data_46O # _chem_comp.id 46O _chem_comp.name "(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-12 _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 205.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 46O _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 4Y41 _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 46O C2 C1 C 0 1 Y N N -30.580 2.756 49.245 -1.812 0.774 -0.075 C2 46O 1 46O C4 C2 C 0 1 Y N N -28.611 2.774 50.629 -0.232 -1.012 0.223 C4 46O 2 46O C5 C3 C 0 1 Y N N -28.156 1.621 49.997 0.806 -0.101 0.164 C5 46O 3 46O C6 C4 C 0 1 Y N N -28.930 1.050 48.997 0.540 1.243 -0.014 C6 46O 4 46O C11 C5 C 0 1 N N N -25.620 1.963 50.215 2.894 -0.682 -1.100 C11 46O 5 46O C10 C6 C 0 1 N N N -24.668 1.604 51.331 4.398 -0.545 -0.743 C10 46O 6 46O C9 C7 C 0 1 N N N -25.469 0.931 52.401 4.387 0.464 0.425 C9 46O 7 46O N N1 N 0 1 N N N -26.847 0.722 51.838 3.040 0.425 1.024 N 46O 8 46O C8 C8 C 0 1 N N R -26.815 1.033 50.368 2.230 -0.575 0.296 C8 46O 9 46O C3 C9 C 0 1 Y N N -29.815 3.341 50.257 -1.544 -0.579 0.102 C3 46O 10 46O O O1 O 0 1 N N N -30.210 4.488 50.899 -2.556 -1.488 0.155 O 46O 11 46O C7 C10 C 0 1 Y N N -30.137 1.607 48.616 -0.765 1.682 -0.134 C7 46O 12 46O O1 O2 O 0 1 N N N -31.761 3.303 48.819 -3.092 1.221 -0.186 O1 46O 13 46O C1 C11 C 0 1 N N N -32.303 4.298 49.699 -4.091 0.243 -0.496 C1 46O 14 46O C C12 C 0 1 N N N -31.226 5.226 50.214 -3.868 -0.976 0.408 C 46O 15 46O H1 H1 H 0 1 N N N -28.022 3.227 51.412 -0.021 -2.062 0.363 H1 46O 16 46O H2 H2 H 0 1 N N N -28.583 0.153 48.506 1.353 1.953 -0.060 H2 46O 17 46O H3 H3 H 0 1 N N N -25.139 1.809 49.238 2.571 0.132 -1.749 H3 46O 18 46O H4 H4 H 0 1 N N N -25.938 3.012 50.306 2.688 -1.650 -1.557 H4 46O 19 46O H5 H5 H 0 1 N N N -23.891 0.921 50.957 4.807 -1.503 -0.421 H5 46O 20 46O H6 H6 H 0 1 N N N -24.196 2.514 51.730 4.960 -0.149 -1.589 H6 46O 21 46O H7 H7 H 0 1 N N N -25.015 -0.036 52.663 5.132 0.178 1.169 H7 46O 22 46O H8 H8 H 0 1 N N N -25.517 1.568 53.296 4.601 1.465 0.052 H8 46O 23 46O H9 H9 H 0 1 N N N -27.495 1.330 52.297 2.605 1.334 0.993 H9 46O 24 46O H11 H11 H 0 1 N N N -26.641 0.111 49.794 2.264 -1.538 0.807 H11 46O 25 46O H12 H12 H 0 1 N N N -30.727 1.150 47.836 -0.971 2.733 -0.275 H12 46O 26 46O H13 H13 H 0 1 N N N -33.053 4.889 49.152 -5.082 0.660 -0.314 H13 46O 27 46O H14 H14 H 0 1 N N N -32.782 3.797 50.553 -4.003 -0.054 -1.541 H14 46O 28 46O H15 H15 H 0 1 N N N -30.774 5.761 49.366 -4.612 -1.740 0.183 H15 46O 29 46O H16 H16 H 0 1 N N N -31.676 5.952 50.908 -3.951 -0.678 1.453 H16 46O 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 46O C7 C6 DOUB Y N 1 46O C7 C2 SING Y N 2 46O O1 C2 SING N N 3 46O O1 C1 SING N N 4 46O C6 C5 SING Y N 5 46O C2 C3 DOUB Y N 6 46O C1 C SING N N 7 46O C5 C8 SING N N 8 46O C5 C4 DOUB Y N 9 46O C O SING N N 10 46O C11 C8 SING N N 11 46O C11 C10 SING N N 12 46O C3 C4 SING Y N 13 46O C3 O SING N N 14 46O C8 N SING N N 15 46O C10 C9 SING N N 16 46O N C9 SING N N 17 46O C4 H1 SING N N 18 46O C6 H2 SING N N 19 46O C11 H3 SING N N 20 46O C11 H4 SING N N 21 46O C10 H5 SING N N 22 46O C10 H6 SING N N 23 46O C9 H7 SING N N 24 46O C9 H8 SING N N 25 46O N H9 SING N N 26 46O C8 H11 SING N N 27 46O C7 H12 SING N N 28 46O C1 H13 SING N N 29 46O C1 H14 SING N N 30 46O C H15 SING N N 31 46O C H16 SING N N 32 # 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 46O SMILES ACDLabs 12.01 "O1c2c(OCC1)cc(cc2)C3NCCC3" 46O InChI InChI 1.03 "InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2/t10-/m1/s1" 46O InChIKey InChI 1.03 LSNPFVDQLTUQCE-SNVBAGLBSA-N 46O SMILES_CANONICAL CACTVS 3.385 "C1CN[C@H](C1)c2ccc3OCCOc3c2" 46O SMILES CACTVS 3.385 "C1CN[CH](C1)c2ccc3OCCOc3c2" 46O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1[C@H]3CCCN3)OCCO2" 46O SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1C3CCCN3)OCCO2" # 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 46O "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine" 46O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 46O "Create component" 2015-02-11 EBI 46O "Initial release" 2016-02-17 RCSB #