data_OLM # _chem_comp.id OLM _chem_comp.name Olmesartan _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-18 _chem_comp.pdbx_modified_date 2015-10-02 _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 446.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OLM _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 4ZUD _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 OLM C4 C1 C 0 1 Y N N -38.457 63.365 29.082 1.696 1.857 -0.103 C4 OLM 1 OLM C3 C2 C 0 1 Y N N -39.090 64.377 28.362 0.496 1.792 0.574 C3 OLM 2 OLM O3 O1 O 0 1 N N N -46.837 65.303 26.157 -5.415 -2.295 -0.588 O3 OLM 3 OLM C2 C3 C 0 1 Y N N -40.480 64.412 28.223 -0.026 0.567 0.947 C2 OLM 4 OLM O2 O2 O 0 1 N N N -42.661 63.038 25.258 -1.600 -2.356 1.440 O2 OLM 5 OLM C1 C4 C 0 1 N N N -40.992 65.501 27.482 -1.337 0.502 1.686 C1 OLM 6 OLM O1 O3 O 0 1 N N N -41.944 64.919 24.460 -3.103 -3.072 -0.032 O1 OLM 7 OLM C20 C5 C 0 1 N N N -42.758 66.654 31.824 -3.463 4.828 1.893 C20 OLM 8 OLM C19 C6 C 0 1 N N N -42.366 66.102 30.471 -3.722 3.345 1.619 C19 OLM 9 OLM C18 C7 C 0 1 N N N -43.248 66.847 29.497 -2.858 2.886 0.442 C18 OLM 10 OLM C15 C8 C 0 1 Y N N -43.398 66.051 28.173 -3.112 1.426 0.172 C15 OLM 11 OLM N6 N1 N 0 1 Y N N -44.607 65.823 27.667 -4.022 0.952 -0.641 N6 OLM 12 OLM C16 C9 C 0 1 Y N N -44.446 65.136 26.546 -3.974 -0.380 -0.643 C16 OLM 13 OLM C22 C10 C 0 1 N N N -45.637 64.676 25.668 -4.856 -1.299 -1.447 C22 OLM 14 OLM C23 C11 C 0 1 N N N -45.441 65.138 24.215 -4.026 -1.976 -2.540 C23 OLM 15 OLM C24 C12 C 0 1 N N N -45.801 63.138 25.749 -5.984 -0.490 -2.090 C24 OLM 16 OLM C17 C13 C 0 1 Y N N -43.136 64.940 26.359 -2.980 -0.762 0.215 C17 OLM 17 OLM C21 C14 C 0 1 N N N -42.571 64.284 25.337 -2.570 -2.134 0.529 C21 OLM 18 OLM N1 N2 N 0 1 Y N N -42.461 65.501 27.376 -2.437 0.402 0.723 N1 OLM 19 OLM C7 C15 C 0 1 Y N N -41.235 63.386 28.813 0.652 -0.601 0.644 C7 OLM 20 OLM C6 C16 C 0 1 Y N N -40.598 62.367 29.534 1.854 -0.548 -0.032 C6 OLM 21 OLM C5 C17 C 0 1 Y N N -39.204 62.344 29.672 2.384 0.684 -0.411 C5 OLM 22 OLM C8 C18 C 0 1 Y N N -38.569 61.328 30.405 3.671 0.747 -1.144 C8 OLM 23 OLM C9 C19 C 0 1 Y N N -38.978 61.134 31.733 3.774 1.492 -2.315 C9 OLM 24 OLM C10 C20 C 0 1 Y N N -38.395 60.151 32.530 4.974 1.548 -2.994 C10 OLM 25 OLM C11 C21 C 0 1 Y N N -37.384 59.349 32.008 6.081 0.865 -2.519 C11 OLM 26 OLM C12 C22 C 0 1 Y N N -36.959 59.530 30.691 5.998 0.121 -1.360 C12 OLM 27 OLM C13 C23 C 0 1 Y N N -37.543 60.510 29.881 4.795 0.059 -0.657 C13 OLM 28 OLM C14 C24 C 0 1 Y N N -37.093 60.646 28.632 4.702 -0.731 0.589 C14 OLM 29 OLM N5 N3 N 0 1 Y N N -37.752 60.367 27.521 5.701 -1.441 1.171 N5 OLM 30 OLM N4 N4 N 0 1 Y N N -37.002 60.651 26.635 5.128 -2.010 2.321 N4 OLM 31 OLM N3 N5 N 0 1 Y N N -35.872 61.115 27.122 3.897 -1.629 2.353 N3 OLM 32 OLM N2 N6 N 0 1 Y N N -35.908 61.125 28.297 3.635 -0.875 1.347 N2 OLM 33 OLM H1 H1 H 0 1 N N N -37.382 63.371 29.184 2.100 2.815 -0.398 H1 OLM 34 OLM H2 H2 H 0 1 N N N -38.493 65.151 27.902 -0.038 2.700 0.813 H2 OLM 35 OLM H3 H3 H 0 1 N N N -46.989 65.038 27.057 -6.034 -1.946 0.068 H3 OLM 36 OLM H4 H4 H 0 1 N N N -42.204 62.736 24.482 -1.363 -3.278 1.613 H4 OLM 37 OLM H5 H5 H 0 1 N N N -40.570 65.461 26.467 -1.345 -0.371 2.338 H5 OLM 38 OLM H6 H6 H 0 1 N N N -40.678 66.434 27.973 -1.461 1.404 2.286 H6 OLM 39 OLM H7 H7 H 0 1 N N N -42.161 66.165 32.607 -3.716 5.411 1.008 H7 OLM 40 OLM H8 H8 H 0 1 N N N -42.573 67.738 31.845 -4.079 5.155 2.731 H8 OLM 41 OLM H9 H9 H 0 1 N N N -43.826 66.461 32.003 -2.411 4.975 2.136 H9 OLM 42 OLM H10 H10 H 0 1 N N N -42.557 65.020 30.421 -3.469 2.762 2.504 H10 OLM 43 OLM H11 H11 H 0 1 N N N -41.304 66.297 30.263 -4.774 3.199 1.376 H11 OLM 44 OLM H12 H12 H 0 1 N N N -42.799 67.827 29.280 -3.111 3.469 -0.443 H12 OLM 45 OLM H13 H13 H 0 1 N N N -44.242 66.991 29.947 -1.805 3.033 0.685 H13 OLM 46 OLM H14 H14 H 0 1 N N N -45.328 66.232 24.190 -3.690 -1.227 -3.257 H14 OLM 47 OLM H15 H15 H 0 1 N N N -44.539 64.666 23.799 -3.161 -2.462 -2.090 H15 OLM 48 OLM H16 H16 H 0 1 N N N -46.316 64.846 23.616 -4.637 -2.720 -3.051 H16 OLM 49 OLM H17 H17 H 0 1 N N N -45.939 62.838 26.798 -6.576 -0.008 -1.312 H17 OLM 50 OLM H18 H18 H 0 1 N N N -46.679 62.832 25.162 -5.558 0.270 -2.746 H18 OLM 51 OLM H19 H19 H 0 1 N N N -44.901 62.652 25.344 -6.622 -1.155 -2.672 H19 OLM 52 OLM H20 H20 H 0 1 N N N -42.310 63.382 28.711 0.240 -1.555 0.938 H20 OLM 53 OLM H21 H21 H 0 1 N N N -41.191 61.588 29.990 2.382 -1.460 -0.268 H21 OLM 54 OLM H22 H22 H 0 1 N N N -39.758 61.757 32.145 2.915 2.027 -2.692 H22 OLM 55 OLM H23 H23 H 0 1 N N N -38.726 60.012 33.549 5.050 2.127 -3.903 H23 OLM 56 OLM H24 H24 H 0 1 N N N -36.928 58.586 32.622 7.016 0.915 -3.059 H24 OLM 57 OLM H25 H25 H 0 1 N N N -36.171 58.907 30.293 6.865 -0.410 -0.995 H25 OLM 58 OLM H26 H26 H 0 1 N N N -38.678 59.998 27.439 6.615 -1.536 0.859 H26 OLM 59 # 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 OLM C23 C22 SING N N 1 OLM O1 C21 DOUB N N 2 OLM O2 C21 SING N N 3 OLM C21 C17 SING N N 4 OLM C22 C24 SING N N 5 OLM C22 O3 SING N N 6 OLM C22 C16 SING N N 7 OLM C17 C16 DOUB Y N 8 OLM C17 N1 SING Y N 9 OLM C16 N6 SING Y N 10 OLM N4 N3 DOUB Y N 11 OLM N4 N5 SING Y N 12 OLM N3 N2 SING Y N 13 OLM N1 C1 SING N N 14 OLM N1 C15 SING Y N 15 OLM C1 C2 SING N N 16 OLM N5 C14 SING Y N 17 OLM N6 C15 DOUB Y N 18 OLM C15 C18 SING N N 19 OLM C2 C3 DOUB Y N 20 OLM C2 C7 SING Y N 21 OLM N2 C14 DOUB Y N 22 OLM C3 C4 SING Y N 23 OLM C14 C13 SING N N 24 OLM C7 C6 DOUB Y N 25 OLM C4 C5 DOUB Y N 26 OLM C18 C19 SING N N 27 OLM C6 C5 SING Y N 28 OLM C5 C8 SING N N 29 OLM C13 C8 DOUB Y N 30 OLM C13 C12 SING Y N 31 OLM C8 C9 SING Y N 32 OLM C19 C20 SING N N 33 OLM C12 C11 DOUB Y N 34 OLM C9 C10 DOUB Y N 35 OLM C11 C10 SING Y N 36 OLM C4 H1 SING N N 37 OLM C3 H2 SING N N 38 OLM O3 H3 SING N N 39 OLM O2 H4 SING N N 40 OLM C1 H5 SING N N 41 OLM C1 H6 SING N N 42 OLM C20 H7 SING N N 43 OLM C20 H8 SING N N 44 OLM C20 H9 SING N N 45 OLM C19 H10 SING N N 46 OLM C19 H11 SING N N 47 OLM C18 H12 SING N N 48 OLM C18 H13 SING N N 49 OLM C23 H14 SING N N 50 OLM C23 H15 SING N N 51 OLM C23 H16 SING N N 52 OLM C24 H17 SING N N 53 OLM C24 H18 SING N N 54 OLM C24 H19 SING N N 55 OLM C7 H20 SING N N 56 OLM C6 H21 SING N N 57 OLM C9 H22 SING N N 58 OLM C10 H23 SING N N 59 OLM C11 H24 SING N N 60 OLM C12 H25 SING N N 61 OLM N5 H26 SING N N 62 # 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 OLM SMILES ACDLabs 12.01 "c1c(ccc(c1)Cn2c(CCC)nc(C(O)(C)C)c2C(O)=O)c3ccccc3c4nnnn4" OLM InChI InChI 1.03 "InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)" OLM InChIKey InChI 1.03 VTRAEEWXHOVJFV-UHFFFAOYSA-N OLM SMILES_CANONICAL CACTVS 3.385 "CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(O)=O)C(C)(C)O" OLM SMILES CACTVS 3.385 "CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(O)=O)C(C)(C)O" OLM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)O)C(C)(C)O" OLM SMILES "OpenEye OEToolkits" 1.9.2 "CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)O)C(C)(C)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 OLM "SYSTEMATIC NAME" ACDLabs 12.01 ;4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid ; OLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(2-oxidanylpropan-2-yl)-2-propyl-3-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OLM "Create component" 2015-05-18 RCSB OLM "Initial release" 2015-10-07 RCSB #