data_SW2 # _chem_comp.id SW2 _chem_comp.name "1-[3-(1H-pyrrol-1-yl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-08 _chem_comp.pdbx_modified_date 2011-08-19 _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 172.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SW2 _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 3RXO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 SW2 C1 C1 C 0 1 N N N -1.703 -13.482 18.301 -3.155 1.041 -0.507 C1 SW2 1 SW2 N1 N1 N 0 1 N N N -3.030 -13.488 18.888 -3.622 1.547 0.791 N1 SW2 2 SW2 C2 C2 C 0 1 Y N N -1.684 -14.198 16.964 -2.035 0.056 -0.288 C2 SW2 3 SW2 N2 N2 N 0 1 Y N N -2.961 -17.311 15.381 1.634 0.033 -0.008 N2 SW2 4 SW2 C3 C3 C 0 1 Y N N -1.016 -13.622 15.896 -2.319 -1.287 -0.127 C3 SW2 5 SW2 C4 C4 C 0 1 Y N N -0.995 -14.271 14.675 -1.294 -2.194 0.074 C4 SW2 6 SW2 C5 C5 C 0 1 Y N N -1.642 -15.493 14.519 0.016 -1.760 0.113 C5 SW2 7 SW2 C6 C6 C 0 1 Y N N -2.326 -16.128 15.564 0.304 -0.411 -0.048 C6 SW2 8 SW2 C7 C7 C 0 1 Y N N -2.598 -18.222 14.473 2.731 -0.756 0.183 C7 SW2 9 SW2 C8 C8 C 0 1 Y N N -3.516 -19.251 14.599 3.826 0.031 0.159 C8 SW2 10 SW2 C9 C9 C 0 1 Y N N -4.416 -18.895 15.590 3.390 1.354 -0.055 C9 SW2 11 SW2 C10 C10 C 0 1 Y N N -4.051 -17.657 16.069 2.046 1.326 -0.158 C10 SW2 12 SW2 C11 C11 C 0 1 Y N N -2.323 -15.429 16.787 -0.726 0.496 -0.254 C11 SW2 13 SW2 H1 H1 H 0 1 N N N -1.387 -12.439 18.149 -3.978 0.547 -1.022 H1 SW2 14 SW2 H1A H1A H 0 1 N N N -1.010 -13.992 18.986 -2.794 1.873 -1.112 H1A SW2 15 SW2 HN1 HN1 H 0 1 N N N -3.009 -13.010 19.766 -2.862 1.953 1.316 HN1 SW2 16 SW2 HN1A HN1A H 0 0 N N N -3.669 -13.026 18.272 -4.373 2.210 0.671 HN1A SW2 17 SW2 H3 H3 H 0 1 N N N -0.515 -12.673 16.016 -3.343 -1.629 -0.158 H3 SW2 18 SW2 H4 H4 H 0 1 N N N -0.474 -13.828 13.839 -1.519 -3.243 0.200 H4 SW2 19 SW2 H5 H5 H 0 1 N N N -1.616 -15.972 13.552 0.816 -2.468 0.271 H5 SW2 20 SW2 H7 H7 H 0 1 N N N -1.766 -18.167 13.787 2.724 -1.826 0.329 H7 SW2 21 SW2 H8 H8 H 0 1 N N N -3.528 -20.167 14.027 4.849 -0.293 0.281 H8 SW2 22 SW2 H9 H9 H 0 1 N N N -5.256 -19.485 15.927 4.018 2.230 -0.126 H9 SW2 23 SW2 H10 H10 H 0 1 N N N -4.544 -17.085 16.841 1.406 2.179 -0.329 H10 SW2 24 SW2 H11 H11 H 0 1 N N N -2.840 -15.865 17.629 -0.504 1.545 -0.384 H11 SW2 25 # 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 SW2 C1 N1 SING N N 1 SW2 C1 C2 SING N N 2 SW2 C2 C3 DOUB Y N 3 SW2 C2 C11 SING Y N 4 SW2 N2 C6 SING N N 5 SW2 N2 C7 SING Y N 6 SW2 N2 C10 SING Y N 7 SW2 C3 C4 SING Y N 8 SW2 C4 C5 DOUB Y N 9 SW2 C5 C6 SING Y N 10 SW2 C6 C11 DOUB Y N 11 SW2 C7 C8 DOUB Y N 12 SW2 C8 C9 SING Y N 13 SW2 C9 C10 DOUB Y N 14 SW2 C1 H1 SING N N 15 SW2 C1 H1A SING N N 16 SW2 N1 HN1 SING N N 17 SW2 N1 HN1A SING N N 18 SW2 C3 H3 SING N N 19 SW2 C4 H4 SING N N 20 SW2 C5 H5 SING N N 21 SW2 C7 H7 SING N N 22 SW2 C8 H8 SING N N 23 SW2 C9 H9 SING N N 24 SW2 C10 H10 SING N N 25 SW2 C11 H11 SING N N 26 # 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 SW2 SMILES ACDLabs 12.01 "c1ccc(cc1CN)n2cccc2" SW2 InChI InChI 1.03 "InChI=1S/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2" SW2 InChIKey InChI 1.03 XLBYUDUEHVKUKQ-UHFFFAOYSA-N SW2 SMILES_CANONICAL CACTVS 3.370 "NCc1cccc(c1)n2cccc2" SW2 SMILES CACTVS 3.370 "NCc1cccc(c1)n2cccc2" SW2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccn(c1)c2cccc(c2)CN" SW2 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccn(c1)c2cccc(c2)CN" # 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 SW2 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-(1H-pyrrol-1-yl)phenyl]methanamine" SW2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3-pyrrol-1-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 SW2 "Create component" 2011-06-08 PDBJ #