data_J7B # _chem_comp.id J7B _chem_comp.name "2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-08 _chem_comp.pdbx_modified_date 2019-04-19 _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 360.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J7B _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 6QMT _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 J7B C1 C1 C 0 1 Y N N -7.475 6.002 2.226 -0.089 0.193 0.031 C1 J7B 1 J7B C2 C2 C 0 1 Y N N -7.370 5.284 3.445 -1.346 -0.409 0.014 C2 J7B 2 J7B C3 C3 C 0 1 Y N N -7.874 3.982 3.582 -2.489 0.376 0.130 C3 J7B 3 J7B C11 C4 C 0 1 Y N N -6.250 11.339 4.946 5.834 -1.107 -0.543 C11 J7B 4 J7B C12 C5 C 0 1 Y N N -5.240 11.945 4.168 5.786 -2.397 -0.048 C12 J7B 5 J7B C13 C6 C 0 1 Y N N -4.674 11.237 3.089 4.597 -2.910 0.439 C13 J7B 6 J7B C14 C7 C 0 1 Y N N -5.110 9.925 2.790 3.455 -2.134 0.435 C14 J7B 7 J7B C15 C8 C 0 1 N N N -7.802 9.442 5.534 4.749 1.082 -1.086 C15 J7B 8 J7B C16 C9 C 0 1 N N N -7.443 8.120 6.164 4.962 2.049 0.051 C16 J7B 9 J7B C19 C10 C 0 1 Y N N -7.828 3.266 4.903 -3.830 -0.258 0.113 C19 J7B 10 J7B C21 C11 C 0 1 Y N N -7.797 1.853 4.958 -4.976 0.527 0.229 C21 J7B 11 J7B C22 C12 C 0 1 Y N N -7.813 1.137 6.169 -6.221 -0.068 0.213 C22 J7B 12 J7B C23 C13 C 0 1 Y N N -7.815 1.860 7.367 -6.333 -1.441 0.083 C23 J7B 13 J7B C24 C14 C 0 1 Y N N -7.837 3.273 7.354 -5.199 -2.224 -0.032 C24 J7B 14 J7B C25 C15 C 0 1 Y N N -7.890 3.981 6.132 -3.949 -1.640 -0.023 C25 J7B 15 J7B C26 C16 C 0 1 N N N -7.733 -0.409 6.147 -7.461 0.779 0.339 C26 J7B 16 J7B C4 C17 C 0 1 Y N N -8.495 3.396 2.465 -2.372 1.759 0.262 C4 J7B 17 J7B C5 C18 C 0 1 Y N N -8.554 4.061 1.217 -1.124 2.352 0.277 C5 J7B 18 J7B C6 C19 C 0 1 Y N N -8.044 5.368 1.097 0.015 1.580 0.163 C6 J7B 19 J7B C7 C20 C 0 1 N N N -6.957 7.422 2.183 1.131 -0.634 -0.085 C7 J7B 20 J7B N8 N1 N 0 1 N N N -6.563 7.995 3.335 2.345 -0.049 -0.069 N8 J7B 21 J7B C9 C21 C 0 1 Y N N -6.122 9.326 3.575 3.500 -0.838 -0.062 C9 J7B 22 J7B C10 C22 C 0 1 Y N N -6.656 10.021 4.679 4.696 -0.324 -0.546 C10 J7B 23 J7B O17 O1 O 0 1 N N N -6.398 7.526 5.992 5.060 1.638 1.183 O17 J7B 24 J7B O18 O2 O 0 1 N N N -8.355 7.606 6.971 5.043 3.366 -0.194 O18 J7B 25 J7B O20 O3 O 0 1 N N N -6.933 8.026 1.120 1.038 -1.841 -0.195 O20 J7B 26 J7B N27 N2 N 0 1 N N N -7.752 -0.992 7.522 -7.911 1.189 -0.998 N27 J7B 27 J7B H1 H1 H 0 1 N N N -6.889 5.753 4.291 -1.432 -1.481 -0.088 H1 J7B 28 J7B H2 H2 H 0 1 N N N -6.713 11.891 5.750 6.763 -0.710 -0.924 H2 J7B 29 J7B H3 H3 H 0 1 N N N -4.903 12.945 4.398 6.678 -3.006 -0.043 H3 J7B 30 J7B H4 H4 H 0 1 N N N -3.904 11.698 2.488 4.563 -3.918 0.825 H4 J7B 31 J7B H5 H5 H 0 1 N N N -4.672 9.383 1.965 2.527 -2.536 0.815 H5 J7B 32 J7B H6 H6 H 0 1 N N N -8.043 10.159 6.333 3.811 1.314 -1.589 H6 J7B 33 J7B H7 H7 H 0 1 N N N -8.683 9.299 4.892 5.573 1.168 -1.794 H7 J7B 34 J7B H8 H8 H 0 1 N N N -7.759 1.300 4.031 -4.889 1.598 0.331 H8 J7B 35 J7B H9 H9 H 0 1 N N N -7.800 1.334 8.310 -7.310 -1.902 0.071 H9 J7B 36 J7B H10 H10 H 0 1 N N N -7.813 3.817 8.287 -5.293 -3.296 -0.132 H10 J7B 37 J7B H11 H11 H 0 1 N N N -7.977 5.057 6.131 -3.065 -2.252 -0.118 H11 J7B 38 J7B H12 H12 H 0 1 N N N -8.593 -0.801 5.584 -8.248 0.202 0.826 H12 J7B 39 J7B H13 H13 H 0 1 N N N -6.800 -0.709 5.647 -7.238 1.664 0.935 H13 J7B 40 J7B H14 H14 H 0 1 N N N -8.937 2.415 2.562 -3.259 2.368 0.351 H14 J7B 41 J7B H15 H15 H 0 1 N N N -8.989 3.568 0.360 -1.039 3.424 0.379 H15 J7B 42 J7B H16 H16 H 0 1 N N N -8.087 5.883 0.149 0.988 2.049 0.176 H16 J7B 43 J7B H17 H17 H 0 1 N N N -6.583 7.399 4.138 2.418 0.918 -0.062 H17 J7B 44 J7B H18 H18 H 0 1 N N N -8.037 6.784 7.326 5.179 3.947 0.567 H18 J7B 45 J7B H19 H19 H 0 1 N N N -7.699 -1.989 7.463 -8.063 0.387 -1.590 H19 J7B 46 J7B H20 H20 H 0 1 N N N -6.970 -0.647 8.041 -8.742 1.759 -0.941 H20 J7B 47 # # 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 J7B C6 C5 DOUB Y N 1 J7B C6 C1 SING Y N 2 J7B O20 C7 DOUB N N 3 J7B C5 C4 SING Y N 4 J7B C7 C1 SING N N 5 J7B C7 N8 SING N N 6 J7B C1 C2 DOUB Y N 7 J7B C4 C3 DOUB Y N 8 J7B C14 C13 DOUB Y N 9 J7B C14 C9 SING Y N 10 J7B C13 C12 SING Y N 11 J7B N8 C9 SING N N 12 J7B C2 C3 SING Y N 13 J7B C9 C10 DOUB Y N 14 J7B C3 C19 SING N N 15 J7B C12 C11 DOUB Y N 16 J7B C10 C11 SING Y N 17 J7B C10 C15 SING N N 18 J7B C19 C21 DOUB Y N 19 J7B C19 C25 SING Y N 20 J7B C21 C22 SING Y N 21 J7B C15 C16 SING N N 22 J7B O17 C16 DOUB N N 23 J7B C25 C24 DOUB Y N 24 J7B C26 C22 SING N N 25 J7B C26 N27 SING N N 26 J7B C16 O18 SING N N 27 J7B C22 C23 DOUB Y N 28 J7B C24 C23 SING Y N 29 J7B C2 H1 SING N N 30 J7B C11 H2 SING N N 31 J7B C12 H3 SING N N 32 J7B C13 H4 SING N N 33 J7B C14 H5 SING N N 34 J7B C15 H6 SING N N 35 J7B C15 H7 SING N N 36 J7B C21 H8 SING N N 37 J7B C23 H9 SING N N 38 J7B C24 H10 SING N N 39 J7B C25 H11 SING N N 40 J7B C26 H12 SING N N 41 J7B C26 H13 SING N N 42 J7B C4 H14 SING N N 43 J7B C5 H15 SING N N 44 J7B C6 H16 SING N N 45 J7B N8 H17 SING N N 46 J7B O18 H18 SING N N 47 J7B N27 H19 SING N N 48 J7B N27 H20 SING N N 49 # # 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 J7B InChI InChI 1.03 "InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)" J7B InChIKey InChI 1.03 VEQODTWEXCBUAZ-UHFFFAOYSA-N J7B SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O" J7B SMILES CACTVS 3.385 "NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O" J7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN" J7B SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3cccc(c3)CN" # _pdbx_chem_comp_identifier.comp_id J7B _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-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]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 J7B "Create component" 2019-02-08 RCSB J7B "Initial release" 2019-04-24 RCSB ##