data_96K # _chem_comp.id 96K _chem_comp.name 6-dipropylamino-1-hexanol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H27 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-25 _chem_comp.pdbx_modified_date 2018-06-08 _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 201.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96K _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 5NRV _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 96K N1 N1 N 0 1 N N N 14.494 -56.075 12.817 1.981 0.001 0.032 N1 96K 1 96K C2 C1 C 0 1 N N N 14.479 -56.507 11.399 0.729 0.513 -0.539 C2 96K 2 96K C3 C2 C 0 1 N N N 14.643 -57.962 11.045 -0.458 -0.057 0.239 C3 96K 3 96K C4 C3 C 0 1 N N N 14.468 -58.330 9.586 -1.764 0.395 -0.419 C4 96K 4 96K C5 C4 C 0 1 N N N 14.221 -59.825 9.253 -2.951 -0.176 0.359 C5 96K 5 96K C6 C5 C 0 1 N N N 13.826 -60.200 7.801 -4.256 0.276 -0.298 C6 96K 6 96K C7 C6 C 0 1 N N N 13.563 -61.679 7.474 -5.444 -0.294 0.480 C7 96K 7 96K C9 C7 C 0 1 N N N 15.781 -55.436 13.144 2.216 -1.391 -0.376 C9 96K 8 96K C10 C8 C 0 1 N N N 15.752 -54.107 13.899 3.382 -1.969 0.428 C10 96K 9 96K C12 C9 C 0 1 N N N 14.309 -57.266 13.729 3.117 0.856 -0.336 C12 96K 10 96K O8 O1 O 0 1 N N N 13.011 -62.505 8.463 -6.663 0.128 -0.134 O8 96K 11 96K C13 C10 C 0 1 N N N 12.956 -57.539 14.294 3.036 2.173 0.437 C13 96K 12 96K C14 C11 C 0 1 N N N 12.780 -58.875 15.024 4.282 3.013 0.148 C14 96K 13 96K C11 C12 C 0 1 N N N 17.005 -53.619 14.592 3.626 -3.418 0.003 C11 96K 14 96K H1 H1 H 0 1 N N N 15.293 -55.966 10.895 0.718 1.601 -0.473 H1 96K 15 96K H2 H2 H 0 1 N N N 13.901 -58.532 11.624 -0.407 -1.146 0.233 H2 96K 16 96K H3 H3 H 0 1 N N N 15.380 -58.020 9.055 -1.815 1.484 -0.413 H3 96K 17 96K H4 H4 H 0 1 N N N 13.413 -60.176 9.911 -2.899 -1.265 0.354 H4 96K 18 96K H5 H5 H 0 1 N N N 14.641 -59.862 7.144 -4.308 1.365 -0.293 H5 96K 19 96K H6 H6 H 0 1 N N N 12.907 -59.645 7.560 -4.289 -0.084 -1.326 H6 96K 20 96K H7 H7 H 0 1 N N N 12.877 -61.702 6.615 -5.392 -1.383 0.475 H7 96K 21 96K H8 H8 H 0 1 N N N 14.528 -62.122 7.185 -5.411 0.066 1.508 H8 96K 22 96K H9 H9 H 0 1 N N N 16.353 -56.148 13.757 1.318 -1.981 -0.189 H9 96K 23 96K H10 H10 H 0 1 N N N 15.465 -53.332 13.173 4.280 -1.379 0.241 H10 96K 24 96K H11 H11 H 0 1 N N N 14.607 -58.158 13.159 4.050 0.347 -0.090 H11 96K 25 96K H12 H12 H 0 1 N N N 12.906 -63.384 8.119 -7.459 -0.197 0.308 H12 96K 26 96K H13 H13 H 0 1 N N N 12.722 -56.735 15.007 2.148 2.723 0.126 H13 96K 27 96K H14 H14 H 0 1 N N N 11.747 -58.959 15.392 5.170 2.463 0.459 H14 96K 28 96K H15 H15 H 0 1 N N N 12.990 -59.702 14.330 4.340 3.221 -0.920 H15 96K 29 96K H16 H16 H 0 1 N N N 13.477 -58.923 15.873 4.224 3.951 0.699 H16 96K 30 96K H17 H17 H 0 1 N N N 16.803 -52.654 15.080 3.867 -3.449 -1.060 H17 96K 31 96K H18 H18 H 0 1 N N N 17.316 -54.355 15.348 4.457 -3.830 0.576 H18 96K 32 96K H19 H19 H 0 1 N N N 17.808 -53.493 13.851 2.729 -4.008 0.190 H19 96K 33 96K H20 H20 H 0 1 N N N 13.513 -56.187 10.982 0.657 0.212 -1.585 H20 96K 34 96K H21 H21 H 0 1 N N N 15.656 -58.266 11.347 -0.426 0.303 1.267 H21 96K 35 96K H22 H22 H 0 1 N N N 13.609 -57.760 9.202 -1.796 0.035 -1.447 H22 96K 36 96K H23 H23 H 0 1 N N N 15.148 -60.368 9.489 -2.918 0.184 1.388 H23 96K 37 96K H24 H24 H 0 1 N N N 16.310 -55.262 12.195 2.456 -1.422 -1.439 H24 96K 38 96K H25 H25 H 0 1 N N N 14.972 -54.194 14.670 3.142 -1.938 1.491 H25 96K 39 96K H26 H26 H 0 1 N N N 14.993 -57.130 14.580 3.086 1.060 -1.406 H26 96K 40 96K H27 H27 H 0 1 N N N 12.235 -57.514 13.464 2.978 1.965 1.505 H27 96K 41 # 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 96K C7 C6 SING N N 1 96K C7 O8 SING N N 2 96K C6 C5 SING N N 3 96K C5 C4 SING N N 4 96K C4 C3 SING N N 5 96K C3 C2 SING N N 6 96K C2 N1 SING N N 7 96K N1 C9 SING N N 8 96K N1 C12 SING N N 9 96K C9 C10 SING N N 10 96K C12 C13 SING N N 11 96K C10 C11 SING N N 12 96K C13 C14 SING N N 13 96K C2 H1 SING N N 14 96K C3 H2 SING N N 15 96K C4 H3 SING N N 16 96K C5 H4 SING N N 17 96K C6 H5 SING N N 18 96K C6 H6 SING N N 19 96K C7 H7 SING N N 20 96K C7 H8 SING N N 21 96K C9 H9 SING N N 22 96K C10 H10 SING N N 23 96K C12 H11 SING N N 24 96K O8 H12 SING N N 25 96K C13 H13 SING N N 26 96K C14 H14 SING N N 27 96K C14 H15 SING N N 28 96K C14 H16 SING N N 29 96K C11 H17 SING N N 30 96K C11 H18 SING N N 31 96K C11 H19 SING N N 32 96K C2 H20 SING N N 33 96K C3 H21 SING N N 34 96K C4 H22 SING N N 35 96K C5 H23 SING N N 36 96K C9 H24 SING N N 37 96K C10 H25 SING N N 38 96K C12 H26 SING N N 39 96K C13 H27 SING N N 40 # 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 96K InChI InChI 1.03 "InChI=1S/C12H27NO/c1-3-9-13(10-4-2)11-7-5-6-8-12-14/h14H,3-12H2,1-2H3" 96K InChIKey InChI 1.03 NGLYVCQIAOHIJE-UHFFFAOYSA-N 96K SMILES_CANONICAL CACTVS 3.385 "CCCN(CCC)CCCCCCO" 96K SMILES CACTVS 3.385 "CCCN(CCC)CCCCCCO" 96K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN(CCC)CCCCCCO" 96K SMILES "OpenEye OEToolkits" 2.0.6 "CCCN(CCC)CCCCCCO" # 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 96K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(dipropylamino)hexan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 96K "Create component" 2017-04-25 EBI 96K "Initial release" 2018-06-13 RCSB #