data_60L # _chem_comp.id 60L _chem_comp.name "~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-10 _chem_comp.pdbx_modified_date 2017-12-22 _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 203.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 60L _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 5HEF _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 60L S8 S1 S 0 1 Y N N 18.029 -11.424 5.707 -2.214 -1.531 0.189 S8 60L 1 60L C14 C1 C 0 1 N N N 21.019 -5.973 1.132 4.797 -1.855 -0.396 C14 60L 2 60L N13 N1 N 0 1 N N N 20.892 -7.429 1.465 3.645 -0.973 -0.626 N13 60L 3 60L C12 C2 C 0 1 N N N 19.555 -7.718 1.891 3.101 -0.475 0.644 C12 60L 4 60L C2 C3 C 0 1 Y N N 19.099 -9.132 1.842 1.924 0.424 0.368 C2 60L 5 60L C3 C4 C 0 1 Y N N 19.040 -9.753 0.635 2.121 1.781 0.180 C3 60L 6 60L C4 C5 C 0 1 Y N N 18.619 -11.085 0.558 1.046 2.614 -0.074 C4 60L 7 60L C5 C6 C 0 1 Y N N 18.266 -11.759 1.708 -0.231 2.095 -0.143 C5 60L 8 60L C6 C7 C 0 1 Y N N 18.314 -11.157 2.907 -0.437 0.728 0.045 C6 60L 9 60L C1 C8 C 0 1 Y N N 18.741 -9.814 2.990 0.653 -0.108 0.297 C1 60L 10 60L C7 C9 C 0 1 Y N N 17.900 -11.951 4.156 -1.802 0.166 -0.026 C7 60L 11 60L C11 C10 C 0 1 Y N N 17.343 -13.261 4.157 -2.924 0.873 -0.266 C11 60L 12 60L C10 C11 C 0 1 Y N N 17.071 -13.713 5.592 -4.084 0.127 -0.285 C10 60L 13 60L C9 C12 C 0 1 Y N N 17.466 -12.660 6.525 -3.919 -1.181 -0.063 C9 60L 14 60L H1 H1 H 0 1 N N N 22.048 -5.759 0.806 5.578 -1.304 0.127 H1 60L 15 60L H2 H2 H 0 1 N N N 20.318 -5.720 0.323 4.487 -2.707 0.210 H2 60L 16 60L H3 H3 H 0 1 N N N 20.784 -5.371 2.023 5.181 -2.210 -1.352 H3 60L 17 60L H4 H4 H 0 1 N N N 21.107 -7.974 0.655 3.892 -0.210 -1.238 H4 60L 18 60L H6 H6 H 0 1 N N N 19.463 -7.380 2.934 2.779 -1.317 1.256 H6 60L 19 60L H7 H7 H 0 1 N N N 18.875 -7.132 1.255 3.871 0.086 1.174 H7 60L 20 60L H8 H8 H 0 1 N N N 19.317 -9.220 -0.262 3.118 2.192 0.232 H8 60L 21 60L H9 H9 H 0 1 N N N 18.571 -11.584 -0.399 1.206 3.672 -0.219 H9 60L 22 60L H10 H10 H 0 1 N N N 17.946 -12.788 1.643 -1.070 2.746 -0.341 H10 60L 23 60L H11 H11 H 0 1 N N N 18.788 -9.320 3.949 0.501 -1.167 0.440 H11 60L 24 60L H12 H12 H 0 1 N N N 17.142 -13.849 3.274 -2.915 1.941 -0.430 H12 60L 25 60L H13 H13 H 0 1 N N N 16.650 -14.667 5.874 -5.054 0.567 -0.466 H13 60L 26 60L H14 H14 H 0 1 N N N 17.387 -12.715 7.601 -4.714 -1.912 -0.043 H14 60L 27 # 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 60L C4 C3 DOUB Y N 1 60L C4 C5 SING Y N 2 60L C3 C2 SING Y N 3 60L C14 N13 SING N N 4 60L N13 C12 SING N N 5 60L C5 C6 DOUB Y N 6 60L C2 C12 SING N N 7 60L C2 C1 DOUB Y N 8 60L C6 C1 SING Y N 9 60L C6 C7 SING N N 10 60L C7 C11 DOUB Y N 11 60L C7 S8 SING Y N 12 60L C11 C10 SING Y N 13 60L C10 C9 DOUB Y N 14 60L S8 C9 SING Y N 15 60L C14 H1 SING N N 16 60L C14 H2 SING N N 17 60L C14 H3 SING N N 18 60L N13 H4 SING N N 19 60L C12 H6 SING N N 20 60L C12 H7 SING N N 21 60L C3 H8 SING N N 22 60L C4 H9 SING N N 23 60L C5 H10 SING N N 24 60L C1 H11 SING N N 25 60L C11 H12 SING N N 26 60L C10 H13 SING N N 27 60L C9 H14 SING N N 28 # 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 60L InChI InChI 1.03 "InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3" 60L InChIKey InChI 1.03 BIULJOFRQMLCQK-UHFFFAOYSA-N 60L SMILES_CANONICAL CACTVS 3.385 "CNCc1cccc(c1)c2sccc2" 60L SMILES CACTVS 3.385 "CNCc1cccc(c1)c2sccc2" 60L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNCc1cccc(c1)c2cccs2" 60L SMILES "OpenEye OEToolkits" 2.0.4 "CNCc1cccc(c1)c2cccs2" # 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 60L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 60L "Create component" 2016-01-10 RCSB 60L "Initial release" 2017-12-27 RCSB #