data_O1D # _chem_comp.id O1D _chem_comp.name "3-(benzyloxy)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-04 _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 199.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O1D _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 5QSI _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 O1D C4 C1 C 0 1 Y N N 5.693 -9.799 1.933 1.405 -0.046 -0.001 C4 O1D 1 O1D C5 C2 C 0 1 N N N 6.940 -9.865 3.928 -0.827 -0.864 -0.001 C5 O1D 2 O1D C6 C3 C 0 1 Y N N 7.142 -11.267 4.410 -2.245 -0.353 -0.000 C6 O1D 3 O1D C7 C4 C 0 1 Y N N 6.067 -12.014 4.828 -2.893 -0.114 1.197 C7 O1D 4 O1D C8 C5 C 0 1 Y N N 6.239 -13.287 5.322 -4.194 0.354 1.198 C8 O1D 5 O1D C10 C6 C 0 1 Y N N 8.531 -13.042 4.951 -4.196 0.350 -1.197 C10 O1D 6 O1D N N1 N 0 1 N N N 6.709 -11.637 -1.015 4.637 1.711 -0.001 N O1D 7 O1D C C7 C 0 1 Y N N 6.187 -10.670 -0.217 3.694 0.680 -0.001 C O1D 8 O1D O O1 O 0 1 N N N 5.672 -9.867 3.319 0.078 0.243 -0.001 O O1D 9 O1D C1 C8 C 0 1 Y N N 5.581 -9.573 -0.819 4.111 -0.645 -0.002 C1 O1D 10 O1D C11 C9 C 0 1 Y N N 8.389 -11.794 4.470 -2.896 -0.119 -1.197 C11 O1D 11 O1D C12 C10 C 0 1 Y N N 6.258 -10.800 1.183 2.338 0.979 -0.001 C12 O1D 12 O1D C2 C11 C 0 1 Y N N 5.049 -8.605 -0.033 3.178 -1.664 0.004 C2 O1D 13 O1D C3 C12 C 0 1 Y N N 5.097 -8.699 1.344 1.829 -1.368 0.004 C3 O1D 14 O1D C9 C13 C 0 1 Y N N 7.469 -13.807 5.382 -4.846 0.584 0.001 C9 O1D 15 O1D H1 H1 H 0 1 N N N 7.718 -9.591 3.200 -0.659 -1.471 0.888 H1 O1D 16 O1D H2 H2 H 0 1 N N N 6.962 -9.159 4.772 -0.660 -1.470 -0.891 H2 O1D 17 O1D H3 H3 H 0 1 N N N 5.073 -11.596 4.768 -2.383 -0.294 2.132 H3 O1D 18 O1D H4 H4 H 0 1 N N N 5.388 -13.861 5.658 -4.700 0.540 2.133 H4 O1D 19 O1D H5 H5 H 0 1 N N N 9.524 -13.464 5.002 -4.706 0.529 -2.132 H5 O1D 20 O1D H6 H6 H 0 1 N N N 7.109 -12.358 -0.448 4.344 2.636 -0.000 H6 O1D 21 O1D H7 H7 H 0 1 N N N 5.985 -12.025 -1.586 5.584 1.502 -0.001 H7 O1D 22 O1D H8 H8 H 0 1 N N N 5.535 -9.493 -1.895 5.166 -0.878 -0.002 H8 O1D 23 O1D H9 H9 H 0 1 N N N 9.247 -11.227 4.140 -2.388 -0.301 -2.133 H9 O1D 24 O1D H10 H10 H 0 1 N N N 6.736 -11.650 1.647 2.010 2.008 -0.001 H10 O1D 25 O1D H11 H11 H 0 1 N N N 4.580 -7.747 -0.491 3.505 -2.693 0.003 H11 O1D 26 O1D H12 H12 H 0 1 N N N 4.672 -7.918 1.957 1.102 -2.167 0.008 H12 O1D 27 O1D H13 H13 H 0 1 N N N 7.627 -14.806 5.760 -5.862 0.949 0.001 H13 O1D 28 # # 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 O1D N C SING N N 1 O1D C1 C DOUB Y N 2 O1D C1 C2 SING Y N 3 O1D C C12 SING Y N 4 O1D C2 C3 DOUB Y N 5 O1D C12 C4 DOUB Y N 6 O1D C3 C4 SING Y N 7 O1D C4 O SING N N 8 O1D O C5 SING N N 9 O1D C5 C6 SING N N 10 O1D C6 C11 DOUB Y N 11 O1D C6 C7 SING Y N 12 O1D C11 C10 SING Y N 13 O1D C7 C8 DOUB Y N 14 O1D C10 C9 DOUB Y N 15 O1D C8 C9 SING Y N 16 O1D C5 H1 SING N N 17 O1D C5 H2 SING N N 18 O1D C7 H3 SING N N 19 O1D C8 H4 SING N N 20 O1D C10 H5 SING N N 21 O1D N H6 SING N N 22 O1D N H7 SING N N 23 O1D C1 H8 SING N N 24 O1D C11 H9 SING N N 25 O1D C12 H10 SING N N 26 O1D C2 H11 SING N N 27 O1D C3 H12 SING N N 28 O1D C9 H13 SING N N 29 # # 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 O1D SMILES ACDLabs 12.01 "c2(OCc1ccccc1)cc(N)ccc2" O1D InChI InChI 1.03 "InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2" O1D InChIKey InChI 1.03 IGPFOKFDBICQMC-UHFFFAOYSA-N O1D SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(OCc2ccccc2)c1" O1D SMILES CACTVS 3.385 "Nc1cccc(OCc2ccccc2)c1" O1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COc2cccc(c2)N" O1D SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COc2cccc(c2)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 O1D "SYSTEMATIC NAME" ACDLabs 12.01 "3-(benzyloxy)aniline" O1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3-phenylmethoxyaniline # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O1D "Create component" 2019-06-04 RCSB O1D "Initial release" 2019-08-21 RCSB ##