data_LSN # _chem_comp.id LSN _chem_comp.name "[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Losartan _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-01 _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 422.911 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSN _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 5X23 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LSN CL CL1 CL 0 0 N N N 26.202 6.239 28.578 -4.300 -2.223 -2.391 CL LSN 1 LSN C17 C1 C 0 1 Y N N 25.938 7.592 29.674 -3.557 -1.173 -1.225 C17 LSN 2 LSN C15 C2 C 0 1 Y N N 24.804 8.666 29.553 -2.940 -1.558 -0.091 C15 LSN 3 LSN C16 C3 C 0 1 N N N 23.775 8.853 28.438 -2.765 -2.972 0.401 C16 LSN 4 LSN O O1 O 0 1 N N N 24.193 9.747 27.414 -3.878 -3.331 1.222 O LSN 5 LSN N6 N1 N 0 1 Y N N 26.935 8.010 30.639 -3.491 0.165 -1.299 N6 LSN 6 LSN C18 C4 C 0 1 Y N N 26.373 9.155 31.295 -2.862 0.624 -0.251 C18 LSN 7 LSN C19 C5 C 0 1 N N N 27.162 9.868 32.382 -2.582 2.076 0.039 C19 LSN 8 LSN C20 C6 C 0 1 N N N 27.770 8.869 33.379 -3.740 2.668 0.845 C20 LSN 9 LSN C21 C7 C 0 1 N N N 26.891 7.667 33.741 -3.455 4.142 1.139 C21 LSN 10 LSN C22 C8 C 0 1 N N N 27.128 7.193 35.151 -4.613 4.734 1.945 C22 LSN 11 LSN N5 N2 N 0 1 Y N N 25.270 9.653 30.466 -2.501 -0.418 0.528 N5 LSN 12 LSN C12 C9 C 0 1 N N N 24.478 10.799 30.664 -1.772 -0.343 1.797 C12 LSN 13 LSN C11 C10 C 0 1 Y N N 25.071 11.779 29.664 -0.290 -0.409 1.530 C11 LSN 14 LSN C10 C11 C 0 1 Y N N 26.579 11.981 29.488 0.424 0.756 1.316 C10 LSN 15 LSN C9 C12 C 0 1 Y N N 27.031 13.174 28.625 1.781 0.701 1.070 C9 LSN 16 LSN C13 C13 C 0 1 Y N N 24.033 12.805 29.340 0.351 -1.635 1.505 C13 LSN 17 LSN C14 C14 C 0 1 Y N N 24.477 13.941 28.493 1.708 -1.702 1.261 C14 LSN 18 LSN C8 C15 C 0 1 Y N N 25.910 14.051 28.018 2.432 -0.531 1.038 C8 LSN 19 LSN C7 C16 C 0 1 Y N N 26.238 15.352 27.284 3.889 -0.597 0.775 C7 LSN 20 LSN C6 C17 C 0 1 Y N N 25.597 16.574 27.855 4.720 -1.329 1.619 C6 LSN 21 LSN C5 C18 C 0 1 Y N N 25.979 17.902 27.265 6.077 -1.388 1.370 C5 LSN 22 LSN C4 C19 C 0 1 Y N N 27.120 18.000 26.280 6.619 -0.721 0.285 C4 LSN 23 LSN C3 C20 C 0 1 Y N N 27.875 16.775 25.812 5.809 0.010 -0.561 C3 LSN 24 LSN C2 C21 C 0 1 Y N N 27.542 15.479 26.525 4.438 0.075 -0.328 C2 LSN 25 LSN C1 C22 C 0 1 Y N N 28.185 14.218 25.965 3.564 0.859 -1.234 C1 LSN 26 LSN N1 N3 N 0 1 Y N N 27.447 13.198 25.242 2.236 1.014 -1.130 N1 LSN 27 LSN N4 N4 N 0 1 Y N N 29.510 13.793 26.361 3.942 1.544 -2.296 N4 LSN 28 LSN N3 N5 N 0 1 Y N N 29.513 12.631 25.729 2.891 2.083 -2.812 N3 LSN 29 LSN N2 N6 N 0 1 Y N N 28.373 12.281 25.098 1.861 1.769 -2.106 N2 LSN 30 LSN H1 H1 H 0 1 N N N 22.849 9.245 28.883 -2.709 -3.649 -0.452 H1 LSN 31 LSN H2 H2 H 0 1 N N N 23.576 7.872 27.982 -1.846 -3.043 0.982 H2 LSN 32 LSN H3 H3 H 0 1 N N N 23.511 9.817 26.757 -3.832 -4.231 1.575 H3 LSN 33 LSN H6 H6 H 0 1 N N N 27.973 10.446 31.915 -1.659 2.160 0.613 H6 LSN 34 LSN H7 H7 H 0 1 N N N 26.490 10.550 32.923 -2.477 2.620 -0.900 H7 LSN 35 LSN H8 H8 H 0 1 N N N 28.704 8.485 32.944 -4.662 2.584 0.271 H8 LSN 36 LSN H9 H9 H 0 1 N N N 27.995 9.414 34.308 -3.844 2.124 1.783 H9 LSN 37 LSN H10 H10 H 0 1 N N N 25.835 7.956 33.637 -2.532 4.227 1.713 H10 LSN 38 LSN H11 H11 H 0 1 N N N 27.115 6.843 33.048 -3.350 4.686 0.201 H11 LSN 39 LSN H12 H12 H 0 1 N N N 26.477 6.332 35.363 -4.410 5.784 2.155 H12 LSN 40 LSN H13 H13 H 0 1 N N N 28.180 6.894 35.265 -5.536 4.650 1.371 H13 LSN 41 LSN H14 H14 H 0 1 N N N 26.900 8.007 35.855 -4.718 4.190 2.884 H14 LSN 42 LSN H15 H15 H 0 1 N N N 24.571 11.175 31.694 -2.009 0.596 2.297 H15 LSN 43 LSN H16 H16 H 0 1 N N N 23.420 10.595 30.443 -2.064 -1.178 2.433 H16 LSN 44 LSN H17 H17 H 0 1 N N N 27.294 11.316 29.949 -0.081 1.710 1.340 H17 LSN 45 LSN H18 H18 H 0 1 N N N 28.076 13.387 28.453 2.338 1.611 0.902 H18 LSN 46 LSN H19 H19 H 0 1 N N N 23.018 12.725 29.701 -0.211 -2.541 1.677 H19 LSN 47 LSN H20 H20 H 0 1 N N N 23.765 14.702 28.211 2.207 -2.659 1.242 H20 LSN 48 LSN H21 H21 H 0 1 N N N 24.884 16.506 28.663 4.304 -1.851 2.467 H21 LSN 49 LSN H22 H22 H 0 1 N N N 25.435 18.791 27.547 6.719 -1.957 2.026 H22 LSN 50 LSN H23 H23 H 0 1 N N N 27.404 18.970 25.900 7.681 -0.773 0.099 H23 LSN 51 LSN H24 H24 H 0 1 N N N 28.606 16.821 25.019 6.238 0.529 -1.406 H24 LSN 52 LSN H4 H4 H 0 1 N N N 30.320 12.041 25.719 2.880 2.643 -3.603 H4 LSN 53 # # 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 LSN N2 N1 DOUB Y N 1 LSN N2 N3 SING Y N 2 LSN N1 C1 SING Y N 3 LSN N3 N4 SING Y N 4 LSN C3 C4 SING Y N 5 LSN C3 C2 DOUB Y N 6 LSN C1 N4 DOUB Y N 7 LSN C1 C2 SING N N 8 LSN C4 C5 DOUB Y N 9 LSN C2 C7 SING Y N 10 LSN C5 C6 SING Y N 11 LSN C7 C6 DOUB Y N 12 LSN C7 C8 SING N N 13 LSN O C16 SING N N 14 LSN C8 C14 DOUB Y N 15 LSN C8 C9 SING Y N 16 LSN C16 C15 SING N N 17 LSN C14 C13 SING Y N 18 LSN CL C17 SING N N 19 LSN C9 C10 DOUB Y N 20 LSN C13 C11 DOUB Y N 21 LSN C10 C11 SING Y N 22 LSN C15 C17 DOUB Y N 23 LSN C15 N5 SING Y N 24 LSN C11 C12 SING N N 25 LSN C17 N6 SING Y N 26 LSN N5 C12 SING N N 27 LSN N5 C18 SING Y N 28 LSN N6 C18 DOUB Y N 29 LSN C18 C19 SING N N 30 LSN C19 C20 SING N N 31 LSN C20 C21 SING N N 32 LSN C21 C22 SING N N 33 LSN C16 H1 SING N N 34 LSN C16 H2 SING N N 35 LSN O H3 SING N N 36 LSN C19 H6 SING N N 37 LSN C19 H7 SING N N 38 LSN C20 H8 SING N N 39 LSN C20 H9 SING N N 40 LSN C21 H10 SING N N 41 LSN C21 H11 SING N N 42 LSN C22 H12 SING N N 43 LSN C22 H13 SING N N 44 LSN C22 H14 SING N N 45 LSN C12 H15 SING N N 46 LSN C12 H16 SING N N 47 LSN C10 H17 SING N N 48 LSN C9 H18 SING N N 49 LSN C13 H19 SING N N 50 LSN C14 H20 SING N N 51 LSN C6 H21 SING N N 52 LSN C5 H22 SING N N 53 LSN C4 H23 SING N N 54 LSN C3 H24 SING N N 55 LSN N3 H4 SING N N 56 # # 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 LSN InChI InChI 1.03 "InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)" LSN InChIKey InChI 1.03 PSIFNNKUMBGKDQ-UHFFFAOYSA-N LSN SMILES_CANONICAL CACTVS 3.385 "CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4" LSN SMILES CACTVS 3.385 "CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4" LSN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl" LSN SMILES "OpenEye OEToolkits" 2.0.6 "CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl" # _pdbx_chem_comp_identifier.comp_id LSN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[2-butyl-5-chloranyl-3-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LSN "Create component" 2017-02-01 PDBJ LSN "Initial release" 2017-10-25 RCSB LSN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LSN _pdbx_chem_comp_synonyms.name Losartan _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##