data_XRS # _chem_comp.id XRS _chem_comp.name "(2R)-N,N-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-26 _chem_comp.pdbx_modified_date 2014-09-05 _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 197.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XRS _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 3ZDH _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 XRS C10 C10 C 0 1 Y N N 36.339 4.624 -9.777 2.089 -0.029 0.073 C10 XRS 1 XRS N13 N13 N 0 1 Y N N 37.067 3.505 -9.829 2.154 -1.317 0.300 N13 XRS 2 XRS C9 C9 C 0 1 Y N N 37.553 3.459 -11.142 3.434 -1.717 0.224 C9 XRS 3 XRS C8 C8 C 0 1 Y N N 37.082 4.556 -11.826 4.194 -0.645 -0.060 C8 XRS 4 XRS N12 N12 N 0 1 Y N N 36.310 5.305 -10.941 3.346 0.432 -0.158 N12 XRS 5 XRS O14 O14 O 0 1 N N N 35.675 5.128 -8.717 0.957 0.717 0.064 O14 XRS 6 XRS C6 C6 C 0 1 N N N 35.885 4.501 -7.457 -0.271 0.036 0.326 C6 XRS 7 XRS C5 C5 C 0 1 N N N 35.535 5.507 -6.351 -1.429 1.035 0.274 C5 XRS 8 XRS C4 C4 C 0 1 N N R 34.027 5.771 -6.135 -2.729 0.329 0.668 C4 XRS 9 XRS N11 N11 N 0 1 N N N 33.336 6.189 -7.394 -3.042 -0.709 -0.323 N11 XRS 10 XRS C3 C3 C 0 1 N N N 33.794 6.770 -4.977 -3.868 1.349 0.715 C3 XRS 11 XRS C2 C2 C 0 1 N N N 33.768 7.480 -7.982 -4.158 -1.550 0.130 C2 XRS 12 XRS C1 C1 C 0 1 N N N 31.866 6.063 -7.310 -3.331 -0.115 -1.635 C1 XRS 13 XRS C7 C7 C 0 1 N N N 35.597 6.542 -11.239 3.725 1.816 -0.454 C7 XRS 14 XRS H9 H9 H 0 1 N N N 38.192 2.690 -11.550 3.792 -2.726 0.367 H9 XRS 15 XRS H8 H8 H 0 1 N N N 37.276 4.793 -12.862 5.267 -0.633 -0.188 H8 XRS 16 XRS H71C H71C H 0 0 N N N 35.785 6.831 -12.284 3.937 2.342 0.477 H71C XRS 17 XRS H72C H72C H 0 0 N N N 34.518 6.388 -11.089 4.614 1.821 -1.085 H72C XRS 18 XRS H73C H73C H 0 0 N N N 35.950 7.339 -10.569 2.907 2.313 -0.975 H73C XRS 19 XRS H61C H61C H 0 0 N N N 35.239 3.615 -7.371 -0.425 -0.738 -0.426 H61C XRS 20 XRS H62C H62C H 0 0 N N N 36.938 4.198 -7.364 -0.230 -0.421 1.315 H62C XRS 21 XRS H51C H51C H 0 0 N N N 35.950 5.127 -5.406 -1.235 1.853 0.967 H51C XRS 22 XRS H52C H52C H 0 0 N N N 36.013 6.465 -6.603 -1.523 1.430 -0.738 H52C XRS 23 XRS H4 H4 H 0 1 N N N 33.582 4.815 -5.821 -2.610 -0.129 1.649 H4 XRS 24 XRS H31C H31C H 0 0 N N N 32.714 6.937 -4.848 -4.794 0.847 0.996 H31C XRS 25 XRS H32C H32C H 0 0 N N N 34.215 6.359 -4.048 -3.636 2.120 1.450 H32C XRS 26 XRS H33C H33C H 0 0 N N N 34.287 7.725 -5.212 -3.987 1.808 -0.267 H33C XRS 27 XRS H21C H21C H 0 0 N N N 33.192 7.677 -8.898 -5.068 -0.952 0.176 H21C XRS 28 XRS H22C H22C H 0 0 N N N 33.594 8.289 -7.258 -4.299 -2.374 -0.569 H22C XRS 29 XRS H23C H23C H 0 0 N N N 34.839 7.431 -8.226 -3.934 -1.948 1.120 H23C XRS 30 XRS H11C H11C H 0 0 N N N 31.415 6.383 -8.261 -2.461 0.446 -1.979 H11C XRS 31 XRS H12C H12C H 0 0 N N N 31.599 5.014 -7.112 -3.559 -0.905 -2.350 H12C XRS 32 XRS H13C H13C H 0 0 N N N 31.490 6.697 -6.494 -4.185 0.557 -1.550 H13C XRS 33 # 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 XRS C10 N13 DOUB Y N 1 XRS C10 N12 SING Y N 2 XRS C10 O14 SING N N 3 XRS N13 C9 SING Y N 4 XRS C9 C8 DOUB Y N 5 XRS C8 N12 SING Y N 6 XRS N12 C7 SING N N 7 XRS O14 C6 SING N N 8 XRS C6 C5 SING N N 9 XRS C5 C4 SING N N 10 XRS C4 N11 SING N N 11 XRS C4 C3 SING N N 12 XRS N11 C2 SING N N 13 XRS N11 C1 SING N N 14 XRS C9 H9 SING N N 15 XRS C8 H8 SING N N 16 XRS C7 H71C SING N N 17 XRS C7 H72C SING N N 18 XRS C7 H73C SING N N 19 XRS C6 H61C SING N N 20 XRS C6 H62C SING N N 21 XRS C5 H51C SING N N 22 XRS C5 H52C SING N N 23 XRS C4 H4 SING N N 24 XRS C3 H31C SING N N 25 XRS C3 H32C SING N N 26 XRS C3 H33C SING N N 27 XRS C2 H21C SING N N 28 XRS C2 H22C SING N N 29 XRS C2 H23C SING N N 30 XRS C1 H11C SING N N 31 XRS C1 H12C SING N N 32 XRS C1 H13C SING N N 33 # 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 XRS SMILES ACDLabs 12.01 "O(c1nccn1C)CCC(N(C)C)C" XRS InChI InChI 1.03 "InChI=1S/C10H19N3O/c1-9(12(2)3)5-8-14-10-11-6-7-13(10)4/h6-7,9H,5,8H2,1-4H3/t9-/m1/s1" XRS InChIKey InChI 1.03 VPQCJEWNIYWNLE-SECBINFHSA-N XRS SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCOc1nccn1C)N(C)C" XRS SMILES CACTVS 3.385 "C[CH](CCOc1nccn1C)N(C)C" XRS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CCOc1nccn1C)N(C)C" XRS SMILES "OpenEye OEToolkits" 1.9.2 "CC(CCOc1nccn1C)N(C)C" # 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 XRS "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)oxy]butan-2-amine" XRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-N,N-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XRS "Create component" 2012-11-26 EBI XRS "Initial release" 2013-02-15 RCSB XRS "Modify descriptor" 2014-09-05 RCSB #