data_LO5 # _chem_comp.id LO5 _chem_comp.name "1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-28 _chem_comp.pdbx_modified_date 2019-09-27 _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 235.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LO5 _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 6SO1 _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 LO5 C4 C1 C 0 1 Y N N 26.172 103.834 13.952 -1.761 0.182 -0.939 C4 LO5 1 LO5 C5 C2 C 0 1 Y N N 25.135 103.740 14.915 -1.118 -0.942 -0.454 C5 LO5 2 LO5 C6 C3 C 0 1 N N N 25.374 104.274 16.302 0.260 -1.294 -0.952 C6 LO5 3 LO5 C7 C4 C 0 1 N N N 24.424 106.576 15.752 2.627 -0.971 -0.557 C7 LO5 4 LO5 C8 C5 C 0 1 N N R 24.739 107.540 14.587 3.647 -0.283 0.352 C8 LO5 5 LO5 C10 C6 C 0 1 N N N 24.514 109.373 13.288 5.851 0.643 0.442 C10 LO5 6 LO5 N N1 N 0 1 N N N 25.658 105.794 16.195 1.268 -0.649 -0.100 N LO5 7 LO5 C C7 C 0 1 Y N N 23.918 103.121 14.640 -1.736 -1.743 0.489 C LO5 8 LO5 O O1 O 0 1 N N N 26.061 108.066 14.535 3.508 1.144 0.268 O LO5 9 LO5 C1 C8 C 0 1 Y N N 23.663 102.535 13.384 -3.000 -1.424 0.949 C1 LO5 10 LO5 C11 C9 C 0 1 N N N 25.950 108.789 13.315 4.796 1.766 0.342 C11 LO5 11 LO5 C12 C10 C 0 1 N N N 25.958 102.432 10.639 -4.836 1.582 0.270 C12 LO5 12 LO5 C2 C11 C 0 1 Y N N 24.670 102.609 12.463 -3.651 -0.300 0.466 C2 LO5 13 LO5 C3 C12 C 0 1 Y N N 25.900 103.250 12.735 -3.026 0.510 -0.478 C3 LO5 14 LO5 C9 C13 C 0 1 N N N 23.887 108.809 14.563 5.088 -0.582 -0.134 C9 LO5 15 LO5 O1 O2 O 0 1 N N N 26.698 103.165 11.636 -3.863 1.542 -0.791 O1 LO5 16 LO5 O2 O3 O 0 1 N N N 24.689 102.104 11.192 -4.875 0.231 0.755 O2 LO5 17 LO5 H1 H1 H 0 1 N N N 27.109 104.329 14.159 -1.275 0.806 -1.674 H1 LO5 18 LO5 H2 H2 H 0 1 N N N 24.483 104.105 16.925 0.393 -2.375 -0.918 H2 LO5 19 LO5 H3 H3 H 0 1 N N N 26.238 103.765 16.753 0.375 -0.946 -1.978 H3 LO5 20 LO5 H4 H4 H 0 1 N N N 24.048 107.160 16.605 2.758 -0.620 -1.581 H4 LO5 21 LO5 H5 H5 H 0 1 N N N 23.651 105.865 15.426 2.776 -2.050 -0.521 H5 LO5 22 LO5 H6 H6 H 0 1 N N N 24.541 106.995 13.653 3.519 -0.616 1.383 H6 LO5 23 LO5 H7 H7 H 0 1 N N N 24.534 110.473 13.311 6.726 0.877 -0.165 H7 LO5 24 LO5 H8 H8 H 0 1 N N N 23.967 109.035 12.396 6.135 0.469 1.480 H8 LO5 25 LO5 H9 H9 H 0 1 N N N 26.389 105.940 15.529 1.142 -0.906 0.867 H9 LO5 26 LO5 H11 H11 H 0 1 N N N 23.155 103.090 15.404 -1.231 -2.620 0.866 H11 LO5 27 LO5 H12 H12 H 0 1 N N N 22.722 102.053 13.161 -3.481 -2.052 1.685 H12 LO5 28 LO5 H13 H13 H 0 1 N N N 26.105 108.117 12.458 4.850 2.404 1.224 H13 LO5 29 LO5 H14 H14 H 0 1 N N N 26.692 109.600 13.283 4.972 2.359 -0.555 H14 LO5 30 LO5 H15 H15 H 0 1 N N N 26.499 101.512 10.373 -4.499 2.261 1.054 H15 LO5 31 LO5 H16 H16 H 0 1 N N N 24.051 109.451 15.441 5.463 -1.513 0.290 H16 LO5 32 LO5 H17 H17 H 0 1 N N N 22.812 108.601 14.456 5.138 -0.599 -1.222 H17 LO5 33 LO5 H10 H10 H 0 1 N N N 25.825 103.052 9.740 -5.814 1.883 -0.105 H10 LO5 34 # # 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 LO5 C12 O2 SING N N 1 LO5 C12 O1 SING N N 2 LO5 O2 C2 SING N N 3 LO5 O1 C3 SING N N 4 LO5 C2 C3 DOUB Y N 5 LO5 C2 C1 SING Y N 6 LO5 C3 C4 SING Y N 7 LO5 C10 C11 SING N N 8 LO5 C10 C9 SING N N 9 LO5 C11 O SING N N 10 LO5 C1 C DOUB Y N 11 LO5 C4 C5 DOUB Y N 12 LO5 O C8 SING N N 13 LO5 C9 C8 SING N N 14 LO5 C8 C7 SING N N 15 LO5 C C5 SING Y N 16 LO5 C5 C6 SING N N 17 LO5 C7 N SING N N 18 LO5 N C6 SING N N 19 LO5 C4 H1 SING N N 20 LO5 C6 H2 SING N N 21 LO5 C6 H3 SING N N 22 LO5 C7 H4 SING N N 23 LO5 C7 H5 SING N N 24 LO5 C8 H6 SING N N 25 LO5 C10 H7 SING N N 26 LO5 C10 H8 SING N N 27 LO5 N H9 SING N N 28 LO5 C H11 SING N N 29 LO5 C1 H12 SING N N 30 LO5 C11 H13 SING N N 31 LO5 C11 H14 SING N N 32 LO5 C12 H15 SING N N 33 LO5 C9 H16 SING N N 34 LO5 C9 H17 SING N N 35 LO5 C12 H10 SING N N 36 # # 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 LO5 InChI InChI 1.03 "InChI=1S/C13H17NO3/c1-2-11(15-5-1)8-14-7-10-3-4-12-13(6-10)17-9-16-12/h3-4,6,11,14H,1-2,5,7-9H2/t11-/m1/s1" LO5 InChIKey InChI 1.03 GSKKKMLEVJZIAD-LLVKDONJSA-N LO5 SMILES_CANONICAL CACTVS 3.385 "C1CO[C@H](C1)CNCc2ccc3OCOc3c2" LO5 SMILES CACTVS 3.385 "C1CO[CH](C1)CNCc2ccc3OCOc3c2" LO5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CNC[C@H]3CCCO3)OCO2" LO5 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1CNCC3CCCO3)OCO2" # _pdbx_chem_comp_identifier.comp_id LO5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]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 LO5 "Create component" 2019-08-28 EBI LO5 "Initial release" 2019-10-02 RCSB ##