data_T2Y # _chem_comp.id T2Y _chem_comp.name "N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 193.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T2Y _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 5REO _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 T2Y C4 C1 C 0 1 Y N N 6.158 -3.485 23.481 0.274 -1.599 -0.146 C4 T2Y 1 T2Y C5 C2 C 0 1 Y N N 5.183 -2.799 24.210 1.602 -1.732 0.215 C5 T2Y 2 T2Y C6 C3 C 0 1 Y N N 4.041 -3.487 24.494 2.429 -0.622 0.235 C6 T2Y 3 T2Y C7 C4 C 0 1 N N N 1.996 -4.124 25.126 4.144 0.789 -0.002 C7 T2Y 4 T2Y C8 C5 C 0 1 Y N N 3.854 -4.786 24.079 1.920 0.628 -0.109 C8 T2Y 5 T2Y N N1 N 0 1 N N N 7.535 -4.627 21.200 -2.487 0.054 0.299 N T2Y 6 T2Y C C6 C 0 1 N N N 7.133 -3.042 19.385 -4.653 0.500 1.407 C T2Y 7 T2Y O O1 O 0 1 N N N 5.766 -4.912 19.832 -4.349 0.135 -0.905 O T2Y 8 T2Y C1 C7 C 0 1 N N N 6.762 -4.276 20.182 -3.820 0.217 0.184 C1 T2Y 9 T2Y C2 C8 C 0 1 N N N 7.063 -5.484 22.272 -1.677 -0.221 -0.891 C2 T2Y 10 T2Y C3 C9 C 0 1 Y N N 5.987 -4.794 23.068 -0.230 -0.360 -0.493 C3 T2Y 11 T2Y C9 C10 C 0 1 Y N N 4.797 -5.466 23.362 0.588 0.754 -0.469 C9 T2Y 12 T2Y O1 O2 O 0 1 N N N 2.936 -3.049 25.184 3.751 -0.483 0.547 O1 T2Y 13 T2Y O2 O3 O 0 1 N N N 2.620 -5.237 24.486 2.922 1.550 -0.012 O2 T2Y 14 T2Y H5 H1 H 0 1 N N N 7.077 -2.975 23.231 -0.370 -2.466 -0.161 H5 T2Y 15 T2Y H6 H2 H 0 1 N N N 5.327 -1.778 24.531 1.994 -2.702 0.482 H6 T2Y 16 T2Y H7 H3 H 0 1 N N N 1.690 -4.405 26.145 4.888 1.267 0.635 H7 T2Y 17 T2Y H8 H4 H 0 1 N N N 1.112 -3.813 24.551 4.530 0.666 -1.014 H8 T2Y 18 T2Y H2 H5 H 0 1 N N N 8.476 -4.290 21.230 -2.064 0.119 1.169 H2 T2Y 19 T2Y H H6 H 0 1 N N N 6.409 -2.901 18.569 -4.989 -0.440 1.844 H T2Y 20 T2Y H1 H7 H 0 1 N N N 7.119 -2.162 20.044 -4.053 1.046 2.136 H1 T2Y 21 T2Y H10 H8 H 0 1 N N N 8.141 -3.168 18.963 -5.518 1.101 1.127 H10 T2Y 22 T2Y H4 H9 H 0 1 N N N 6.656 -6.411 21.841 -2.017 -1.148 -1.355 H4 T2Y 23 T2Y H3 H10 H 0 1 N N N 7.905 -5.728 22.937 -1.782 0.600 -1.600 H3 T2Y 24 T2Y H9 H11 H 0 1 N N N 4.630 -6.482 23.035 0.190 1.722 -0.736 H9 T2Y 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 T2Y C1 C SING N N 1 T2Y O C1 DOUB N N 2 T2Y C1 N SING N N 3 T2Y N C2 SING N N 4 T2Y C2 C3 SING N N 5 T2Y C3 C4 DOUB Y N 6 T2Y C5 C4 SING Y N 7 T2Y C6 C5 DOUB Y N 8 T2Y O1 C6 SING N N 9 T2Y C7 O1 SING N N 10 T2Y O2 C7 SING N N 11 T2Y C8 O2 SING N N 12 T2Y C8 C6 SING Y N 13 T2Y C9 C8 DOUB Y N 14 T2Y C3 C9 SING Y N 15 T2Y C4 H5 SING N N 16 T2Y C5 H6 SING N N 17 T2Y C7 H7 SING N N 18 T2Y C7 H8 SING N N 19 T2Y N H2 SING N N 20 T2Y C H SING N N 21 T2Y C H1 SING N N 22 T2Y C H10 SING N N 23 T2Y C2 H4 SING N N 24 T2Y C2 H3 SING N N 25 T2Y C9 H9 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 T2Y SMILES ACDLabs 12.01 "c2cc1c(OCO1)cc2CNC(C)=O" T2Y InChI InChI 1.03 "InChI=1S/C10H11NO3/c1-7(12)11-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3,(H,11,12)" T2Y InChIKey InChI 1.03 YFWYIWVJRPDXQD-UHFFFAOYSA-N T2Y SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1ccc2OCOc2c1" T2Y SMILES CACTVS 3.385 "CC(=O)NCc1ccc2OCOc2c1" T2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1ccc2c(c1)OCO2" T2Y SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1ccc2c(c1)OCO2" # # 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 T2Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide" T2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(1,3-benzodioxol-5-ylmethyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T2Y "Create component" 2020-03-16 RCSB T2Y "Initial release" 2020-03-25 RCSB ##