data_O3G # _chem_comp.id O3G _chem_comp.name "N-benzyl-1-(4-fluorophenyl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 F N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-06 _chem_comp.pdbx_modified_date 2019-08-16 _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 215.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O3G _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 5QSV _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 O3G N1 N1 N 0 1 N N N -101.964 -14.946 -155.137 0.535 -0.685 -0.002 N1 O3G 1 O3G C4 C1 C 0 1 Y N N -101.006 -14.042 -153.079 -1.892 -0.807 -0.002 C4 O3G 2 O3G C5 C2 C 0 1 N N N -101.625 -13.716 -154.415 -0.612 -1.603 -0.001 C5 O3G 3 O3G C6 C3 C 0 1 N N N -101.754 -14.866 -156.586 1.803 -1.427 -0.001 C6 O3G 4 O3G C7 C4 C 0 1 Y N N -101.704 -16.232 -157.237 2.954 -0.454 -0.003 C7 O3G 5 O3G C8 C5 C 0 1 Y N N -102.779 -17.097 -157.149 3.482 -0.005 1.193 C8 O3G 6 O3G C10 C6 C 0 1 Y N N -101.595 -18.760 -158.405 5.065 1.331 -0.006 C10 O3G 7 O3G C13 C7 C 0 1 Y N N -99.811 -14.739 -153.012 -2.479 -0.445 -1.200 C13 O3G 8 O3G C1 C8 C 0 1 Y N N -99.885 -14.693 -150.661 -4.247 0.643 -0.005 C1 O3G 9 O3G C11 C9 C 0 1 Y N N -100.527 -17.911 -158.506 4.545 0.873 -1.203 C11 O3G 10 O3G C12 C10 C 0 1 Y N N -100.574 -16.657 -157.918 3.486 -0.015 -1.201 C12 O3G 11 O3G C14 C11 C 0 1 Y N N -99.231 -15.057 -151.795 -3.655 0.280 -1.203 C14 O3G 12 O3G C2 C12 C 0 1 Y N N -101.067 -14.023 -150.666 -3.659 0.279 1.195 C2 O3G 13 O3G C3 C13 C 0 1 Y N N -101.625 -13.692 -151.892 -2.482 -0.445 1.195 C3 O3G 14 O3G C9 C14 C 0 1 Y N N -102.722 -18.353 -157.733 4.537 0.887 1.192 C9 O3G 15 O3G F1 F1 F 0 1 N N N -99.331 -15.025 -149.469 -5.397 1.352 -0.006 F1 O3G 16 O3G H1 H1 H 0 1 N N N -102.928 -15.153 -154.970 0.488 -0.047 0.778 H1 O3G 17 O3G H3 H3 H 0 1 N N N -100.910 -13.131 -155.012 -0.575 -2.233 -0.889 H3 O3G 18 O3G H4 H4 H 0 1 N N N -102.539 -13.126 -154.256 -0.575 -2.229 0.891 H4 O3G 19 O3G H5 H5 H 0 1 N N N -100.802 -14.348 -156.777 1.857 -2.052 0.890 H5 O3G 20 O3G H6 H6 H 0 1 N N N -102.580 -14.292 -157.032 1.857 -2.055 -0.890 H6 O3G 21 O3G H7 H7 H 0 1 N N N -103.670 -16.792 -156.621 3.069 -0.352 2.129 H7 O3G 22 O3G H8 H8 H 0 1 N N N -101.552 -19.743 -158.850 5.890 2.028 -0.008 H8 O3G 23 O3G H9 H9 H 0 1 N N N -99.322 -15.040 -153.926 -2.017 -0.728 -2.135 H9 O3G 24 O3G H10 H10 H 0 1 N N N -99.644 -18.219 -159.046 4.957 1.220 -2.139 H10 O3G 25 O3G H11 H11 H 0 1 N N N -99.718 -16.002 -157.991 3.073 -0.365 -2.135 H11 O3G 26 O3G H12 H12 H 0 1 N N N -98.287 -15.579 -151.749 -4.113 0.564 -2.139 H12 O3G 27 O3G H13 H13 H 0 1 N N N -101.558 -13.756 -149.742 -4.119 0.562 2.130 H13 O3G 28 O3G H14 H14 H 0 1 N N N -102.559 -13.151 -151.921 -2.023 -0.729 2.130 H14 O3G 29 O3G H15 H15 H 0 1 N N N -103.571 -19.017 -157.659 4.944 1.245 2.126 H15 O3G 30 # # 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 O3G C11 C10 DOUB Y N 1 O3G C11 C12 SING Y N 2 O3G C10 C9 SING Y N 3 O3G C12 C7 DOUB Y N 4 O3G C9 C8 DOUB Y N 5 O3G C7 C8 SING Y N 6 O3G C7 C6 SING N N 7 O3G C6 N1 SING N N 8 O3G N1 C5 SING N N 9 O3G C5 C4 SING N N 10 O3G C4 C13 DOUB Y N 11 O3G C4 C3 SING Y N 12 O3G C13 C14 SING Y N 13 O3G C3 C2 DOUB Y N 14 O3G C14 C1 DOUB Y N 15 O3G C2 C1 SING Y N 16 O3G C1 F1 SING N N 17 O3G N1 H1 SING N N 18 O3G C5 H3 SING N N 19 O3G C5 H4 SING N N 20 O3G C6 H5 SING N N 21 O3G C6 H6 SING N N 22 O3G C8 H7 SING N N 23 O3G C10 H8 SING N N 24 O3G C13 H9 SING N N 25 O3G C11 H10 SING N N 26 O3G C12 H11 SING N N 27 O3G C14 H12 SING N N 28 O3G C2 H13 SING N N 29 O3G C3 H14 SING N N 30 O3G C9 H15 SING N N 31 # # 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 O3G SMILES ACDLabs 12.01 "N(Cc1ccc(F)cc1)Cc2ccccc2" O3G InChI InChI 1.03 "InChI=1S/C14H14FN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2" O3G InChIKey InChI 1.03 SXZSRGKJZKOZRP-UHFFFAOYSA-N O3G SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(CNCc2ccccc2)cc1" O3G SMILES CACTVS 3.385 "Fc1ccc(CNCc2ccccc2)cc1" O3G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNCc2ccc(cc2)F" O3G SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNCc2ccc(cc2)F" # # 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 O3G "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-1-(4-fluorophenyl)methanamine" O3G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-1-phenyl-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 O3G "Create component" 2019-06-06 RCSB O3G "Initial release" 2019-08-21 RCSB ##