data_K5Y # _chem_comp.id K5Y _chem_comp.name salmeterol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H37 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 415.566 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5Y _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 6MXT _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 K5Y CAG C1 C 0 1 Y N N -6.331 -0.027 42.068 11.506 0.932 0.550 CAG K5Y 1 K5Y CAE C2 C 0 1 Y N N -5.902 1.162 42.651 12.741 1.069 -0.055 CAE K5Y 2 K5Y CAD C3 C 0 1 Y N N -4.838 1.155 43.545 13.324 -0.013 -0.689 CAD K5Y 3 K5Y CAF C4 C 0 1 Y N N -4.207 -0.042 43.857 12.672 -1.231 -0.717 CAF K5Y 4 K5Y CAH C5 C 0 1 Y N N -4.635 -1.231 43.276 11.437 -1.368 -0.112 CAH K5Y 5 K5Y CAZ C6 C 0 1 Y N N -5.699 -1.226 42.381 10.854 -0.287 0.521 CAZ K5Y 6 K5Y CAV C7 C 0 1 N N N -6.124 -2.418 41.805 9.507 -0.436 1.180 CAV K5Y 7 K5Y CAQ C8 C 0 1 N N N -6.489 -3.420 42.909 8.405 -0.112 0.169 CAQ K5Y 8 K5Y CAP C9 C 0 1 N N N -7.736 -2.937 43.656 7.038 -0.263 0.839 CAP K5Y 9 K5Y CAU C10 C 0 1 N N N -8.156 -3.980 44.691 5.936 0.061 -0.173 CAU K5Y 10 K5Y OAY O1 O 0 1 N N N -8.708 -5.118 44.030 4.659 -0.081 0.452 OAY K5Y 11 K5Y CAT C11 C 0 1 N N N -9.656 -5.740 44.900 3.555 0.201 -0.410 CAT K5Y 12 K5Y CAO C12 C 0 1 N N N -10.357 -6.869 44.149 2.246 0.018 0.360 CAO K5Y 13 K5Y CAM C13 C 0 1 N N N -11.034 -6.288 42.905 1.064 0.320 -0.563 CAM K5Y 14 K5Y CAL C14 C 0 1 N N N -11.797 -7.394 42.170 -0.245 0.137 0.207 CAL K5Y 15 K5Y CAN C15 C 0 1 N N N -12.779 -6.775 41.173 -1.427 0.439 -0.717 CAN K5Y 16 K5Y CAS C16 C 0 1 N N N -12.115 -6.614 39.800 -2.736 0.256 0.054 CAS K5Y 17 K5Y NAX N1 N 0 1 N N N -13.066 -6.072 38.812 -3.871 0.546 -0.833 NAX K5Y 18 K5Y CAW C17 C 0 1 N N N -12.467 -6.023 37.470 -5.147 0.380 -0.125 CAW K5Y 19 K5Y CBD C18 C 0 1 N N R -13.319 -5.149 36.542 -6.303 0.690 -1.079 CBD K5Y 20 K5Y OAC O2 O 0 1 N N N -14.650 -5.665 36.541 -6.188 2.035 -1.546 OAC K5Y 21 K5Y CBB C19 C 0 1 Y N N -12.791 -5.206 35.260 -7.613 0.520 -0.354 CBB K5Y 22 K5Y CAK C20 C 0 1 Y N N -11.531 -4.671 34.995 -8.298 -0.678 -0.438 CAK K5Y 23 K5Y CAJ C21 C 0 1 Y N N -13.525 -5.808 34.246 -8.123 1.560 0.400 CAJ K5Y 24 K5Y CAI C22 C 0 1 Y N N -13.000 -5.871 32.961 -9.324 1.407 1.067 CAI K5Y 25 K5Y CBA C23 C 0 1 Y N N -11.748 -5.335 32.704 -10.016 0.208 0.980 CBA K5Y 26 K5Y OAB O3 O 0 1 N N N -11.196 -5.375 31.461 -11.198 0.056 1.634 OAB K5Y 27 K5Y CBC C24 C 0 1 Y N N -11.004 -4.734 33.710 -9.499 -0.836 0.226 CBC K5Y 28 K5Y CAR C25 C 0 1 N N N -9.751 -4.205 33.429 -10.249 -2.139 0.129 CAR K5Y 29 K5Y OAA O4 O 0 1 N N N -8.783 -5.256 33.475 -9.518 -3.049 -0.696 OAA K5Y 30 K5Y H1 H1 H 0 1 N N N -7.156 -0.019 41.371 11.052 1.775 1.049 H1 K5Y 31 K5Y H2 H2 H 0 1 N N N -6.397 2.091 42.408 13.251 2.021 -0.033 H2 K5Y 32 K5Y H3 H3 H 0 1 N N N -4.503 2.078 43.996 14.289 0.095 -1.163 H3 K5Y 33 K5Y H4 H4 H 0 1 N N N -3.381 -0.050 44.553 13.127 -2.076 -1.213 H4 K5Y 34 K5Y H5 H5 H 0 1 N N N -4.140 -2.159 43.520 10.927 -2.320 -0.134 H5 K5Y 35 K5Y H6 H6 H 0 1 N N N -7.007 -2.227 41.177 9.386 -1.460 1.533 H6 K5Y 36 K5Y H7 H7 H 0 1 N N N -5.316 -2.834 41.185 9.438 0.249 2.025 H7 K5Y 37 K5Y H8 H8 H 0 1 N N N -6.691 -4.403 42.458 8.526 0.913 -0.183 H8 K5Y 38 K5Y H9 H9 H 0 1 N N N -5.650 -3.506 43.616 8.474 -0.797 -0.675 H9 K5Y 39 K5Y H10 H10 H 0 1 N N N -7.512 -1.988 44.164 6.917 -1.288 1.191 H10 K5Y 40 K5Y H11 H11 H 0 1 N N N -8.555 -2.784 42.938 6.969 0.422 1.683 H11 K5Y 41 K5Y H12 H12 H 0 1 N N N -7.278 -4.288 45.277 6.057 1.085 -0.525 H12 K5Y 42 K5Y H13 H13 H 0 1 N N N -8.911 -3.545 45.363 6.005 -0.624 -1.017 H13 K5Y 43 K5Y H14 H14 H 0 1 N N N -9.136 -6.149 45.779 3.626 1.228 -0.768 H14 K5Y 44 K5Y H15 H15 H 0 1 N N N -10.399 -4.998 45.226 3.575 -0.482 -1.260 H15 K5Y 45 K5Y H16 H16 H 0 1 N N N -11.114 -7.332 44.800 2.175 -1.009 0.718 H16 K5Y 46 K5Y H17 H17 H 0 1 N N N -9.619 -7.627 43.848 2.227 0.701 1.210 H17 K5Y 47 K5Y H18 H18 H 0 1 N N N -10.270 -5.864 42.237 1.135 1.347 -0.921 H18 K5Y 48 K5Y H19 H19 H 0 1 N N N -11.737 -5.497 43.206 1.084 -0.363 -1.413 H19 K5Y 49 K5Y H20 H20 H 0 1 N N N -12.352 -8.001 42.900 -0.316 -0.890 0.565 H20 K5Y 50 K5Y H21 H21 H 0 1 N N N -11.083 -8.033 41.630 -0.264 0.820 1.057 H21 K5Y 51 K5Y H22 H22 H 0 1 N N N -13.095 -5.788 41.541 -1.356 1.466 -1.074 H22 K5Y 52 K5Y H23 H23 H 0 1 N N N -13.658 -7.429 41.076 -1.407 -0.244 -1.566 H23 K5Y 53 K5Y H24 H24 H 0 1 N N N -11.759 -7.596 39.455 -2.807 -0.771 0.411 H24 K5Y 54 K5Y H25 H25 H 0 1 N N N -11.261 -5.926 39.892 -2.755 0.939 0.904 H25 K5Y 55 K5Y H26 H26 H 0 1 N N N -13.329 -5.147 39.086 -3.839 -0.030 -1.661 H26 K5Y 56 K5Y H28 H28 H 0 1 N N N -12.411 -7.042 37.060 -5.235 -0.646 0.231 H28 K5Y 57 K5Y H29 H29 H 0 1 N N N -11.454 -5.600 37.539 -5.184 1.064 0.723 H29 K5Y 58 K5Y H30 H30 H 0 1 N N N -13.312 -4.117 36.922 -6.266 0.006 -1.928 H30 K5Y 59 K5Y H31 H31 H 0 1 N N N -15.007 -5.624 37.421 -6.212 2.699 -0.843 H31 K5Y 60 K5Y H32 H32 H 0 1 N N N -10.964 -4.207 35.789 -7.895 -1.490 -1.024 H32 K5Y 61 K5Y H33 H33 H 0 1 N N N -14.499 -6.225 34.455 -7.584 2.493 0.468 H33 K5Y 62 K5Y H34 H34 H 0 1 N N N -13.565 -6.335 32.166 -9.722 2.220 1.656 H34 K5Y 63 K5Y H35 H35 H 0 1 N N N -10.341 -4.961 31.480 -11.971 0.313 1.115 H35 K5Y 64 K5Y H36 H36 H 0 1 N N N -9.498 -3.438 34.176 -10.366 -2.566 1.125 H36 K5Y 65 K5Y H37 H37 H 0 1 N N N -9.758 -3.753 32.426 -11.232 -1.961 -0.308 H37 K5Y 66 K5Y H38 H38 H 0 1 N N N -7.922 -4.903 33.284 -9.943 -3.911 -0.803 H38 K5Y 67 # # 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 K5Y OAB CBA SING N N 1 K5Y CBA CAI DOUB Y N 2 K5Y CBA CBC SING Y N 3 K5Y CAI CAJ SING Y N 4 K5Y CAR OAA SING N N 5 K5Y CAR CBC SING N N 6 K5Y CBC CAK DOUB Y N 7 K5Y CAJ CBB DOUB Y N 8 K5Y CAK CBB SING Y N 9 K5Y CBB CBD SING N N 10 K5Y OAC CBD SING N N 11 K5Y CBD CAW SING N N 12 K5Y CAW NAX SING N N 13 K5Y NAX CAS SING N N 14 K5Y CAS CAN SING N N 15 K5Y CAN CAL SING N N 16 K5Y CAV CAZ SING N N 17 K5Y CAV CAQ SING N N 18 K5Y CAG CAZ DOUB Y N 19 K5Y CAG CAE SING Y N 20 K5Y CAL CAM SING N N 21 K5Y CAZ CAH SING Y N 22 K5Y CAE CAD DOUB Y N 23 K5Y CAM CAO SING N N 24 K5Y CAQ CAP SING N N 25 K5Y CAH CAF DOUB Y N 26 K5Y CAD CAF SING Y N 27 K5Y CAP CAU SING N N 28 K5Y OAY CAU SING N N 29 K5Y OAY CAT SING N N 30 K5Y CAO CAT SING N N 31 K5Y CAG H1 SING N N 32 K5Y CAE H2 SING N N 33 K5Y CAD H3 SING N N 34 K5Y CAF H4 SING N N 35 K5Y CAH H5 SING N N 36 K5Y CAV H6 SING N N 37 K5Y CAV H7 SING N N 38 K5Y CAQ H8 SING N N 39 K5Y CAQ H9 SING N N 40 K5Y CAP H10 SING N N 41 K5Y CAP H11 SING N N 42 K5Y CAU H12 SING N N 43 K5Y CAU H13 SING N N 44 K5Y CAT H14 SING N N 45 K5Y CAT H15 SING N N 46 K5Y CAO H16 SING N N 47 K5Y CAO H17 SING N N 48 K5Y CAM H18 SING N N 49 K5Y CAM H19 SING N N 50 K5Y CAL H20 SING N N 51 K5Y CAL H21 SING N N 52 K5Y CAN H22 SING N N 53 K5Y CAN H23 SING N N 54 K5Y CAS H24 SING N N 55 K5Y CAS H25 SING N N 56 K5Y NAX H26 SING N N 57 K5Y CAW H28 SING N N 58 K5Y CAW H29 SING N N 59 K5Y CBD H30 SING N N 60 K5Y OAC H31 SING N N 61 K5Y CAK H32 SING N N 62 K5Y CAJ H33 SING N N 63 K5Y CAI H34 SING N N 64 K5Y OAB H35 SING N N 65 K5Y CAR H36 SING N N 66 K5Y CAR H37 SING N N 67 K5Y OAA H38 SING N N 68 # # 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 K5Y SMILES ACDLabs 12.01 "c1c(cccc1)CCCCOCCCCCCNCC(O)c2cc(c(cc2)O)CO" K5Y InChI InChI 1.03 "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1" K5Y InChIKey InChI 1.03 GIIZNNXWQWCKIB-VWLOTQADSA-N K5Y SMILES_CANONICAL CACTVS 3.385 "OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc2ccccc2" K5Y SMILES CACTVS 3.385 "OCc1cc(ccc1O)[CH](O)CNCCCCCCOCCCCc2ccccc2" K5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCCCOCCCCCCNC[C@@H](c2ccc(c(c2)CO)O)O" K5Y SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(c(c2)CO)O)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 K5Y "SYSTEMATIC NAME" ACDLabs 12.01 "2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol" K5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(hydroxymethyl)-4-[(1~{R})-1-oxidanyl-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K5Y "Create component" 2018-11-01 RCSB K5Y "Initial release" 2018-11-14 RCSB K5Y "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K5Y _pdbx_chem_comp_synonyms.name "2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##