data_8E4 # _chem_comp.id 8E4 _chem_comp.name "(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H27 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-26 _chem_comp.pdbx_modified_date 2017-05-12 _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 281.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8E4 _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 5ULG _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 8E4 C9 C1 C 0 1 N N N -43.319 135.994 7.637 5.984 0.036 -0.403 C9 8E4 1 8E4 C7 C2 C 0 1 N N S -41.099 137.224 7.137 3.488 0.023 -0.299 C7 8E4 2 8E4 C5 C3 C 0 1 Y N N -39.380 135.402 9.891 -0.111 0.779 -0.084 C5 8E4 3 8E4 C1 C4 C 0 1 N N N -37.234 131.999 8.278 -4.444 -0.604 0.349 C1 8E4 4 8E4 C15 C5 C 0 1 Y N N -37.809 133.768 11.477 -2.534 1.965 0.526 C15 8E4 5 8E4 O2 O1 O 0 1 N N N -40.847 140.948 6.653 2.321 -3.498 0.282 O2 8E4 6 8E4 C12 C6 C 0 1 N N N -41.028 139.596 6.235 2.271 -2.158 -0.212 C12 8E4 7 8E4 C11 C7 C 0 1 N N N -40.442 138.605 7.214 3.458 -1.366 0.342 C11 8E4 8 8E4 C8 C8 C 0 1 N N N -42.478 137.241 7.829 4.753 0.761 0.143 C8 8E4 9 8E4 C10 C9 C 0 1 N N N -44.749 136.146 8.169 7.249 0.774 0.039 C10 8E4 10 8E4 C6 C10 C 0 1 N N N -40.110 136.212 7.686 2.255 0.814 0.141 C6 8E4 11 8E4 O1 O2 O 0 1 N N N -40.149 136.253 9.122 1.079 0.196 -0.384 O1 8E4 12 8E4 C4 C11 C 0 1 Y N N -38.470 134.510 9.302 -1.293 0.228 -0.557 C4 8E4 13 8E4 C13 C12 C 0 1 Y N N -39.495 135.474 11.268 -0.147 1.923 0.700 C13 8E4 14 8E4 C14 C13 C 0 1 Y N N -38.699 134.661 12.053 -1.358 2.513 1.003 C14 8E4 15 8E4 C3 C14 C 0 1 Y N N -37.697 133.659 10.100 -2.503 0.819 -0.246 C3 8E4 16 8E4 C2 C15 C 0 1 N N R -36.691 132.669 9.527 -3.787 0.221 -0.759 C2 8E4 17 8E4 O O3 O 0 1 N N N -35.496 133.295 9.081 -4.672 1.268 -1.163 O 8E4 18 8E4 C C16 C 0 1 N N N -36.326 130.870 7.797 -5.681 -1.312 -0.207 C 8E4 19 8E4 N N1 N 0 1 N N N -34.976 131.284 7.506 -6.312 -2.103 0.857 N 8E4 20 8E4 H1 H1 H 0 1 N N N -43.368 135.766 6.562 6.006 -0.984 -0.019 H1 8E4 21 8E4 H2 H2 H 0 1 N N N -42.835 135.160 8.167 5.939 0.013 -1.492 H2 8E4 22 8E4 H3 H3 H 0 1 N N N -41.264 136.992 6.075 3.487 -0.078 -1.384 H3 8E4 23 8E4 H4 H4 H 0 1 N N N -37.320 132.751 7.480 -3.736 -1.346 0.718 H4 8E4 24 8E4 H5 H5 H 0 1 N N N -38.229 131.585 8.500 -4.739 0.055 1.166 H5 8E4 25 8E4 H6 H6 H 0 1 N N N -37.193 133.148 12.111 -3.481 2.428 0.765 H6 8E4 26 8E4 H7 H7 H 0 1 N N N -41.230 141.533 6.009 1.597 -4.059 -0.030 H7 8E4 27 8E4 H8 H8 H 0 1 N N N -42.106 139.399 6.135 2.319 -2.169 -1.301 H8 8E4 28 8E4 H9 H9 H 0 1 N N N -40.539 139.460 5.259 1.341 -1.688 0.107 H9 8E4 29 8E4 H10 H10 H 0 1 N N N -39.369 138.494 7.000 4.385 -1.893 0.113 H10 8E4 30 8E4 H11 H11 H 0 1 N N N -40.574 138.999 8.232 3.355 -1.266 1.423 H11 8E4 31 8E4 H12 H12 H 0 1 N N N -42.314 137.377 8.908 4.799 0.784 1.232 H12 8E4 32 8E4 H13 H13 H 0 1 N N N -43.045 138.097 7.434 4.732 1.781 -0.241 H13 8E4 33 8E4 H14 H14 H 0 1 N N N -45.305 135.212 8.000 7.228 1.794 -0.345 H14 8E4 34 8E4 H15 H15 H 0 1 N N N -44.718 136.365 9.247 7.295 0.797 1.128 H15 8E4 35 8E4 H16 H16 H 0 1 N N N -45.250 136.971 7.642 8.127 0.258 -0.351 H16 8E4 36 8E4 H17 H17 H 0 1 N N N -40.382 135.204 7.338 2.202 0.829 1.230 H17 8E4 37 8E4 H18 H18 H 0 1 N N N -39.097 136.460 7.337 2.327 1.836 -0.233 H18 8E4 38 8E4 H19 H19 H 0 1 N N N -38.366 134.480 8.227 -1.268 -0.663 -1.168 H19 8E4 39 8E4 H20 H20 H 0 1 N N N -40.197 136.156 11.723 0.772 2.351 1.073 H20 8E4 40 8E4 H21 H21 H 0 1 N N N -38.771 134.722 13.129 -1.385 3.409 1.606 H21 8E4 41 8E4 H22 H22 H 0 1 N N N -36.468 131.902 10.283 -3.573 -0.423 -1.613 H22 8E4 42 8E4 H23 H23 H 0 1 N N N -35.083 133.745 9.809 -4.907 1.880 -0.452 H23 8E4 43 8E4 H24 H24 H 0 1 N N N -36.761 130.443 6.882 -6.390 -0.570 -0.576 H24 8E4 44 8E4 H25 H25 H 0 1 N N N -36.290 130.099 8.580 -5.387 -1.970 -1.024 H25 8E4 45 8E4 H26 H26 H 0 1 N N N -34.444 130.495 7.198 -6.537 -1.526 1.654 H26 8E4 46 8E4 H27 H27 H 0 1 N N N -34.988 131.979 6.787 -7.133 -2.581 0.515 H27 8E4 47 # 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 8E4 C12 O2 SING N N 1 8E4 C12 C11 SING N N 2 8E4 C7 C11 SING N N 3 8E4 C7 C6 SING N N 4 8E4 C7 C8 SING N N 5 8E4 N C SING N N 6 8E4 C9 C8 SING N N 7 8E4 C9 C10 SING N N 8 8E4 C6 O1 SING N N 9 8E4 C C1 SING N N 10 8E4 C1 C2 SING N N 11 8E4 O C2 SING N N 12 8E4 O1 C5 SING N N 13 8E4 C4 C5 DOUB Y N 14 8E4 C4 C3 SING Y N 15 8E4 C2 C3 SING N N 16 8E4 C5 C13 SING Y N 17 8E4 C3 C15 DOUB Y N 18 8E4 C13 C14 DOUB Y N 19 8E4 C15 C14 SING Y N 20 8E4 C9 H1 SING N N 21 8E4 C9 H2 SING N N 22 8E4 C7 H3 SING N N 23 8E4 C1 H4 SING N N 24 8E4 C1 H5 SING N N 25 8E4 C15 H6 SING N N 26 8E4 O2 H7 SING N N 27 8E4 C12 H8 SING N N 28 8E4 C12 H9 SING N N 29 8E4 C11 H10 SING N N 30 8E4 C11 H11 SING N N 31 8E4 C8 H12 SING N N 32 8E4 C8 H13 SING N N 33 8E4 C10 H14 SING N N 34 8E4 C10 H15 SING N N 35 8E4 C10 H16 SING N N 36 8E4 C6 H17 SING N N 37 8E4 C6 H18 SING N N 38 8E4 C4 H19 SING N N 39 8E4 C13 H20 SING N N 40 8E4 C14 H21 SING N N 41 8E4 C2 H22 SING N N 42 8E4 O H23 SING N N 43 8E4 C H24 SING N N 44 8E4 C H25 SING N N 45 8E4 N H26 SING N N 46 8E4 N H27 SING N N 47 # 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 8E4 SMILES ACDLabs 12.01 "C(CC(CCO)COc1cccc(c1)C(CCN)O)C" 8E4 InChI InChI 1.03 "InChI=1S/C16H27NO3/c1-2-4-13(8-10-18)12-20-15-6-3-5-14(11-15)16(19)7-9-17/h3,5-6,11,13,16,18-19H,2,4,7-10,12,17H2,1H3/t13-,16+/m0/s1" 8E4 InChIKey InChI 1.03 UARCALHUUKLSEU-XJKSGUPXSA-N 8E4 SMILES_CANONICAL CACTVS 3.385 "CCC[C@@H](CCO)COc1cccc(c1)[C@H](O)CCN" 8E4 SMILES CACTVS 3.385 "CCC[CH](CCO)COc1cccc(c1)[CH](O)CCN" 8E4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC[C@@H](CCO)COc1cccc(c1)[C@@H](CCN)O" 8E4 SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(CCO)COc1cccc(c1)C(CCN)O" # 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 8E4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-({3-[(1R)-3-amino-1-hydroxypropyl]phenoxy}methyl)hexan-1-ol" 8E4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-[[3-[(1~{R})-3-azanyl-1-oxidanyl-propyl]phenoxy]methyl]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 8E4 "Create component" 2017-01-26 RCSB 8E4 "Initial release" 2017-05-17 RCSB #