data_692 # _chem_comp.id 692 _chem_comp.name "N-methyl-1-(2-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 2009-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 692 _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 3FUD _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 692 C14 C14 C 0 1 N N N -4.341 18.751 -24.081 0.971 3.412 0.049 C14 692 1 692 N13 N13 N 0 1 N N N -4.974 19.190 -22.842 0.099 2.300 -0.351 N13 692 2 692 C12 C12 C 0 1 N N N -5.212 18.267 -21.734 -0.485 1.640 0.824 C12 692 3 692 C2 C2 C 0 1 Y N N -4.039 18.272 -20.765 -1.371 0.507 0.375 C2 692 4 692 C3 C3 C 0 1 Y N N -2.749 18.394 -21.298 -2.738 0.679 0.319 C3 692 5 692 C4 C4 C 0 1 Y N N -1.621 18.407 -20.485 -3.553 -0.361 -0.094 C4 692 6 692 C5 C5 C 0 1 Y N N -1.783 18.290 -19.112 -3.003 -1.579 -0.450 C5 692 7 692 C6 C6 C 0 1 Y N N -3.055 18.165 -18.561 -1.637 -1.765 -0.398 C6 692 8 692 C1 C1 C 0 1 Y N N -4.192 18.155 -19.374 -0.809 -0.718 0.011 C1 692 9 692 C7 C7 C 0 1 Y N N -5.504 18.009 -18.668 0.656 -0.908 0.064 C7 692 10 692 C11 C11 C 0 1 Y N N -6.841 18.331 -18.886 1.286 -1.942 0.656 C11 692 11 692 C10 C10 C 0 1 Y N N -7.695 17.952 -17.827 2.662 -1.902 0.574 C10 692 12 692 C9 C9 C 0 1 Y N N -7.132 17.314 -16.717 3.160 -0.847 -0.078 C9 692 13 692 S8 S8 S 0 1 Y N N -5.387 17.211 -17.084 1.847 0.176 -0.643 S8 692 14 692 H14 H14 H 0 1 N N N -5.105 18.641 -24.865 1.390 3.884 -0.840 H14 692 15 692 H14A H14A H 0 0 N N N -3.597 19.497 -24.397 0.391 4.146 0.609 H14A 692 16 692 H12 H12 H 0 1 N N N -6.121 18.577 -21.198 0.313 1.249 1.456 H12 692 17 692 H12A H12A H 0 0 N N N -5.331 17.251 -22.140 -1.075 2.361 1.390 H12A 692 18 692 H3 H3 H 0 1 N N N -2.628 18.480 -22.368 -3.174 1.628 0.596 H3 692 19 692 H4 H4 H 0 1 N N N -0.635 18.506 -20.915 -4.623 -0.220 -0.136 H4 692 20 692 H5 H5 H 0 1 N N N -0.917 18.296 -18.467 -3.645 -2.387 -0.770 H5 692 21 692 H6 H6 H 0 1 N N N -3.165 18.074 -17.490 -1.209 -2.716 -0.677 H6 692 22 692 H11 H11 H 0 1 N N N -7.192 18.824 -19.781 0.755 -2.739 1.155 H11 692 23 692 H10 H10 H 0 1 N N N -8.756 18.150 -17.873 3.292 -2.667 1.006 H10 692 24 692 H9 H9 H 0 1 N N N -7.641 16.961 -15.832 4.211 -0.655 -0.237 H9 692 25 692 H121 H121 H 0 0 N N N -3.843 17.784 -23.916 1.779 3.034 0.675 H121 692 26 692 H13 H13 H 0 1 N N N -4.378 19.904 -22.474 -0.621 2.614 -0.984 H13 692 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 692 C14 N13 SING N N 1 692 C14 H14 SING N N 2 692 C14 H14A SING N N 3 692 N13 C12 SING N N 4 692 C12 C2 SING N N 5 692 C12 H12 SING N N 6 692 C12 H12A SING N N 7 692 C2 C1 SING Y N 8 692 C3 C2 DOUB Y N 9 692 C3 C4 SING Y N 10 692 C3 H3 SING N N 11 692 C4 C5 DOUB Y N 12 692 C4 H4 SING N N 13 692 C5 C6 SING Y N 14 692 C5 H5 SING N N 15 692 C6 H6 SING N N 16 692 C1 C6 DOUB Y N 17 692 C1 C7 SING Y N 18 692 C7 S8 SING Y N 19 692 C11 C7 DOUB Y N 20 692 C11 C10 SING Y N 21 692 C11 H11 SING N N 22 692 C10 C9 DOUB Y N 23 692 C10 H10 SING N N 24 692 C9 H9 SING N N 25 692 S8 C9 SING Y N 26 692 C14 H121 SING N N 27 692 N13 H13 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 692 SMILES ACDLabs 10.04 "s2c(c1c(cccc1)CNC)ccc2" 692 SMILES_CANONICAL CACTVS 3.341 CNCc1ccccc1c2sccc2 692 SMILES CACTVS 3.341 CNCc1ccccc1c2sccc2 692 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNCc1ccccc1c2cccs2 692 SMILES "OpenEye OEToolkits" 1.5.0 CNCc1ccccc1c2cccs2 692 InChI InChI 1.03 "InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3" 692 InChIKey InChI 1.03 MRKJJEJYTBOUTH-UHFFFAOYSA-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 692 "SYSTEMATIC NAME" ACDLabs 10.04 "N-methyl-1-(2-thiophen-2-ylphenyl)methanamine" 692 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-methyl-1-(2-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 692 "Create component" 2009-01-20 RCSB 692 "Modify aromatic_flag" 2011-06-04 RCSB 692 "Modify descriptor" 2011-06-04 RCSB #