data_J6T # _chem_comp.id J6T _chem_comp.name "2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 N O4" _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 377.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6T _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 6QMR _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 J6T C1 C1 C 0 1 Y N N 5.869 3.266 7.658 -1.656 -0.582 -2.047 C1 J6T 1 J6T C2 C2 C 0 1 Y N N 4.875 4.271 7.737 -1.536 0.310 -0.983 C2 J6T 2 J6T C3 C3 C 0 1 Y N N 3.686 4.004 8.435 -0.298 0.883 -0.698 C3 J6T 3 J6T C11 C4 C 0 1 Y N N -0.213 2.892 11.553 4.603 1.955 -0.357 C11 J6T 4 J6T C12 C5 C 0 1 Y N N -1.394 3.194 12.270 5.858 2.378 0.036 C12 J6T 5 J6T C13 C6 C 0 1 Y N N -1.502 4.408 12.963 6.598 1.620 0.924 C13 J6T 6 J6T C14 C7 C 0 1 Y N N -0.447 5.344 12.924 6.084 0.437 1.422 C14 J6T 7 J6T C15 C8 C 0 1 Y N N 0.724 5.078 12.179 4.829 0.010 1.033 C15 J6T 8 J6T C16 C9 C 0 1 N N N 1.878 6.113 12.206 4.269 -1.280 1.576 C16 J6T 9 J6T C17 C10 C 0 1 N N N 2.272 6.688 10.849 4.556 -2.399 0.608 C17 J6T 10 J6T C20 C11 C 0 1 Y N N 5.699 5.694 5.854 -3.959 0.076 -0.442 C20 J6T 11 J6T C21 C12 C 0 1 Y N N 5.935 6.949 5.271 -5.057 0.390 0.333 C21 J6T 12 J6T C22 C13 C 0 1 Y N N 5.584 8.123 5.969 -4.930 1.271 1.391 C22 J6T 13 J6T C23 C14 C 0 1 Y N N 4.954 8.063 7.224 -3.704 1.842 1.679 C23 J6T 14 J6T C24 C15 C 0 1 Y N N 4.710 6.792 7.768 -2.599 1.535 0.911 C24 J6T 15 J6T C25 C16 C 0 1 N N S 6.600 6.988 3.875 -6.396 -0.229 0.025 C25 J6T 16 J6T C27 C17 C 0 1 N N N 5.471 7.105 2.800 -6.649 -1.398 0.979 C27 J6T 17 J6T C4 C18 C 0 1 Y N N 3.488 2.761 9.071 0.801 0.565 -1.469 C4 J6T 18 J6T C5 C19 C 0 1 Y N N 4.478 1.761 8.965 0.675 -0.321 -2.525 C5 J6T 19 J6T C6 C20 C 0 1 Y N N 5.677 2.005 8.262 -0.551 -0.893 -2.812 C6 J6T 20 J6T C7 C21 C 0 1 Y N N 5.095 5.607 7.111 -2.721 0.649 -0.157 C7 J6T 21 J6T C8 C22 C 0 1 N N N 2.169 2.489 9.805 2.140 1.184 -1.162 C8 J6T 22 J6T O9 O1 O 0 1 N N N 2.035 3.541 10.783 2.848 0.354 -0.238 O9 J6T 23 J6T C10 C23 C 0 1 Y N N 0.851 3.820 11.499 4.083 0.772 0.146 C10 J6T 24 J6T O18 O2 O 0 1 N N N 1.518 6.363 9.782 5.153 -2.172 -0.417 O18 J6T 25 J6T O19 O3 O 0 1 N N N 3.234 7.447 10.729 4.147 -3.647 0.885 O19 J6T 26 J6T N26 N1 N 0 1 N N N 7.640 8.053 3.711 -7.451 0.779 0.195 N26 J6T 27 J6T O28 O4 O 0 1 N N N 5.114 8.502 2.656 -7.864 -2.057 0.614 O28 J6T 28 J6T H1 H1 H 0 1 N N N 6.788 3.467 7.128 -2.612 -1.032 -2.269 H1 J6T 29 J6T H2 H2 H 0 1 N N N 2.915 4.759 8.485 -0.199 1.575 0.125 H2 J6T 30 J6T H3 H3 H 0 1 N N N -0.124 1.944 11.043 4.025 2.548 -1.050 H3 J6T 31 J6T H4 H4 H 0 1 N N N -2.213 2.490 12.284 6.262 3.302 -0.352 H4 J6T 32 J6T H5 H5 H 0 1 N N N -2.396 4.627 13.528 7.580 1.952 1.229 H5 J6T 33 J6T H6 H6 H 0 1 N N N -0.535 6.272 13.469 6.664 -0.154 2.116 H6 J6T 34 J6T H7 H7 H 0 1 N N N 2.763 5.623 12.637 4.735 -1.502 2.536 H7 J6T 35 J6T H8 H8 H 0 1 N N N 1.570 6.948 12.852 3.192 -1.181 1.709 H8 J6T 36 J6T H9 H9 H 0 1 N N N 5.985 4.794 5.330 -4.058 -0.615 -1.266 H9 J6T 37 J6T H10 H10 H 0 1 N N N 5.803 9.086 5.531 -5.792 1.514 1.995 H10 J6T 38 J6T H11 H11 H 0 1 N N N 4.668 8.962 7.750 -3.610 2.530 2.507 H11 J6T 39 J6T H12 H12 H 0 1 N N N 4.210 6.720 8.723 -1.642 1.982 1.136 H12 J6T 40 J6T H13 H13 H 0 1 N N N 7.090 6.015 3.722 -6.402 -0.591 -1.003 H13 J6T 41 J6T H14 H14 H 0 1 N N N 4.591 6.529 3.122 -5.821 -2.103 0.918 H14 J6T 42 J6T H15 H15 H 0 1 N N N 5.833 6.714 1.838 -6.732 -1.023 2.000 H15 J6T 43 J6T H16 H16 H 0 1 N N N 4.316 0.798 9.427 1.538 -0.567 -3.126 H16 J6T 44 J6T H17 H17 H 0 1 N N N 6.435 1.239 8.187 -0.643 -1.584 -3.637 H17 J6T 45 J6T H18 H18 H 0 1 N N N 1.326 2.514 9.099 2.717 1.276 -2.082 H18 J6T 46 J6T H19 H19 H 0 1 N N N 2.203 1.508 10.301 1.993 2.171 -0.725 H19 J6T 47 J6T H20 H20 H 0 1 N N N 3.313 7.718 9.822 4.354 -4.331 0.234 H20 J6T 48 J6T H21 H21 H 0 1 N N N 8.342 7.945 4.415 -7.467 1.131 1.140 H21 J6T 49 J6T H22 H22 H 0 1 N N N 8.059 7.973 2.807 -7.343 1.531 -0.469 H22 J6T 50 J6T H24 H24 H 0 1 N N N 4.428 8.588 2.005 -8.087 -2.810 1.178 H24 J6T 51 # # 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 J6T O28 C27 SING N N 1 J6T C27 C25 SING N N 2 J6T N26 C25 SING N N 3 J6T C25 C21 SING N N 4 J6T C21 C20 DOUB Y N 5 J6T C21 C22 SING Y N 6 J6T C20 C7 SING Y N 7 J6T C22 C23 DOUB Y N 8 J6T C7 C2 SING N N 9 J6T C7 C24 DOUB Y N 10 J6T C23 C24 SING Y N 11 J6T C1 C2 DOUB Y N 12 J6T C1 C6 SING Y N 13 J6T C2 C3 SING Y N 14 J6T C6 C5 DOUB Y N 15 J6T C3 C4 DOUB Y N 16 J6T C5 C4 SING Y N 17 J6T C4 C8 SING N N 18 J6T O18 C17 DOUB N N 19 J6T C8 O9 SING N N 20 J6T O19 C17 SING N N 21 J6T O9 C10 SING N N 22 J6T C17 C16 SING N N 23 J6T C10 C11 DOUB Y N 24 J6T C10 C15 SING Y N 25 J6T C11 C12 SING Y N 26 J6T C15 C16 SING N N 27 J6T C15 C14 DOUB Y N 28 J6T C12 C13 DOUB Y N 29 J6T C14 C13 SING Y N 30 J6T C1 H1 SING N N 31 J6T C3 H2 SING N N 32 J6T C11 H3 SING N N 33 J6T C12 H4 SING N N 34 J6T C13 H5 SING N N 35 J6T C14 H6 SING N N 36 J6T C16 H7 SING N N 37 J6T C16 H8 SING N N 38 J6T C20 H9 SING N N 39 J6T C22 H10 SING N N 40 J6T C23 H11 SING N N 41 J6T C24 H12 SING N N 42 J6T C25 H13 SING N N 43 J6T C27 H14 SING N N 44 J6T C27 H15 SING N N 45 J6T C5 H16 SING N N 46 J6T C6 H17 SING N N 47 J6T C8 H18 SING N N 48 J6T C8 H19 SING N N 49 J6T O19 H20 SING N N 50 J6T N26 H21 SING N N 51 J6T N26 H22 SING N N 52 J6T O28 H24 SING N N 53 # # 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 J6T InChI InChI 1.03 "InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1" J6T InChIKey InChI 1.03 XHLXBWRISOPXQB-OAQYLSRUSA-N J6T SMILES_CANONICAL CACTVS 3.385 "N[C@H](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2" J6T SMILES CACTVS 3.385 "N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2" J6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)[C@@H](CO)N" J6T SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)C(CO)N" # _pdbx_chem_comp_identifier.comp_id J6T _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-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]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 J6T "Create component" 2019-02-08 RCSB J6T "Initial release" 2019-04-24 RCSB ##