 H111 H6 H 0 0 N N N -14.675 49.459 4.041 -5.942 1.389 -1.170 H111 EO8 29 EO8 H121 H7 H 0 0 N N N -15.048 47.052 3.691 -4.832 1.521 1.021 H121 EO8 30 EO8 H1 H8 H 0 1 N N N -14.453 43.873 2.932 -2.545 1.155 3.564 H1 EO8 31 EO8 H2 H9 H 0 1 N N N -6.685 41.834 3.927 4.506 3.283 -0.588 H2 EO8 32 # # 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 EO8 O17 C07 DOUB N N 1 EO8 C01 C02 DOUB Y N 2 EO8 C01 C06 SING Y N 3 EO8 C07 C06 SING N N 4 EO8 C07 C08 SING N N 5 EO8 C02 C03 SING Y N 6 EO8 O15 C14 DOUB N N 7 EO8 C06 C05 DOUB Y N 8 EO8 C08 C09 DOUB Y N 9 EO8 C08 C13 SING Y N 10 EO8 C09 C10 SING Y N 11 EO8 C14 C13 SING N N 12 EO8 C14 O16 SING N N 13 EO8 O22 C21 DOUB N N 14 EO8 C13 C12 DOUB Y N 15 EO8 C03 C21 SING N N 16 EO8 C03 C04 DOUB Y N 17 EO8 C05 C04 SING Y N 18 EO8 C10 C11 DOUB Y N 19 EO8 C21 O23 SING N N 20 EO8 C12 C11 SING Y N 21 EO8 C04 N18 SING N N 22 EO8 N18 O19 SING N N 23 EO8 N18 O20 DOUB N N 24 EO8 C10 H101 SING N N 25 EO8 C01 H011 SING N N 26 EO8 C02 H021 SING N N 27 EO8 C05 H051 SING N N 28 EO8 C09 H091 SING N N 29 EO8 C11 H111 SING N N 30 EO8 C12 H121 SING N N 31 EO8 O16 H1 SING N N 32 EO8 O23 H2 SING N N 33 # # 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 EO8 InChI InChI 1.03 "InChI=1S/C15H9NO7/c17-13(9-3-1-2-4-10(9)14(18)19)8-5-6-11(15(20)21)12(7-8)16(22)23/h1-7H,(H,18,19)(H,20,21)" EO8 InChIKey InChI 1.03 WDYTXQOHLZPDFS-UHFFFAOYSA-N EO8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1C(=O)c2ccc(C(O)=O)c(c2)[N+]([O-])=O" EO8 SMILES CACTVS 3.385 "OC(=O)c1ccccc1C(=O)c2ccc(C(O)=O)c(c2)[N+]([O-])=O" EO8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])C(=O)O)C(=O)O" EO8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])C(=O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id EO8 _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 "4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic 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 EO8 "Create component" 2018-04-03 EBI EO8 "Initial release" 2019-04-10 RCSB ##