data_EMN # _chem_comp.id EMN _chem_comp.name "(2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}propan-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H23 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 205.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EMN _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 3KT0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EMN CAA CAA C 0 1 N N N 30.519 29.113 22.778 6.049 -1.460 -0.708 CAA EMN 1 EMN CAB CAB C 0 1 N N N 33.173 32.032 13.916 -6.087 0.103 -0.874 CAB EMN 2 EMN CAC CAC C 0 1 N N N 30.009 27.699 15.329 -0.081 -0.542 1.548 CAC EMN 3 EMN NAD NAD N 0 1 N N N 33.370 33.569 15.800 -4.880 -1.157 0.845 NAD EMN 4 EMN CAE CAE C 0 1 N N N 29.203 28.696 20.844 4.802 0.283 0.366 CAE EMN 5 EMN CAF CAF C 0 1 N N N 28.954 29.596 19.634 3.560 1.162 0.207 CAF EMN 6 EMN CAG CAG C 0 1 N N N 32.390 31.411 16.235 -3.668 0.544 -0.432 CAG EMN 7 EMN CAH CAH C 0 1 N N N 29.531 29.081 17.375 1.167 1.071 0.105 CAH EMN 8 EMN CAI CAI C 0 1 N N N 31.823 29.136 16.295 -1.313 0.859 -0.115 CAI EMN 9 EMN OAJ OAJ O 0 1 N N N 30.522 28.893 21.365 4.915 -0.591 -0.758 OAJ EMN 10 EMN OAK OAK O 0 1 N N N 30.003 29.373 18.690 2.389 0.344 0.246 OAK EMN 11 EMN OAL OAL O 0 1 N N N 31.464 30.423 15.782 -2.401 -0.066 -0.178 OAL EMN 12 EMN CAM CAM C 0 1 N N S 32.543 32.529 15.215 -4.753 -0.533 -0.479 CAM EMN 13 EMN CAN CAN C 0 1 N N S 30.589 28.288 16.606 -0.013 0.099 0.161 CAN EMN 14 EMN HAA HAA H 0 1 N N N 31.551 29.258 23.129 5.987 -2.086 0.182 HAA EMN 15 EMN HAAA HAAA H 0 0 N N N 29.924 30.009 23.008 6.062 -2.091 -1.597 HAAA EMN 16 EMN HAAB HAAB H 0 0 N N N 30.079 28.241 23.284 6.961 -0.864 -0.671 HAAB EMN 17 EMN HAB HAB H 0 1 N N N 32.541 31.245 13.479 -6.359 0.861 -0.140 HAB EMN 18 EMN HABA HABA H 0 0 N N N 33.259 32.869 13.207 -5.992 0.566 -1.856 HABA EMN 19 EMN HABB HABB H 0 0 N N N 34.173 31.625 14.126 -6.860 -0.665 -0.907 HABB EMN 20 EMN HAC HAC H 0 1 N N N 30.790 27.135 14.797 -0.214 0.235 2.301 HAC EMN 21 EMN HACA HACA H 0 0 N N N 29.177 27.025 15.581 -0.922 -1.234 1.588 HACA EMN 22 EMN HACB HACB H 0 0 N N N 29.640 28.511 14.685 0.844 -1.083 1.744 HACB EMN 23 EMN HNAD HNAD H 0 0 N N N 32.952 33.890 16.650 -5.132 -0.474 1.544 HNAD EMN 24 EMN HNAA HNAA H 0 0 N N N 34.280 33.202 15.994 -5.545 -1.915 0.825 HNAA EMN 25 EMN HAE HAE H 0 1 N N N 28.469 28.938 21.627 5.689 0.915 0.426 HAE EMN 26 EMN HAEA HAEA H 0 0 N N N 29.092 27.645 20.537 4.715 -0.307 1.278 HAEA EMN 27 EMN HAF HAF H 0 1 N N N 27.983 29.352 19.179 3.523 1.889 1.018 HAF EMN 28 EMN HAFA HAFA H 0 0 N N N 28.949 30.651 19.946 3.606 1.686 -0.748 HAFA EMN 29 EMN HAG HAG H 0 1 N N N 32.022 31.838 17.180 -3.895 1.255 0.363 HAG EMN 30 EMN HAGA HAGA H 0 0 N N N 33.369 30.936 16.393 -3.634 1.067 -1.388 HAGA EMN 31 EMN HAH HAH H 0 1 N N N 28.608 28.486 17.443 1.080 1.795 0.914 HAH EMN 32 EMN HAHA HAHA H 0 0 N N N 29.325 30.022 16.845 1.163 1.592 -0.852 HAHA EMN 33 EMN HAI HAI H 0 1 N N N 32.431 28.613 15.543 -1.230 1.388 -1.064 HAI EMN 34 EMN HAIA HAIA H 0 0 N N N 32.400 29.273 17.221 -1.491 1.576 0.687 HAIA EMN 35 EMN HAM HAM H 0 1 N N N 31.546 32.918 14.963 -4.480 -1.292 -1.213 HAM EMN 36 EMN HAN HAN H 0 1 N N N 30.910 27.461 17.257 0.120 -0.678 -0.592 HAN EMN 37 # 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 EMN CAA OAJ SING N N 1 EMN CAB CAM SING N N 2 EMN CAC CAN SING N N 3 EMN NAD CAM SING N N 4 EMN CAE CAF SING N N 5 EMN CAE OAJ SING N N 6 EMN CAF OAK SING N N 7 EMN CAG OAL SING N N 8 EMN CAG CAM SING N N 9 EMN CAH OAK SING N N 10 EMN CAH CAN SING N N 11 EMN CAI OAL SING N N 12 EMN CAI CAN SING N N 13 EMN CAA HAA SING N N 14 EMN CAA HAAA SING N N 15 EMN CAA HAAB SING N N 16 EMN CAB HAB SING N N 17 EMN CAB HABA SING N N 18 EMN CAB HABB SING N N 19 EMN CAC HAC SING N N 20 EMN CAC HACA SING N N 21 EMN CAC HACB SING N N 22 EMN NAD HNAD SING N N 23 EMN NAD HNAA SING N N 24 EMN CAE HAE SING N N 25 EMN CAE HAEA SING N N 26 EMN CAF HAF SING N N 27 EMN CAF HAFA SING N N 28 EMN CAG HAG SING N N 29 EMN CAG HAGA SING N N 30 EMN CAH HAH SING N N 31 EMN CAH HAHA SING N N 32 EMN CAI HAI SING N N 33 EMN CAI HAIA SING N N 34 EMN CAM HAM SING N N 35 EMN CAN HAN 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 EMN SMILES_CANONICAL CACTVS 3.352 "COCCOC[C@@H](C)COC[C@H](C)N" EMN SMILES CACTVS 3.352 "COCCOC[CH](C)COC[CH](C)N" EMN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](COCCOC)COC[C@H](C)N" EMN SMILES "OpenEye OEToolkits" 1.7.0 "CC(COCCOC)COCC(C)N" EMN InChI InChI 1.03 "InChI=1S/C10H23NO3/c1-9(6-13-5-4-12-3)7-14-8-10(2)11/h9-10H,4-8,11H2,1-3H3/t9-,10+/m1/s1" EMN InChIKey InChI 1.03 ZLTQYKCRSAAZMB-ZJUUUORDSA-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 EMN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-1-[(2S)-3-(2-methoxyethoxy)-2-methyl-propoxy]propan-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 EMN "Create component" 2009-11-27 PDBJ EMN "Modify descriptor" 2011-06-04 RCSB #