data_80G # _chem_comp.id 80G _chem_comp.name "1-(4-thiophen-2-ylphenyl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 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 189.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 80G _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 3FU6 _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 80G C1 C1 C 0 1 Y N N 25.851 0.564 1.351 0.089 0.143 0.110 C1 80G 1 80G C2 C2 C 0 1 Y N N 25.535 1.084 0.101 -0.664 1.318 0.134 C2 80G 2 80G C3 C3 C 0 1 Y N N 26.466 1.034 -0.929 -2.039 1.250 0.226 C3 80G 3 80G C4 C4 C 0 1 Y N N 27.714 0.462 -0.710 -2.671 0.022 0.295 C4 80G 4 80G C5 C5 C 0 1 Y N N 28.031 -0.058 0.540 -1.931 -1.147 0.272 C5 80G 5 80G C6 C6 C 0 1 Y N N 27.099 -0.008 1.570 -0.555 -1.093 0.180 C6 80G 6 80G C7 C7 C 0 1 Y N N 24.852 0.618 2.455 1.562 0.207 0.006 C7 80G 7 80G C9 C9 C 0 1 Y N N 22.917 1.492 3.953 4.043 -0.131 -0.162 C9 80G 8 80G C10 C10 C 0 1 Y N N 23.483 0.270 4.321 3.651 1.147 -0.156 C10 80G 9 80G C11 C11 C 0 1 Y N N 24.529 -0.215 3.521 2.289 1.341 -0.062 C11 80G 10 80G C12 C12 C 0 1 N N N 28.727 0.407 -1.830 -4.174 -0.044 0.396 C12 80G 11 80G N13 N13 N 0 1 N N N 29.788 1.361 -1.570 -4.753 -0.096 -0.953 N13 80G 12 80G S8 S8 S 0 1 Y N N 23.787 2.042 2.492 2.639 -1.183 -0.042 S8 80G 13 80G H2 H2 H 0 1 N N N 24.565 1.527 -0.070 -0.172 2.277 0.081 H2 80G 14 80G H3 H3 H 0 1 N N N 26.220 1.439 -1.899 -2.623 2.159 0.245 H3 80G 15 80G H5 H5 H 0 1 N N N 29.001 -0.501 0.711 -2.431 -2.102 0.326 H5 80G 16 80G H6 H6 H 0 1 N N N 27.344 -0.414 2.540 0.021 -2.006 0.157 H6 80G 17 80G H9 H9 H 0 1 N N N 22.110 2.005 4.454 5.067 -0.467 -0.229 H9 80G 18 80G H10 H10 H 0 1 N N N 23.132 -0.278 5.183 4.351 1.968 -0.219 H10 80G 19 80G H11 H11 H 0 1 N N N 25.036 -1.149 3.715 1.839 2.323 -0.046 H11 80G 20 80G H12 H12 H 0 1 N N N 29.152 -0.606 -1.891 -4.462 -0.938 0.950 H12 80G 21 80G H12A H12A H 0 0 N N N 28.235 0.656 -2.782 -4.542 0.840 0.916 H12A 80G 22 80G HN13 HN13 H 0 0 N N N 30.257 1.581 -2.426 -4.378 -0.871 -1.478 HN13 80G 23 80G HN1A HN1A H 0 0 N N N 29.398 2.195 -1.180 -5.760 -0.140 -0.912 HN1A 80G 24 # 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 80G C2 C1 DOUB Y N 1 80G C1 C6 SING Y N 2 80G C1 C7 SING Y N 3 80G C3 C2 SING Y N 4 80G C2 H2 SING N N 5 80G C3 C4 DOUB Y N 6 80G C3 H3 SING N N 7 80G C12 C4 SING N N 8 80G C4 C5 SING Y N 9 80G C5 C6 DOUB Y N 10 80G C5 H5 SING N N 11 80G C6 H6 SING N N 12 80G C7 S8 SING Y N 13 80G C7 C11 DOUB Y N 14 80G S8 C9 SING Y N 15 80G C9 C10 DOUB Y N 16 80G C9 H9 SING N N 17 80G C11 C10 SING Y N 18 80G C10 H10 SING N N 19 80G C11 H11 SING N N 20 80G C12 N13 SING N N 21 80G C12 H12 SING N N 22 80G C12 H12A SING N N 23 80G N13 HN13 SING N N 24 80G N13 HN1A SING N N 25 # 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 80G SMILES ACDLabs 10.04 "s2c(c1ccc(cc1)CN)ccc2" 80G SMILES_CANONICAL CACTVS 3.341 "NCc1ccc(cc1)c2sccc2" 80G SMILES CACTVS 3.341 "NCc1ccc(cc1)c2sccc2" 80G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)c2ccc(cc2)CN" 80G SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(sc1)c2ccc(cc2)CN" 80G InChI InChI 1.03 "InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2" 80G InChIKey InChI 1.03 YKNLMMDEWQZCLJ-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 80G "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-thiophen-2-ylphenyl)methanamine" 80G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-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 80G "Create component" 2009-01-20 RCSB 80G "Modify aromatic_flag" 2011-06-04 RCSB 80G "Modify descriptor" 2011-06-04 RCSB #