data_EH6 # _chem_comp.id EH6 _chem_comp.name "2-[(3-chloranyl-2-phenyl-phenyl)amino]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 Cl 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 323.773 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EH6 _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 6LJT _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 EH6 C13 C1 C 0 1 Y N N 6.534 -7.740 -21.820 -0.051 3.000 -0.418 C13 EH6 1 EH6 C15 C2 C 0 1 Y N N 4.377 -6.732 -22.026 -2.076 1.747 -0.132 C15 EH6 2 EH6 C17 C3 C 0 1 Y N N 4.306 -6.483 -20.664 -1.349 0.559 -0.186 C17 EH6 3 EH6 C20 C4 C 0 1 Y N N 1.890 -3.856 -19.651 -2.424 -2.793 1.132 C20 EH6 4 EH6 C21 C5 C 0 1 Y N N 1.017 -4.577 -18.844 -3.331 -3.186 0.164 C21 EH6 5 EH6 C22 C6 C 0 1 Y N N 1.239 -5.929 -18.640 -3.593 -2.366 -0.919 C22 EH6 6 EH6 C02 C7 C 0 1 N N N 5.713 -5.171 -16.021 2.582 -0.031 1.709 C02 EH6 7 EH6 C04 C8 C 0 1 Y N N 6.283 -6.565 -16.222 3.055 -0.267 0.335 C04 EH6 8 EH6 C05 C9 C 0 1 Y N N 6.991 -7.147 -15.185 4.422 -0.228 0.046 C05 EH6 9 EH6 C06 C10 C 0 1 Y N N 7.512 -8.422 -15.316 4.859 -0.450 -1.242 C06 EH6 10 EH6 C07 C11 C 0 1 Y N N 7.312 -9.121 -16.495 3.950 -0.712 -2.255 C07 EH6 11 EH6 C08 C12 C 0 1 Y N N 6.596 -8.546 -17.530 2.597 -0.754 -1.986 C08 EH6 12 EH6 C09 C13 C 0 1 Y N N 6.082 -7.262 -17.401 2.137 -0.539 -0.692 C09 EH6 13 EH6 C11 C14 C 0 1 Y N N 5.386 -6.882 -19.880 0.039 0.603 -0.364 C11 EH6 14 EH6 C12 C15 C 0 1 Y N N 6.490 -7.501 -20.457 0.680 1.829 -0.473 C12 EH6 15 EH6 C14 C16 C 0 1 Y N N 5.468 -7.354 -22.609 -1.423 2.960 -0.248 C14 EH6 16 EH6 C18 C17 C 0 1 Y N N 3.198 -5.847 -20.074 -2.043 -0.745 -0.062 C18 EH6 17 EH6 C19 C18 C 0 1 Y N N 2.976 -4.485 -20.253 -1.779 -1.578 1.024 C19 EH6 18 EH6 C23 C19 C 0 1 Y N N 2.323 -6.559 -19.252 -2.950 -1.151 -1.040 C23 EH6 19 EH6 N10 N1 N 0 1 N N N 5.325 -6.610 -18.453 0.776 -0.580 -0.419 N10 EH6 20 EH6 O01 O1 O 0 1 N N N 4.689 -4.808 -16.661 1.400 -0.143 1.973 O01 EH6 21 EH6 O03 O2 O 0 1 N N N 6.256 -4.420 -15.173 3.458 0.308 2.675 O03 EH6 22 EH6 CL1 CL1 CL 0 0 N N N 3.038 -6.249 -23.076 -3.797 1.704 0.088 CL1 EH6 23 EH6 H1 H1 H 0 1 N N N 7.393 -8.223 -22.262 0.452 3.952 -0.503 H1 EH6 24 EH6 H2 H2 H 0 1 N N N 1.724 -2.801 -19.812 -2.223 -3.437 1.975 H2 EH6 25 EH6 H3 H3 H 0 1 N N N 0.173 -4.087 -18.380 -3.836 -4.136 0.254 H3 EH6 26 EH6 H4 H4 H 0 1 N N N 0.573 -6.496 -18.007 -4.303 -2.678 -1.671 H4 EH6 27 EH6 H5 H5 H 0 1 N N N 7.138 -6.601 -14.265 5.135 -0.024 0.831 H5 EH6 28 EH6 H6 H6 H 0 1 N N N 8.070 -8.868 -14.506 5.915 -0.419 -1.464 H6 EH6 29 EH6 H7 H7 H 0 1 N N N 7.716 -10.117 -16.607 4.302 -0.884 -3.261 H7 EH6 30 EH6 H8 H8 H 0 1 N N N 6.436 -9.099 -18.444 1.895 -0.962 -2.780 H8 EH6 31 EH6 H9 H9 H 0 1 N N N 7.322 -7.798 -19.835 1.752 1.868 -0.602 H9 EH6 32 EH6 H10 H10 H 0 1 N N N 5.485 -7.536 -23.673 -1.987 3.880 -0.206 H10 EH6 33 EH6 H11 H11 H 0 1 N N N 3.654 -3.910 -20.866 -1.077 -1.269 1.785 H11 EH6 34 EH6 H12 H12 H 0 1 N N N 2.488 -7.614 -19.087 -3.159 -0.510 -1.883 H12 EH6 35 EH6 H13 H13 H 0 1 N N N 4.690 -5.893 -18.164 0.338 -1.432 -0.267 H13 EH6 36 EH6 H14 H14 H 0 1 N N N 5.777 -3.601 -15.122 3.100 0.453 3.562 H14 EH6 37 # # 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 EH6 CL1 C15 SING N N 1 EH6 C14 C15 DOUB Y N 2 EH6 C14 C13 SING Y N 3 EH6 C15 C17 SING Y N 4 EH6 C13 C12 DOUB Y N 5 EH6 C17 C18 SING N N 6 EH6 C17 C11 DOUB Y N 7 EH6 C12 C11 SING Y N 8 EH6 C19 C18 DOUB Y N 9 EH6 C19 C20 SING Y N 10 EH6 C18 C23 SING Y N 11 EH6 C11 N10 SING N N 12 EH6 C20 C21 DOUB Y N 13 EH6 C23 C22 DOUB Y N 14 EH6 C21 C22 SING Y N 15 EH6 N10 C09 SING N N 16 EH6 C08 C09 DOUB Y N 17 EH6 C08 C07 SING Y N 18 EH6 C09 C04 SING Y N 19 EH6 O01 C02 DOUB N N 20 EH6 C07 C06 DOUB Y N 21 EH6 C04 C02 SING N N 22 EH6 C04 C05 DOUB Y N 23 EH6 C02 O03 SING N N 24 EH6 C06 C05 SING Y N 25 EH6 C13 H1 SING N N 26 EH6 C20 H2 SING N N 27 EH6 C21 H3 SING N N 28 EH6 C22 H4 SING N N 29 EH6 C05 H5 SING N N 30 EH6 C06 H6 SING N N 31 EH6 C07 H7 SING N N 32 EH6 C08 H8 SING N N 33 EH6 C12 H9 SING N N 34 EH6 C14 H10 SING N N 35 EH6 C19 H11 SING N N 36 EH6 C23 H12 SING N N 37 EH6 N10 H13 SING N N 38 EH6 O03 H14 SING N N 39 # # 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 EH6 InChI InChI 1.03 "InChI=1S/C19H14ClNO2/c20-15-10-6-12-17(18(15)13-7-2-1-3-8-13)21-16-11-5-4-9-14(16)19(22)23/h1-12,21H,(H,22,23)" EH6 InChIKey InChI 1.03 TZKVOTHQTFDACW-UHFFFAOYSA-N EH6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccccc3" EH6 SMILES CACTVS 3.385 "OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccccc3" EH6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(cccc2Cl)Nc3ccccc3C(=O)O" EH6 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(cccc2Cl)Nc3ccccc3C(=O)O" # _pdbx_chem_comp_identifier.comp_id EH6 _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-[(3-chloranyl-2-phenyl-phenyl)amino]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 EH6 "Create component" 2019-12-24 PDBJ EH6 "Initial release" 2020-04-15 RCSB ##