data_8D7 # _chem_comp.id 8D7 _chem_comp.name "(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H29 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-24 _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 279.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8D7 _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 5UL5 _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 8D7 C16 C1 C 0 1 Y N N -38.472 134.865 9.253 1.400 -0.404 0.159 C16 8D7 1 8D7 C10 C2 C 0 1 Y N N -38.766 134.973 12.003 1.436 2.042 1.453 C10 8D7 2 8D7 C8 C3 C 0 1 Y N N -39.381 135.760 9.833 0.216 0.288 0.366 C8 8D7 3 8D7 C7 C4 C 0 1 N N N -40.109 136.600 7.629 -2.141 0.535 0.180 C7 8D7 4 8D7 C6 C5 C 0 1 N N N -44.666 136.320 8.012 -4.794 -3.682 0.445 C6 8D7 5 8D7 C5 C6 C 0 1 N N N -43.196 136.253 7.563 -4.683 -2.321 -0.247 C5 8D7 6 8D7 O1 O1 O 0 1 N N N -35.505 133.693 9.014 4.712 -0.507 1.533 O1 8D7 7 8D7 C13 C7 C 0 1 N N R -36.675 133.041 9.503 3.883 -0.624 0.375 C13 8D7 8 8D7 C14 C8 C 0 1 N N N -37.242 132.286 8.300 4.613 -0.036 -0.835 C14 8D7 9 8D7 C15 C9 C 0 1 N N N -36.256 131.216 7.822 5.854 -0.876 -1.139 C15 8D7 10 8D7 N N1 N 0 1 N N N -35.025 131.752 7.220 6.555 -0.312 -2.301 N 8D7 11 8D7 C12 C10 C 0 1 Y N N -37.707 134.014 10.061 2.597 0.128 0.600 C12 8D7 12 8D7 C11 C11 C 0 1 Y N N -37.863 134.093 11.436 2.615 1.350 1.246 C11 8D7 13 8D7 C9 C12 C 0 1 Y N N -39.536 135.803 11.208 0.237 1.514 1.015 C9 8D7 14 8D7 O O2 O 0 1 N N N -40.156 136.603 9.063 -0.962 -0.233 -0.067 O 8D7 15 8D7 C3 C13 C 0 1 N N N -41.078 137.648 7.125 -3.359 -0.206 -0.375 C3 8D7 16 8D7 C4 C14 C 0 1 N N N -42.478 137.558 7.755 -3.556 -1.512 0.399 C4 8D7 17 8D7 C2 C15 C 0 1 N N N -40.477 139.049 7.327 -4.603 0.670 -0.222 C2 8D7 18 8D7 C1 C16 C 0 1 N N N -41.380 140.210 6.877 -4.465 1.911 -1.107 C1 8D7 19 8D7 C C17 C 0 1 N N N -40.730 141.544 6.971 -5.761 2.722 -1.054 C 8D7 20 8D7 H1 H1 H 0 1 N N N -38.361 134.831 8.179 1.386 -1.361 -0.342 H1 8D7 21 8D7 H2 H2 H 0 1 N N N -38.871 135.013 13.077 1.452 2.997 1.959 H2 8D7 22 8D7 H3 H3 H 0 1 N N N -40.400 135.610 7.248 -2.262 0.680 1.254 H3 8D7 23 8D7 H4 H4 H 0 1 N N N -39.091 136.839 7.289 -2.052 1.505 -0.309 H4 8D7 24 8D7 H5 H5 H 0 1 N N N -45.144 135.343 7.851 -5.597 -4.258 -0.015 H5 8D7 25 8D7 H6 H6 H 0 1 N N N -44.712 136.579 9.080 -3.853 -4.221 0.340 H6 8D7 26 8D7 H7 H7 H 0 1 N N N -45.194 137.087 7.426 -5.013 -3.535 1.502 H7 8D7 27 8D7 H8 H8 H 0 1 N N N -43.164 135.986 6.496 -4.464 -2.468 -1.305 H8 8D7 28 8D7 H9 H9 H 0 1 N N N -42.682 135.478 8.150 -5.624 -1.782 -0.142 H9 8D7 29 8D7 H10 H10 H 0 1 N N N -35.099 134.186 9.718 4.949 0.403 1.757 H10 8D7 30 8D7 H11 H11 H 0 1 N N N -36.409 132.315 10.286 3.662 -1.675 0.191 H11 8D7 31 8D7 H12 H12 H 0 1 N N N -37.428 132.997 7.482 3.948 -0.044 -1.699 H12 8D7 32 8D7 H13 H13 H 0 1 N N N -38.187 131.803 8.589 4.912 0.989 -0.616 H13 8D7 33 8D7 H14 H14 H 0 1 N N N -36.763 130.591 7.072 6.519 -0.868 -0.276 H14 8D7 34 8D7 H15 H15 H 0 1 N N N -35.975 130.596 8.686 5.555 -1.901 -1.358 H15 8D7 35 8D7 H16 H16 H 0 1 N N N -34.436 130.996 6.935 6.786 0.658 -2.148 H16 8D7 36 8D7 H17 H17 H 0 1 N N N -35.259 132.310 6.424 7.379 -0.850 -2.523 H17 8D7 37 8D7 H19 H19 H 0 1 N N N -37.269 133.456 12.075 3.551 1.764 1.590 H19 8D7 38 8D7 H20 H20 H 0 1 N N N -40.251 136.478 11.656 -0.683 2.055 1.178 H20 8D7 39 8D7 H21 H21 H 0 1 N N N -41.197 137.497 6.042 -3.199 -0.430 -1.429 H21 8D7 40 8D7 H22 H22 H 0 1 N N N -42.374 137.730 8.836 -3.818 -1.286 1.433 H22 8D7 41 8D7 H23 H23 H 0 1 N N N -43.098 138.353 7.315 -2.633 -2.091 0.376 H23 8D7 42 8D7 H24 H24 H 0 1 N N N -39.539 139.104 6.756 -5.485 0.105 -0.524 H24 8D7 43 8D7 H25 H25 H 0 1 N N N -40.262 139.178 8.398 -4.706 0.976 0.819 H25 8D7 44 8D7 H26 H26 H 0 1 N N N -42.279 140.216 7.511 -3.638 2.523 -0.747 H26 8D7 45 8D7 H27 H27 H 0 1 N N N -41.671 140.038 5.830 -4.269 1.604 -2.134 H27 8D7 46 8D7 H28 H28 H 0 1 N N N -41.433 142.320 6.634 -6.588 2.109 -1.414 H28 8D7 47 8D7 H29 H29 H 0 1 N N N -40.442 141.739 8.015 -5.956 3.028 -0.027 H29 8D7 48 8D7 H30 H30 H 0 1 N N N -39.833 141.561 6.334 -5.662 3.605 -1.684 H30 8D7 49 # 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 8D7 C1 C SING N N 1 8D7 C1 C2 SING N N 2 8D7 C3 C2 SING N N 3 8D7 C3 C7 SING N N 4 8D7 C3 C4 SING N N 5 8D7 N C15 SING N N 6 8D7 C5 C4 SING N N 7 8D7 C5 C6 SING N N 8 8D7 C7 O SING N N 9 8D7 C15 C14 SING N N 10 8D7 C14 C13 SING N N 11 8D7 O1 C13 SING N N 12 8D7 O C8 SING N N 13 8D7 C16 C8 DOUB Y N 14 8D7 C16 C12 SING Y N 15 8D7 C13 C12 SING N N 16 8D7 C8 C9 SING Y N 17 8D7 C12 C11 DOUB Y N 18 8D7 C9 C10 DOUB Y N 19 8D7 C11 C10 SING Y N 20 8D7 C16 H1 SING N N 21 8D7 C10 H2 SING N N 22 8D7 C7 H3 SING N N 23 8D7 C7 H4 SING N N 24 8D7 C6 H5 SING N N 25 8D7 C6 H6 SING N N 26 8D7 C6 H7 SING N N 27 8D7 C5 H8 SING N N 28 8D7 C5 H9 SING N N 29 8D7 O1 H10 SING N N 30 8D7 C13 H11 SING N N 31 8D7 C14 H12 SING N N 32 8D7 C14 H13 SING N N 33 8D7 C15 H14 SING N N 34 8D7 C15 H15 SING N N 35 8D7 N H16 SING N N 36 8D7 N H17 SING N N 37 8D7 C11 H19 SING N N 38 8D7 C9 H20 SING N N 39 8D7 C3 H21 SING N N 40 8D7 C4 H22 SING N N 41 8D7 C4 H23 SING N N 42 8D7 C2 H24 SING N N 43 8D7 C2 H25 SING N N 44 8D7 C1 H26 SING N N 45 8D7 C1 H27 SING N N 46 8D7 C H28 SING N N 47 8D7 C H29 SING N N 48 8D7 C H30 SING N N 49 # 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 8D7 SMILES ACDLabs 12.01 "c1c(cccc1C(O)CCN)OCC(CCC)CCC" 8D7 InChI InChI 1.03 "InChI=1S/C17H29NO2/c1-3-6-14(7-4-2)13-20-16-9-5-8-15(12-16)17(19)10-11-18/h5,8-9,12,14,17,19H,3-4,6-7,10-11,13,18H2,1-2H3/t17-/m1/s1" 8D7 InChIKey InChI 1.03 LNRJYZXFMPBCCV-QGZVFWFLSA-N 8D7 SMILES_CANONICAL CACTVS 3.385 "CCCC(CCC)COc1cccc(c1)[C@H](O)CCN" 8D7 SMILES CACTVS 3.385 "CCCC(CCC)COc1cccc(c1)[CH](O)CCN" 8D7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCC(CCC)COc1cccc(c1)[C@@H](CCN)O" 8D7 SMILES "OpenEye OEToolkits" 2.0.6 "CCCC(CCC)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 8D7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol" 8D7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R})-3-azanyl-1-[3-(2-propylpentoxy)phenyl]propan-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 8D7 "Create component" 2017-01-24 RCSB 8D7 "Initial release" 2017-05-17 RCSB #