data_F63 # _chem_comp.id F63 _chem_comp.name "N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-29 _chem_comp.pdbx_modified_date 2011-10-14 _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 204.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F63 _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 3PB5 _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 F63 O1 O1 O 0 1 N N N -1.830 0.683 10.958 -1.277 1.549 0.226 O1 F63 1 F63 N2 N2 N 0 1 Y N N -0.151 3.589 9.580 -4.165 -0.574 0.375 N2 F63 2 F63 C3 C3 C 0 1 Y N N -0.420 2.452 10.269 -3.397 0.491 0.490 C3 F63 3 F63 C4 C4 C 0 1 Y N N -1.703 1.919 10.381 -2.065 0.449 0.105 C4 F63 4 F63 C5 C5 C 0 1 Y N N -2.756 2.560 9.730 -1.547 -0.737 -0.407 C5 F63 5 F63 C6 C6 C 0 1 Y N N -2.510 3.761 9.062 -2.389 -1.832 -0.512 C6 F63 6 F63 C7 C7 C 0 1 Y N N -1.206 4.241 9.028 -3.706 -1.712 -0.107 C7 F63 7 F63 C8 C8 C 0 1 Y N N -2.976 0.008 10.883 0.057 1.404 0.018 C8 F63 8 F63 O9 O9 O 0 1 Y N N -4.040 0.553 11.547 0.699 0.242 -0.186 O9 F63 9 F63 C10 C10 C 0 1 Y N N -5.110 -0.264 11.288 2.013 0.479 -0.354 C10 F63 10 F63 C11 C11 C 0 1 Y N N -4.711 -1.359 10.545 2.223 1.804 -0.258 C11 F63 11 F63 C12 C12 C 0 1 Y N N -3.327 -1.185 10.287 0.965 2.404 -0.023 C12 F63 12 F63 C13 C13 C 0 1 N N N -6.366 0.094 12.000 3.070 -0.564 -0.608 C13 F63 13 F63 N14 N14 N 0 1 N N N -7.301 0.743 11.084 3.612 -1.033 0.675 N14 F63 14 F63 C15 C15 C 0 1 N N N -7.762 -0.205 10.067 4.648 -2.054 0.467 C15 F63 15 F63 H3 H3 H 0 1 N N N 0.397 1.937 10.753 -3.809 1.406 0.889 H3 F63 16 F63 H5 H5 H 0 1 N N N -3.748 2.133 9.742 -0.515 -0.802 -0.717 H5 F63 17 F63 H6 H6 H 0 1 N N N -3.312 4.303 8.584 -2.022 -2.769 -0.905 H6 F63 18 F63 H7 H7 H 0 1 N N N -1.022 5.184 8.535 -4.367 -2.563 -0.185 H7 F63 19 F63 H11 H11 H 0 1 N N N -5.330 -2.184 10.224 3.172 2.312 -0.347 H11 F63 20 F63 H12 H12 H 0 1 N N N -2.680 -1.851 9.736 0.767 3.459 0.101 H12 F63 21 F63 H13 H13 H 0 1 N N N -6.828 -0.821 12.400 2.631 -1.403 -1.146 H13 F63 22 F63 H13A H13A H 0 0 N N N -6.130 0.783 12.824 3.873 -0.130 -1.204 H13A F63 23 F63 HN14 HN14 H 0 0 N N N -8.089 1.077 11.602 3.967 -0.263 1.221 HN14 F63 24 F63 H15 H15 H 0 1 N N N -8.464 0.299 9.387 4.220 -2.904 -0.064 H15 F63 25 F63 H15A H15A H 0 0 N N N -6.899 -0.576 9.494 5.462 -1.630 -0.122 H15A F63 26 F63 H15B H15B H 0 0 N N N -8.269 -1.050 10.556 5.032 -2.384 1.432 H15B F63 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 F63 C4 O1 SING N N 1 F63 C8 O1 SING N N 2 F63 C7 N2 DOUB Y N 3 F63 N2 C3 SING Y N 4 F63 C3 C4 DOUB Y N 5 F63 C3 H3 SING N N 6 F63 C5 C4 SING Y N 7 F63 C6 C5 DOUB Y N 8 F63 C5 H5 SING N N 9 F63 C7 C6 SING Y N 10 F63 C6 H6 SING N N 11 F63 C7 H7 SING N N 12 F63 C12 C8 DOUB Y N 13 F63 C8 O9 SING Y N 14 F63 C10 O9 SING Y N 15 F63 C11 C10 DOUB Y N 16 F63 C10 C13 SING N N 17 F63 C12 C11 SING Y N 18 F63 C11 H11 SING N N 19 F63 C12 H12 SING N N 20 F63 N14 C13 SING N N 21 F63 C13 H13 SING N N 22 F63 C13 H13A SING N N 23 F63 C15 N14 SING N N 24 F63 N14 HN14 SING N N 25 F63 C15 H15 SING N N 26 F63 C15 H15A SING N N 27 F63 C15 H15B 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 F63 SMILES ACDLabs 12.01 "n2cc(Oc1oc(cc1)CNC)ccc2" F63 SMILES_CANONICAL CACTVS 3.370 "CNCc1oc(Oc2cccnc2)cc1" F63 SMILES CACTVS 3.370 "CNCc1oc(Oc2cccnc2)cc1" F63 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNCc1ccc(o1)Oc2cccnc2" F63 SMILES "OpenEye OEToolkits" 1.7.0 "CNCc1ccc(o1)Oc2cccnc2" F63 InChI InChI 1.03 "InChI=1S/C11H12N2O2/c1-12-7-10-4-5-11(15-10)14-9-3-2-6-13-8-9/h2-6,8,12H,7H2,1H3" F63 InChIKey InChI 1.03 MUKCVLFJCGZPKF-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 F63 "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine" F63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-methyl-1-(5-pyridin-3-yloxyfuran-2-yl)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 F63 "Create component" 2010-10-29 RCSB F63 "Modify aromatic_flag" 2011-06-04 RCSB F63 "Modify descriptor" 2011-06-04 RCSB #