data_EHO # _chem_comp.id EHO _chem_comp.name "2-phenylazanylbenzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-24 _chem_comp.pdbx_modified_date 2020-04-10 _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 213.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHO _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 6LJX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EHO C4 C1 C 0 1 Y N N 7.623 -6.859 -17.175 2.848 0.213 -0.573 C4 EHO 1 EHO C5 C2 C 0 1 Y N N 6.442 -6.310 -16.685 1.617 0.409 0.058 C5 EHO 2 EHO C6 C3 C 0 1 Y N N 5.287 -6.333 -17.505 0.938 -0.690 0.610 C6 EHO 3 EHO C11 C4 C 0 1 Y N N 0.593 -5.182 -18.093 -3.829 -0.097 0.351 C11 EHO 4 EHO C7 C5 C 0 1 Y N N 2.970 -5.350 -17.773 -1.456 -0.414 0.479 C7 EHO 5 EHO C8 C6 C 0 1 Y N N 3.157 -4.628 -18.945 -1.400 -0.541 -0.903 C8 EHO 6 EHO C9 C7 C 0 1 Y N N 2.065 -4.179 -19.669 -2.556 -0.436 -1.651 C9 EHO 7 EHO C10 C8 C 0 1 Y N N 0.787 -4.458 -19.245 -3.770 -0.219 -1.026 C10 EHO 8 EHO C12 C9 C 0 1 Y N N 1.676 -5.634 -17.357 -2.676 -0.191 1.105 C12 EHO 9 EHO C13 C10 C 0 1 N N N 6.440 -5.726 -15.308 1.035 1.759 0.145 C13 EHO 10 EHO N1 N1 N 0 1 N N N 4.068 -5.816 -17.028 -0.287 -0.510 1.239 N1 EHO 11 EHO C3 C11 C 0 1 Y N N 7.695 -7.409 -18.436 3.384 -1.053 -0.655 C3 EHO 12 EHO C1 C12 C 0 1 Y N N 5.385 -6.917 -18.776 1.498 -1.958 0.521 C1 EHO 13 EHO C2 C13 C 0 1 Y N N 6.576 -7.439 -19.232 2.709 -2.136 -0.115 C2 EHO 14 EHO O1 O1 O 0 1 N N N 7.168 -6.249 -14.452 1.633 2.792 -0.480 O1 EHO 15 EHO O2 O2 O 0 1 N N N 5.737 -4.721 -15.114 0.015 1.942 0.780 O2 EHO 16 EHO H1 H1 H 0 1 N N N 8.505 -6.854 -16.551 3.377 1.053 -1.000 H1 EHO 17 EHO H2 H2 H 0 1 N N N -0.411 -5.400 -17.759 -4.778 0.077 0.836 H2 EHO 18 EHO H3 H3 H 0 1 N N N 4.157 -4.416 -19.293 -0.453 -0.715 -1.392 H3 EHO 19 EHO H4 H4 H 0 1 N N N 2.218 -3.606 -20.572 -2.513 -0.531 -2.726 H4 EHO 20 EHO H5 H5 H 0 1 N N N -0.061 -4.109 -19.815 -4.673 -0.145 -1.613 H5 EHO 21 EHO H6 H6 H 0 1 N N N 1.513 -6.209 -16.457 -2.723 -0.091 2.179 H6 EHO 22 EHO H7 H7 H 0 1 N N N 3.970 -5.775 -16.034 -0.331 -0.450 2.206 H7 EHO 23 EHO H8 H8 H 0 1 N N N 8.628 -7.815 -18.797 4.336 -1.203 -1.144 H8 EHO 24 EHO H9 H9 H 0 1 N N N 4.511 -6.958 -19.409 0.981 -2.807 0.944 H9 EHO 25 EHO H10 H10 H 0 1 N N N 6.630 -7.873 -20.219 3.140 -3.125 -0.181 H10 EHO 26 EHO H11 H11 H 0 1 N N N 7.100 -5.763 -13.638 1.214 3.660 -0.394 H11 EHO 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 EHO C9 C10 DOUB Y N 1 EHO C9 C8 SING Y N 2 EHO C10 C11 SING Y N 3 EHO C2 C1 DOUB Y N 4 EHO C2 C3 SING Y N 5 EHO C8 C7 DOUB Y N 6 EHO C1 C6 SING Y N 7 EHO C3 C4 DOUB Y N 8 EHO C11 C12 DOUB Y N 9 EHO C7 C12 SING Y N 10 EHO C7 N1 SING N N 11 EHO C6 N1 SING N N 12 EHO C6 C5 DOUB Y N 13 EHO C4 C5 SING Y N 14 EHO C5 C13 SING N N 15 EHO C13 O2 DOUB N N 16 EHO C13 O1 SING N N 17 EHO C4 H1 SING N N 18 EHO C11 H2 SING N N 19 EHO C8 H3 SING N N 20 EHO C9 H4 SING N N 21 EHO C10 H5 SING N N 22 EHO C12 H6 SING N N 23 EHO N1 H7 SING N N 24 EHO C3 H8 SING N N 25 EHO C1 H9 SING N N 26 EHO C2 H10 SING N N 27 EHO O1 H11 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 EHO InChI InChI 1.03 "InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)" EHO InChIKey InChI 1.03 ZWJINEZUASEZBH-UHFFFAOYSA-N EHO SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1Nc2ccccc2" EHO SMILES CACTVS 3.385 "OC(=O)c1ccccc1Nc2ccccc2" EHO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2ccccc2C(=O)O" EHO SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2ccccc2C(=O)O" # _pdbx_chem_comp_identifier.comp_id EHO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-phenylazanylbenzoic 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 EHO "Create component" 2019-12-24 PDBJ EHO "Initial release" 2020-04-15 RCSB ##