data_49Z # _chem_comp.id 49Z _chem_comp.name "2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 F N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-19 _chem_comp.pdbx_modified_date 2015-05-01 _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 249.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49Z _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 4Y2Y _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 49Z C16 C1 C 0 1 Y N N -17.203 -13.444 68.586 5.337 1.418 0.018 C16 49Z 1 49Z C17 C2 C 0 1 Y N N -17.135 -13.041 69.904 5.918 0.219 -0.349 C17 49Z 2 49Z C14 C3 C 0 1 Y N N -17.726 -12.630 67.608 4.016 1.452 0.425 C14 49Z 3 49Z C13 C4 C 0 1 Y N N -17.598 -11.802 70.279 5.177 -0.947 -0.314 C13 49Z 4 49Z C4 C5 C 0 1 Y N N -16.514 -6.928 61.435 -4.820 1.249 0.103 C4 49Z 5 49Z C5 C6 C 0 1 Y N N -16.242 -7.459 62.705 -3.526 1.462 -0.341 C5 49Z 6 49Z C7 C7 C 0 1 Y N N -18.198 -11.383 67.959 3.276 0.286 0.467 C7 49Z 7 49Z C6 C8 C 0 1 Y N N -18.130 -10.995 69.289 3.853 -0.914 0.089 C6 49Z 8 49Z C3 C9 C 0 1 Y N N -17.685 -6.220 61.424 -5.158 -0.032 0.257 C3 49Z 9 49Z C2 C10 C 0 1 Y N N -17.195 -7.181 63.663 -2.816 0.353 -0.553 C2 49Z 10 49Z C11 C11 C 0 1 N N N -18.302 -5.533 60.295 -6.503 -0.525 0.726 C11 49Z 11 49Z C12 C12 C 0 1 N N N -18.772 -10.472 66.923 1.836 0.323 0.912 C12 49Z 12 49Z C10 C13 C 0 1 N N N -17.221 -7.579 65.086 -1.389 0.315 -1.036 C10 49Z 13 49Z C15 C14 C 0 1 N N N -17.816 -9.324 66.639 0.923 0.300 -0.315 C15 49Z 14 49Z N9 N1 N 0 1 N N N -17.923 -8.842 65.265 -0.480 0.336 0.118 N9 49Z 15 49Z F8 F1 F 0 1 N N N -18.585 -9.782 69.647 3.130 -2.055 0.129 F8 49Z 16 49Z S1 S1 S 0 1 Y N N -18.431 -6.206 62.973 -3.795 -1.057 -0.173 S1 49Z 17 49Z H1 H1 H 0 1 N N N -16.836 -14.423 68.315 5.917 2.329 -0.010 H1 49Z 18 49Z H2 H2 H 0 1 N N N -16.715 -13.704 70.646 6.951 0.193 -0.663 H2 49Z 19 49Z H3 H3 H 0 1 N N N -17.766 -12.963 66.581 3.563 2.390 0.711 H3 49Z 20 49Z H4 H4 H 0 1 N N N -17.548 -11.472 71.306 5.631 -1.885 -0.601 H4 49Z 21 49Z H5 H5 H 0 1 N N N -15.878 -7.062 60.573 -5.502 2.059 0.314 H5 49Z 22 49Z H6 H6 H 0 1 N N N -15.356 -8.040 62.916 -3.123 2.451 -0.503 H6 49Z 23 49Z H7 H7 H 0 1 N N N -19.240 -5.061 60.621 -7.155 -0.674 -0.134 H7 49Z 24 49Z H8 H8 H 0 1 N N N -17.616 -4.761 59.916 -6.378 -1.470 1.255 H8 49Z 25 49Z H9 H9 H 0 1 N N N -18.515 -6.259 59.496 -6.946 0.211 1.396 H9 49Z 26 49Z H10 H10 H 0 1 N N N -19.728 -10.066 67.286 1.627 -0.544 1.537 H10 49Z 27 49Z H11 H11 H 0 1 N N N -18.943 -11.039 65.996 1.656 1.235 1.482 H11 49Z 28 49Z H12 H12 H 0 1 N N N -16.188 -7.688 65.447 -1.224 -0.596 -1.612 H12 49Z 29 49Z H13 H13 H 0 1 N N N -17.732 -6.798 65.668 -1.195 1.183 -1.667 H13 49Z 30 49Z H14 H14 H 0 1 N N N -16.786 -9.669 66.814 1.132 1.168 -0.941 H14 49Z 31 49Z H15 H15 H 0 1 N N N -18.046 -8.494 67.324 1.104 -0.611 -0.886 H15 49Z 32 49Z H16 H16 H 0 1 N N N -18.889 -8.712 65.041 -0.658 1.139 0.703 H16 49Z 33 # 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 49Z C11 C3 SING N N 1 49Z C3 C4 DOUB Y N 2 49Z C3 S1 SING Y N 3 49Z C4 C5 SING Y N 4 49Z C5 C2 DOUB Y N 5 49Z S1 C2 SING Y N 6 49Z C2 C10 SING N N 7 49Z C10 N9 SING N N 8 49Z N9 C15 SING N N 9 49Z C15 C12 SING N N 10 49Z C12 C7 SING N N 11 49Z C14 C7 DOUB Y N 12 49Z C14 C16 SING Y N 13 49Z C7 C6 SING Y N 14 49Z C16 C17 DOUB Y N 15 49Z C6 F8 SING N N 16 49Z C6 C13 DOUB Y N 17 49Z C17 C13 SING Y N 18 49Z C16 H1 SING N N 19 49Z C17 H2 SING N N 20 49Z C14 H3 SING N N 21 49Z C13 H4 SING N N 22 49Z C4 H5 SING N N 23 49Z C5 H6 SING N N 24 49Z C11 H7 SING N N 25 49Z C11 H8 SING N N 26 49Z C11 H9 SING N N 27 49Z C12 H10 SING N N 28 49Z C12 H11 SING N N 29 49Z C10 H12 SING N N 30 49Z C10 H13 SING N N 31 49Z C15 H14 SING N N 32 49Z C15 H15 SING N N 33 49Z N9 H16 SING N N 34 # 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 49Z SMILES ACDLabs 12.01 "Fc1ccccc1CCNCc2sc(cc2)C" 49Z InChI InChI 1.03 "InChI=1S/C14H16FNS/c1-11-6-7-13(17-11)10-16-9-8-12-4-2-3-5-14(12)15/h2-7,16H,8-10H2,1H3" 49Z InChIKey InChI 1.03 NZNHJQFNTSWMCR-UHFFFAOYSA-N 49Z SMILES_CANONICAL CACTVS 3.385 "Cc1sc(CNCCc2ccccc2F)cc1" 49Z SMILES CACTVS 3.385 "Cc1sc(CNCCc2ccccc2F)cc1" 49Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(s1)CNCCc2ccccc2F" 49Z SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(s1)CNCCc2ccccc2F" # 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 49Z "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine" 49Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49Z "Create component" 2015-02-19 RCSB 49Z "Initial release" 2015-05-06 RCSB #