data_LNJ # _chem_comp.id LNJ _chem_comp.name "4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-06 _chem_comp.pdbx_modified_date 2019-11-29 _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 296.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LNJ _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 6O5H _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 LNJ C10 C1 C 0 1 Y N N 39.393 -37.220 -2.299 0.043 1.617 0.898 C10 LNJ 1 LNJ C11 C2 C 0 1 Y N N 38.844 -36.262 -3.135 1.310 1.071 0.936 C11 LNJ 2 LNJ C12 C3 C 0 1 N N N 40.194 -39.569 -1.838 -2.045 2.249 -0.327 C12 LNJ 3 LNJ C13 C4 C 0 1 Y N N 41.038 -40.549 -2.685 -3.065 1.172 -0.058 C13 LNJ 4 LNJ C15 C5 C 0 1 Y N N 41.510 -42.647 -3.736 -4.539 -0.533 -0.866 C15 LNJ 5 LNJ C17 C6 C 0 1 Y N N 43.067 -40.852 -3.957 -4.397 -0.079 1.488 C17 LNJ 6 LNJ C18 C7 C 0 1 Y N N 42.234 -40.059 -3.186 -3.463 0.907 1.239 C18 LNJ 7 LNJ C20 C8 C 0 1 N N N 44.038 -44.081 -4.328 -6.368 -2.481 -0.455 C20 LNJ 8 LNJ N01 N1 N 0 1 Y N N 36.961 -35.833 -6.314 3.963 -0.093 0.925 N01 LNJ 9 LNJ C02 C9 C 0 1 Y N N 36.511 -34.814 -7.055 5.140 -0.629 0.834 C02 LNJ 10 LNJ S03 S1 S 0 1 Y N N 37.309 -33.432 -6.495 5.429 -1.130 -0.829 S03 LNJ 11 LNJ C04 C10 C 0 1 Y N N 38.236 -34.176 -5.288 3.835 -0.534 -1.288 C04 LNJ 12 LNJ C05 C11 C 0 1 Y N N 37.887 -35.537 -5.355 3.242 -0.029 -0.193 C05 LNJ 13 LNJ C06 C12 C 0 1 Y N N 38.492 -36.594 -4.433 1.881 0.560 -0.228 C06 LNJ 14 LNJ C07 C13 C 0 1 Y N N 38.688 -37.886 -4.894 1.168 0.602 -1.425 C07 LNJ 15 LNJ C08 C14 C 0 1 Y N N 39.237 -38.845 -4.057 -0.098 1.150 -1.451 C08 LNJ 16 LNJ C09 C15 C 0 1 Y N N 39.589 -38.512 -2.761 -0.662 1.652 -0.292 C09 LNJ 17 LNJ C14 C16 C 0 1 Y N N 40.695 -41.833 -2.967 -3.604 0.455 -1.110 C14 LNJ 18 LNJ C16 C17 C 0 1 Y N N 42.703 -42.156 -4.234 -4.936 -0.804 0.435 C16 LNJ 19 LNJ O19 O1 O 0 1 N N N 43.533 -42.971 -5.012 -5.856 -1.775 0.678 O19 LNJ 20 LNJ N21 N2 N 0 1 N N N 35.533 -34.882 -8.126 6.032 -0.785 1.883 N21 LNJ 21 LNJ H1 H1 H 0 1 N N N 39.668 -36.960 -1.287 -0.400 2.013 1.799 H1 LNJ 22 LNJ H2 H2 H 0 1 N N N 38.690 -35.256 -2.775 1.858 1.041 1.866 H2 LNJ 23 LNJ H3 H3 H 0 1 N N N 40.835 -39.082 -1.089 -2.228 2.685 -1.309 H3 LNJ 24 LNJ H4 H4 H 0 1 N N N 39.389 -40.119 -1.329 -2.126 3.024 0.435 H4 LNJ 25 LNJ H5 H5 H 0 1 N N N 41.214 -43.664 -3.947 -4.960 -1.093 -1.688 H5 LNJ 26 LNJ H6 H6 H 0 1 N N N 43.995 -40.454 -4.339 -4.707 -0.286 2.502 H6 LNJ 27 LNJ H7 H7 H 0 1 N N N 42.521 -39.040 -2.971 -3.043 1.472 2.058 H7 LNJ 28 LNJ H8 H8 H 0 1 N N N 44.677 -44.669 -5.003 -6.855 -1.778 -1.131 H8 LNJ 29 LNJ H9 H9 H 0 1 N N N 44.630 -43.742 -3.465 -5.548 -2.977 -0.974 H9 LNJ 30 LNJ H10 H10 H 0 1 N N N 43.204 -44.706 -3.977 -7.091 -3.226 -0.122 H10 LNJ 31 LNJ H11 H11 H 0 1 N N N 38.940 -33.708 -4.615 3.408 -0.569 -2.280 H11 LNJ 32 LNJ H12 H12 H 0 1 N N N 38.413 -38.146 -5.906 1.605 0.208 -2.330 H12 LNJ 33 LNJ H13 H13 H 0 1 N N N 39.390 -39.852 -4.416 -0.652 1.184 -2.378 H13 LNJ 34 LNJ H14 H14 H 0 1 N N N 39.766 -42.228 -2.583 -3.295 0.667 -2.123 H14 LNJ 35 LNJ H15 H15 H 0 1 N N N 35.388 -33.968 -8.504 6.896 -1.198 1.727 H15 LNJ 36 LNJ H16 H16 H 0 1 N N N 35.868 -35.490 -8.845 5.793 -0.480 2.772 H16 LNJ 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 LNJ N21 C02 SING N N 1 LNJ C02 S03 SING Y N 2 LNJ C02 N01 DOUB Y N 3 LNJ S03 C04 SING Y N 4 LNJ N01 C05 SING Y N 5 LNJ C05 C04 DOUB Y N 6 LNJ C05 C06 SING N N 7 LNJ O19 C20 SING N N 8 LNJ O19 C16 SING N N 9 LNJ C07 C06 DOUB Y N 10 LNJ C07 C08 SING Y N 11 LNJ C06 C11 SING Y N 12 LNJ C16 C17 DOUB Y N 13 LNJ C16 C15 SING Y N 14 LNJ C08 C09 DOUB Y N 15 LNJ C17 C18 SING Y N 16 LNJ C15 C14 DOUB Y N 17 LNJ C18 C13 DOUB Y N 18 LNJ C11 C10 DOUB Y N 19 LNJ C14 C13 SING Y N 20 LNJ C09 C10 SING Y N 21 LNJ C09 C12 SING N N 22 LNJ C13 C12 SING N N 23 LNJ C10 H1 SING N N 24 LNJ C11 H2 SING N N 25 LNJ C12 H3 SING N N 26 LNJ C12 H4 SING N N 27 LNJ C15 H5 SING N N 28 LNJ C17 H6 SING N N 29 LNJ C18 H7 SING N N 30 LNJ C20 H8 SING N N 31 LNJ C20 H9 SING N N 32 LNJ C20 H10 SING N N 33 LNJ C04 H11 SING N N 34 LNJ C07 H12 SING N N 35 LNJ C08 H13 SING N N 36 LNJ C14 H14 SING N N 37 LNJ N21 H15 SING N N 38 LNJ N21 H16 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 LNJ SMILES ACDLabs 12.01 "c2cc(c1nc(sc1)N)ccc2Cc3ccc(cc3)OC" LNJ InChI InChI 1.03 "InChI=1S/C17H16N2OS/c1-20-15-8-4-13(5-9-15)10-12-2-6-14(7-3-12)16-11-21-17(18)19-16/h2-9,11H,10H2,1H3,(H2,18,19)" LNJ InChIKey InChI 1.03 GGCCOFFVKJCRKJ-UHFFFAOYSA-N LNJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cc2ccc(cc2)c3csc(N)n3)cc1" LNJ SMILES CACTVS 3.385 "COc1ccc(Cc2ccc(cc2)c3csc(N)n3)cc1" LNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Cc2ccc(cc2)c3csc(n3)N" LNJ SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)Cc2ccc(cc2)c3csc(n3)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 LNJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-{4-[(4-methoxyphenyl)methyl]phenyl}-1,3-thiazol-2-amine" LNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[4-[(4-methoxyphenyl)methyl]phenyl]-1,3-thiazol-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LNJ "Create component" 2019-03-06 RCSB LNJ "Initial release" 2019-12-04 RCSB ##