data_F2M # _chem_comp.id F2M _chem_comp.name "(~{E})-~{N}-(furan-2-ylmethyl)-~{N}-methyl-prop-1-en-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms F2MPA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 151.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F2M _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 5MRL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 F2M CAC C1 C 0 1 N N N 54.417 151.368 22.220 3.875 -1.451 0.322 CAC F2M 1 F2M CAD C2 C 0 1 N N N 54.105 151.569 23.525 2.925 -0.283 0.395 CAD F2M 2 F2M CAE C3 C 0 1 N N N 53.683 152.935 23.942 1.853 -0.255 -0.374 CAE F2M 3 F2M NAL N1 N 0 1 N N N 53.310 153.283 25.160 0.978 0.822 -0.307 NAL F2M 4 F2M CAB C4 C 0 1 N N N 53.331 152.402 26.164 1.245 1.926 0.617 CAB F2M 5 F2M CAI C5 C 0 1 N N N 52.994 154.683 25.363 -0.212 0.852 -1.161 CAI F2M 6 F2M CAK C6 C 0 1 Y N N 52.297 155.000 26.704 -1.363 0.197 -0.443 CAK F2M 7 F2M OAJ O1 O 0 1 Y N N 51.571 154.198 27.401 -1.678 -1.108 -0.491 OAJ F2M 8 F2M CAG C7 C 0 1 Y N N 51.131 154.979 28.583 -2.761 -1.336 0.271 CAG F2M 9 F2M CAF C8 C 0 1 Y N N 51.655 156.191 28.441 -3.150 -0.169 0.816 CAF F2M 10 F2M CAH C9 C 0 1 Y N N 52.362 156.197 27.298 -2.246 0.817 0.360 CAH F2M 11 F2M H1 H1 H 0 1 N N N 54.707 150.318 22.069 4.694 -1.298 1.025 H1 F2M 12 F2M H2 H2 H 0 1 N N N 53.543 151.600 21.594 3.343 -2.368 0.578 H2 F2M 13 F2M H3 H3 H 0 1 N N N 55.254 152.024 21.938 4.274 -1.533 -0.689 H3 F2M 14 F2M H4 H4 H 0 1 N N N 54.161 150.762 24.241 3.122 0.531 1.076 H4 F2M 15 F2M H5 H5 H 0 1 N N N 53.682 153.705 23.185 1.656 -1.070 -1.056 H5 F2M 16 F2M H6 H6 H 0 1 N N N 52.985 152.889 27.088 1.849 2.682 0.115 H6 F2M 17 F2M H7 H7 H 0 1 N N N 52.668 151.558 25.925 0.302 2.368 0.937 H7 F2M 18 F2M H8 H8 H 0 1 N N N 54.357 152.033 26.306 1.784 1.550 1.487 H8 F2M 19 F2M H9 H9 H 0 1 N N N 53.932 155.256 25.321 -0.469 1.887 -1.390 H9 F2M 20 F2M H10 H10 H 0 1 N N N 52.330 155.006 24.547 -0.009 0.315 -2.088 H10 F2M 21 F2M H11 H11 H 0 1 N N N 50.510 154.632 29.395 -3.238 -2.293 0.419 H11 F2M 22 F2M H12 H12 H 0 1 N N N 51.535 157.021 29.121 -3.990 -0.017 1.477 H12 F2M 23 F2M H13 H13 H 0 1 N N N 52.905 157.047 26.914 -2.262 1.869 0.608 H13 F2M 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 F2M CAC CAD SING N N 1 F2M CAD CAE DOUB N E 2 F2M CAE NAL SING N N 3 F2M NAL CAI SING N N 4 F2M NAL CAB SING N N 5 F2M CAI CAK SING N N 6 F2M CAK CAH DOUB Y N 7 F2M CAK OAJ SING Y N 8 F2M CAH CAF SING Y N 9 F2M OAJ CAG SING Y N 10 F2M CAF CAG DOUB Y N 11 F2M CAC H1 SING N N 12 F2M CAC H2 SING N N 13 F2M CAC H3 SING N N 14 F2M CAD H4 SING N N 15 F2M CAE H5 SING N N 16 F2M CAB H6 SING N N 17 F2M CAB H7 SING N N 18 F2M CAB H8 SING N N 19 F2M CAI H9 SING N N 20 F2M CAI H10 SING N N 21 F2M CAG H11 SING N N 22 F2M CAF H12 SING N N 23 F2M CAH H13 SING N N 24 # # 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 F2M InChI InChI 1.03 "InChI=1S/C9H13NO/c1-3-6-10(2)8-9-5-4-7-11-9/h3-7H,8H2,1-2H3/b6-3+" F2M InChIKey InChI 1.03 DBDADMSUVDNQKI-ZZXKWVIFSA-N F2M SMILES_CANONICAL CACTVS 3.385 "C\C=C\N(C)Cc1occc1" F2M SMILES CACTVS 3.385 "CC=CN(C)Cc1occc1" F2M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/N(C)Cc1ccco1" F2M SMILES "OpenEye OEToolkits" 2.0.6 "CC=CN(C)Cc1ccco1" # _pdbx_chem_comp_identifier.comp_id F2M _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(~{E})-~{N}-(furan-2-ylmethyl)-~{N}-methyl-prop-1-en-1-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F2M "Create component" 2017-01-03 EBI F2M "Initial release" 2017-01-11 RCSB F2M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F2M _pdbx_chem_comp_synonyms.name F2MPA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##