data_R2C # _chem_comp.id R2C _chem_comp.name "5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-29 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 335.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R2C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 R2C C1 C1 C 0 1 Y N N 48.233 39.802 -2.733 4.055 0.024 0.764 C1 R2C 1 R2C C2 C2 C 0 1 Y N N 48.485 39.601 -1.340 4.381 1.287 0.308 C2 R2C 2 R2C C3 C3 C 0 1 Y N N 49.337 40.501 -0.669 3.707 1.836 -0.777 C3 R2C 3 R2C C4 C4 C 0 1 Y N N 49.954 41.612 -1.355 2.708 1.126 -1.410 C4 R2C 4 R2C C5 C5 C 0 1 Y N N 49.700 41.815 -2.752 2.367 -0.145 -0.965 C5 R2C 5 R2C C6 C6 C 0 1 Y N N 48.819 40.891 -3.447 3.044 -0.705 0.130 C6 R2C 6 R2C C7 C7 C 0 1 N N N 48.489 41.027 -4.911 2.691 -2.052 0.610 C7 R2C 7 R2C O8 O8 O 0 1 N N N 47.449 40.427 -5.444 3.300 -2.561 1.699 O8 R2C 8 R2C O9 O9 O 0 1 N N N 49.218 41.720 -5.618 1.850 -2.705 0.023 O9 R2C 9 R2C O10 O10 O 0 1 N N N 47.923 38.545 -0.647 5.364 1.997 0.925 O10 R2C 10 R2C C11 C11 C 0 1 N N N 47.067 37.619 -1.337 5.650 3.296 0.403 C11 R2C 11 R2C N12 N12 N 0 1 N N N 50.297 42.918 -3.477 1.359 -0.861 -1.602 N12 R2C 12 R2C C13 C13 C 0 1 Y N N 51.189 43.895 -2.904 0.077 -0.911 -1.044 C13 R2C 13 R2C C14 C14 C 0 1 Y N N 50.897 44.563 -1.535 -0.224 -0.147 0.076 C14 R2C 14 R2C C15 C15 C 0 1 Y N N 51.827 45.520 -1.029 -1.490 -0.197 0.626 C15 R2C 15 R2C C16 C16 C 0 1 Y N N 53.004 45.848 -1.783 -2.461 -1.011 0.060 C16 R2C 16 R2C C17 C17 C 0 1 Y N N 53.252 45.214 -3.060 -2.161 -1.774 -1.060 C17 R2C 17 R2C C18 C18 C 0 1 Y N N 52.354 44.256 -3.605 -0.898 -1.721 -1.614 C18 R2C 18 R2C O19 O19 O 0 1 N N N 53.941 46.744 -1.213 -3.707 -1.060 0.602 O19 R2C 19 R2C C20 C20 C 0 1 Y N N 54.791 47.628 -1.910 -4.517 0.019 0.439 C20 R2C 20 R2C C21 C21 C 0 1 Y N N 54.392 48.382 -3.067 -4.112 1.077 -0.363 C21 R2C 21 R2C C22 C22 C 0 1 Y N N 55.311 49.251 -3.733 -4.938 2.172 -0.527 C22 R2C 22 R2C C23 C23 C 0 1 Y N N 56.646 49.375 -3.248 -6.166 2.215 0.106 C23 R2C 23 R2C C24 C24 C 0 1 Y N N 57.047 48.628 -2.096 -6.572 1.162 0.905 C24 R2C 24 R2C C25 C25 C 0 1 Y N N 56.129 47.759 -1.426 -5.753 0.062 1.068 C25 R2C 25 R2C H1 H1 H 0 1 N N N 47.585 39.115 -3.257 4.583 -0.401 1.605 H1 R2C 26 R2C H3 H3 H 0 1 N N N 49.533 40.356 0.383 3.968 2.824 -1.127 H3 R2C 27 R2C H4 H4 H 0 1 N N N 50.604 42.287 -0.818 2.189 1.559 -2.252 H4 R2C 28 R2C HO8 HO8 H 0 1 N N N 47.406 40.630 -6.371 3.035 -3.449 1.975 HO8 R2C 29 R2C H111 1H11 H 0 0 N N N 46.848 38.002 -2.345 6.452 3.752 0.985 H111 R2C 30 R2C H112 2H11 H 0 0 N N N 47.570 36.644 -1.417 5.961 3.209 -0.638 H112 R2C 31 R2C H113 3H11 H 0 0 N N N 46.127 37.502 -0.778 4.758 3.918 0.466 H113 R2C 32 R2C HN12 HN12 H 0 0 N N N 50.074 43.008 -4.448 1.545 -1.325 -2.433 HN12 R2C 33 R2C H14 H14 H 0 1 N N N 50.008 44.309 -0.976 0.531 0.486 0.517 H14 R2C 34 R2C H15 H15 H 0 1 N N N 51.645 45.998 -0.078 -1.724 0.397 1.497 H15 R2C 35 R2C H17 H17 H 0 1 N N N 54.142 45.475 -3.613 -2.918 -2.407 -1.500 H17 R2C 36 R2C H18 H18 H 0 1 N N N 52.567 43.803 -4.562 -0.666 -2.312 -2.488 H18 R2C 37 R2C H21 H21 H 0 1 N N N 53.382 48.291 -3.439 -3.152 1.044 -0.857 H21 R2C 38 R2C H22 H22 H 0 1 N N N 54.995 49.812 -4.600 -4.623 2.996 -1.151 H22 R2C 39 R2C H23 H23 H 0 1 N N N 57.348 50.027 -3.746 -6.810 3.072 -0.023 H23 R2C 40 R2C H24 H24 H 0 1 N N N 58.058 48.721 -1.727 -7.532 1.198 1.399 H24 R2C 41 R2C H25 H25 H 0 1 N N N 56.447 47.203 -0.556 -6.072 -0.763 1.689 H25 R2C 42 # 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 R2C C1 C6 SING Y N 1 R2C C1 C2 DOUB Y N 2 R2C C1 H1 SING N N 3 R2C C2 C3 SING Y N 4 R2C C2 O10 SING N N 5 R2C C3 C4 DOUB Y N 6 R2C C3 H3 SING N N 7 R2C C4 C5 SING Y N 8 R2C C4 H4 SING N N 9 R2C C5 N12 SING N N 10 R2C C5 C6 DOUB Y N 11 R2C C6 C7 SING N N 12 R2C C7 O9 DOUB N N 13 R2C C7 O8 SING N N 14 R2C O8 HO8 SING N N 15 R2C O10 C11 SING N N 16 R2C C11 H111 SING N N 17 R2C C11 H112 SING N N 18 R2C C11 H113 SING N N 19 R2C N12 C13 SING N N 20 R2C N12 HN12 SING N N 21 R2C C13 C18 SING Y N 22 R2C C13 C14 DOUB Y N 23 R2C C14 C15 SING Y N 24 R2C C14 H14 SING N N 25 R2C C15 C16 DOUB Y N 26 R2C C15 H15 SING N N 27 R2C C16 C17 SING Y N 28 R2C C16 O19 SING N N 29 R2C C17 C18 DOUB Y N 30 R2C C17 H17 SING N N 31 R2C C18 H18 SING N N 32 R2C O19 C20 SING N N 33 R2C C20 C21 DOUB Y N 34 R2C C20 C25 SING Y N 35 R2C C21 C22 SING Y N 36 R2C C21 H21 SING N N 37 R2C C22 C23 DOUB Y N 38 R2C C22 H22 SING N N 39 R2C C23 C24 SING Y N 40 R2C C23 H23 SING N N 41 R2C C24 C25 DOUB Y N 42 R2C C24 H24 SING N N 43 R2C C25 H25 SING N N 44 # 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 R2C SMILES ACDLabs 10.04 "O=C(O)c3cc(OC)ccc3Nc2ccc(Oc1ccccc1)cc2" R2C SMILES_CANONICAL CACTVS 3.341 "COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O" R2C SMILES CACTVS 3.341 "COc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(c1)C(O)=O" R2C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3ccccc3" R2C SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1)C(=O)O)Nc2ccc(cc2)Oc3ccccc3" R2C InChI InChI 1.03 "InChI=1S/C20H17NO4/c1-24-17-11-12-19(18(13-17)20(22)23)21-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23)" R2C InChIKey InChI 1.03 YJRDHMUPONVWTE-UHFFFAOYSA-N # 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 R2C "SYSTEMATIC NAME" ACDLabs 10.04 "5-methoxy-2-[(4-phenoxyphenyl)amino]benzoic acid" R2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-methoxy-2-[(4-phenoxyphenyl)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 R2C "Create component" 2007-05-29 RCSB R2C "Modify descriptor" 2011-06-04 RCSB #