data_4PF # _chem_comp.id 4PF _chem_comp.name "(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-01 _chem_comp.pdbx_modified_date 2015-07-10 _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 191.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PF _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 4ZL4 _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 4PF C1 C1 C 0 1 N N N 3.388 68.377 4.788 -4.206 2.224 -0.104 C1 4PF 1 4PF O1 O1 O 0 1 N N N 3.041 68.526 3.408 -3.442 1.052 -0.395 O1 4PF 2 4PF C2 C2 C 0 1 N N N 1.657 68.840 3.178 -3.422 0.093 0.664 C2 4PF 3 4PF C3 C3 C 0 1 N N N 1.405 68.995 1.675 -2.580 -1.113 0.244 C3 4PF 4 4PF O2 O2 O 0 1 N N N 0.033 69.267 1.352 -1.220 -0.709 0.074 O2 4PF 5 4PF C4 C4 C 0 1 N N R -0.076 69.836 0.029 -0.344 -1.767 -0.321 C4 4PF 6 4PF C5 C5 C 0 1 N N N -1.011 71.044 0.020 0.231 -2.444 0.925 C5 4PF 7 4PF C6 C6 C 0 1 N N N -0.435 68.791 -1.040 0.798 -1.196 -1.164 C6 4PF 8 4PF O3 O3 O 0 1 N N N -1.267 69.285 -2.100 1.595 -0.325 -0.359 O3 4PF 9 4PF C7 C7 C 0 1 N N N -2.400 68.437 -2.350 2.695 0.265 -1.054 C7 4PF 10 4PF C8 C8 C 0 1 N N R -3.430 69.089 -3.280 3.475 1.172 -0.100 C8 4PF 11 4PF C9 C9 C 0 1 N N N -2.742 69.792 -4.442 2.523 2.199 0.518 C9 4PF 12 4PF N1 N1 N 0 1 N N N -4.380 68.113 -3.800 4.078 0.360 0.964 N1 4PF 13 4PF H1 H1 H 0 1 N N N 4.459 68.139 4.874 -5.240 1.943 0.096 H1 4PF 14 4PF H2 H2 H 0 1 N N N 3.177 69.315 5.322 -3.789 2.721 0.772 H2 4PF 15 4PF H3 H3 H 0 1 N N N 2.795 67.562 5.229 -4.172 2.902 -0.957 H3 4PF 16 4PF H4 H4 H 0 1 N N N 1.406 69.781 3.690 -2.988 0.546 1.556 H4 4PF 17 4PF H5 H5 H 0 1 N N N 1.028 68.029 3.572 -4.440 -0.232 0.879 H5 4PF 18 4PF H6 H6 H 0 1 N N N 1.703 68.062 1.173 -2.637 -1.882 1.014 H6 4PF 19 4PF H7 H7 H 0 1 N N N 2.022 69.825 1.302 -2.960 -1.512 -0.697 H7 4PF 20 4PF H8 H8 H 0 1 N N N 0.919 70.218 -0.242 -0.899 -2.498 -0.909 H8 4PF 21 4PF H9 H9 H 0 1 N N N -0.704 71.752 0.804 0.786 -1.713 1.512 H9 4PF 22 4PF H10 H10 H 0 1 N N N -0.961 71.539 -0.961 -0.582 -2.851 1.525 H10 4PF 23 4PF H11 H11 H 0 1 N N N -2.042 70.711 0.211 0.900 -3.251 0.624 H11 4PF 24 4PF H12 H12 H 0 1 N N N -0.964 67.962 -0.546 1.416 -2.011 -1.539 H12 4PF 25 4PF H13 H13 H 0 1 N N N 0.500 68.418 -1.483 0.385 -0.637 -2.004 H13 4PF 26 4PF H14 H14 H 0 1 N N N -2.887 68.207 -1.391 3.353 -0.521 -1.427 H14 4PF 27 4PF H15 H15 H 0 1 N N N -2.047 67.504 -2.814 2.322 0.854 -1.892 H15 4PF 28 4PF H16 H16 H 0 1 N N N -3.979 69.846 -2.700 4.260 1.691 -0.651 H16 4PF 29 4PF H17 H17 H 0 1 N N N -2.025 70.529 -4.052 3.079 2.845 1.198 H17 4PF 30 4PF H18 H18 H 0 1 N N N -2.209 69.050 -5.055 2.075 2.801 -0.272 H18 4PF 31 4PF H19 H19 H 0 1 N N N -3.495 70.304 -5.058 1.739 1.681 1.069 H19 4PF 32 4PF H20 H20 H 0 1 N N N -4.833 67.650 -3.038 4.661 -0.367 0.578 H20 4PF 33 4PF H21 H21 H 0 1 N N N -5.064 68.580 -4.361 4.599 0.937 1.608 H21 4PF 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 4PF C9 C8 SING N N 1 4PF N1 C8 SING N N 2 4PF C8 C7 SING N N 3 4PF C7 O3 SING N N 4 4PF O3 C6 SING N N 5 4PF C6 C4 SING N N 6 4PF C5 C4 SING N N 7 4PF C4 O2 SING N N 8 4PF O2 C3 SING N N 9 4PF C3 C2 SING N N 10 4PF C2 O1 SING N N 11 4PF O1 C1 SING N N 12 4PF C1 H1 SING N N 13 4PF C1 H2 SING N N 14 4PF C1 H3 SING N N 15 4PF C2 H4 SING N N 16 4PF C2 H5 SING N N 17 4PF C3 H6 SING N N 18 4PF C3 H7 SING N N 19 4PF C4 H8 SING N N 20 4PF C5 H9 SING N N 21 4PF C5 H10 SING N N 22 4PF C5 H11 SING N N 23 4PF C6 H12 SING N N 24 4PF C6 H13 SING N N 25 4PF C7 H14 SING N N 26 4PF C7 H15 SING N N 27 4PF C8 H16 SING N N 28 4PF C9 H17 SING N N 29 4PF C9 H18 SING N N 30 4PF C9 H19 SING N N 31 4PF N1 H20 SING N N 32 4PF N1 H21 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 4PF SMILES ACDLabs 12.01 "COCCOC(C)COCC(C)N" 4PF InChI InChI 1.03 "InChI=1S/C9H21NO3/c1-8(10)6-12-7-9(2)13-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9-/m1/s1" 4PF InChIKey InChI 1.03 QZWPAMVDKNPIHV-RKDXNWHRSA-N 4PF SMILES_CANONICAL CACTVS 3.385 "COCCO[C@H](C)COC[C@@H](C)N" 4PF SMILES CACTVS 3.385 "COCCO[CH](C)COC[CH](C)N" 4PF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](COC[C@@H](C)OCCOC)N" 4PF SMILES "OpenEye OEToolkits" 1.9.2 "CC(COCC(C)OCCOC)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 4PF "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-1-[(2R)-2-(2-methoxyethoxy)propoxy]propan-2-amine" 4PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-1-[(2R)-2-(2-methoxyethoxy)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 4PF "Create component" 2015-05-01 RCSB 4PF "Initial release" 2015-07-15 RCSB #