data_7OS # _chem_comp.id 7OS _chem_comp.name "(2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 F4 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-28 _chem_comp.pdbx_modified_date 2017-06-02 _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 549.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7OS _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 5TZY _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 7OS O3 O1 O 0 1 N N N -24.110 -8.514 42.895 6.661 0.053 0.727 O3 7OS 1 7OS C7 C1 C 0 1 N N S -25.942 -9.071 28.974 -7.278 -0.342 0.932 C7 7OS 2 7OS C6 C2 C 0 1 N N R -26.318 -9.974 30.184 -6.058 -0.943 0.230 C6 7OS 3 7OS C5 C3 C 0 1 Y N N -25.101 -9.944 32.377 -3.908 0.323 0.058 C5 7OS 4 7OS C4 C4 C 0 1 Y N N -25.156 -10.420 31.068 -5.217 0.164 -0.351 C4 7OS 5 7OS C3 C5 C 0 1 Y N N -24.151 -11.278 30.635 -5.755 1.020 -1.293 C3 7OS 6 7OS C2 C6 C 0 1 Y N N -23.118 -11.653 31.479 -4.984 2.036 -1.824 C2 7OS 7 7OS C1 C7 C 0 1 Y N N -23.048 -11.172 32.787 -3.671 2.202 -1.416 C1 7OS 8 7OS O1 O2 O 0 1 N N N -27.282 -7.117 29.316 -9.248 -1.156 2.178 O1 7OS 9 7OS O2 O3 O 0 1 N N N -24.068 -9.742 34.480 -1.842 1.463 -0.056 O2 7OS 10 7OS C8 C8 C 0 1 N N N -27.072 -8.112 28.578 -8.120 -1.449 1.512 C8 7OS 11 7OS C9 C9 C 0 1 N N N -24.666 -8.252 29.179 -6.814 0.588 2.054 C9 7OS 12 7OS C10 C10 C 0 1 N N N -27.352 -11.066 29.807 -6.523 -1.874 -0.892 C10 7OS 13 7OS C11 C11 C 0 1 N N N -28.816 -10.759 29.733 -6.278 -3.373 -0.713 C11 7OS 14 7OS C12 C12 C 0 1 N N N -28.302 -11.679 30.790 -5.444 -2.577 -1.718 C12 7OS 15 7OS C13 C13 C 0 1 N N N -21.901 -11.523 33.701 -2.864 3.329 -2.010 C13 7OS 16 7OS C14 C14 C 0 1 N N N -22.232 -11.351 35.180 -1.373 3.073 -1.778 C14 7OS 17 7OS C15 C15 C 0 1 N N R -23.007 -10.064 35.424 -1.171 2.700 -0.304 C15 7OS 18 7OS C16 C16 C 0 1 N N N -23.644 -9.952 36.813 0.322 2.544 -0.012 C16 7OS 19 7OS C17 C17 C 0 1 N N N -25.044 -10.548 37.028 0.518 2.146 1.454 C17 7OS 20 7OS C18 C18 C 0 1 N N N -25.639 -9.987 38.319 2.009 1.932 1.725 C18 7OS 21 7OS C19 C19 C 0 1 N N N -23.406 -9.705 39.287 2.388 1.259 -0.572 C19 7OS 22 7OS C20 C20 C 0 1 N N N -22.752 -10.259 38.023 0.909 1.453 -0.911 C20 7OS 23 7OS C21 C21 C 0 1 N N S -25.360 -10.075 40.849 3.916 0.550 1.166 C21 7OS 24 7OS C22 C22 C 0 1 Y N N -24.609 -10.672 42.031 4.407 -0.532 0.240 C22 7OS 25 7OS C23 C23 C 0 1 Y N N -24.013 -9.900 43.040 5.769 -0.730 0.064 C23 7OS 26 7OS C24 C24 C 0 1 Y N N -23.333 -10.481 44.100 6.220 -1.727 -0.789 C24 7OS 27 7OS C25 C25 C 0 1 Y N N -23.230 -11.858 44.182 5.312 -2.521 -1.462 C25 7OS 28 7OS C26 C26 C 0 1 Y N N -23.808 -12.610 43.198 3.953 -2.323 -1.286 C26 7OS 29 7OS C27 C27 C 0 1 Y N N -24.488 -12.062 42.129 3.502 -1.332 -0.431 C27 7OS 30 7OS C28 C28 C 0 1 N N N -25.106 -7.741 43.333 8.048 -0.207 0.498 C28 7OS 31 7OS C29 C29 C 0 1 N N N -26.867 -10.303 40.896 3.999 0.059 2.613 C29 7OS 32 7OS F3 F1 F 0 1 N N N -25.918 -8.382 44.167 8.820 0.683 1.252 F3 7OS 33 7OS F1 F2 F 0 1 N N N -25.824 -7.338 42.300 8.345 -1.520 0.878 F1 7OS 34 7OS F2 F3 F 0 1 N N N -24.650 -6.656 43.947 8.336 -0.038 -0.861 F2 7OS 35 7OS F F4 F 0 1 N N N -23.718 -13.965 43.282 3.066 -3.100 -1.945 F 7OS 36 7OS N N1 N 0 1 N N N -24.747 -10.359 39.472 2.522 0.879 0.840 N 7OS 37 7OS C C30 C 0 1 Y N N -24.058 -10.309 33.221 -3.128 1.344 -0.476 C 7OS 38 7OS O O4 O 0 1 N N N -27.730 -8.395 27.547 -7.779 -2.601 1.379 O 7OS 39 7OS H1 H1 H 0 1 N N N -25.767 -9.739 28.118 -7.869 0.223 0.211 H1 7OS 40 7OS H2 H2 H 0 1 N N N -26.891 -9.297 30.835 -5.468 -1.509 0.950 H2 7OS 41 7OS H3 H3 H 0 1 N N N -25.876 -9.285 32.739 -3.490 -0.343 0.797 H3 7OS 42 7OS H4 H4 H 0 1 N N N -24.176 -11.658 29.624 -6.779 0.894 -1.615 H4 7OS 43 7OS H5 H5 H 0 1 N N N -22.355 -12.328 31.119 -5.407 2.703 -2.560 H5 7OS 44 7OS H6 H6 H 0 1 N N N -28.013 -6.616 28.973 -9.755 -1.900 2.532 H6 7OS 45 7OS H7 H7 H 0 1 N N N -23.841 -8.922 29.464 -6.223 0.022 2.774 H7 7OS 46 7OS H8 H8 H 0 1 N N N -24.410 -7.733 28.244 -6.206 1.389 1.634 H8 7OS 47 7OS H9 H9 H 0 1 N N N -24.830 -7.512 29.976 -7.683 1.016 2.553 H9 7OS 48 7OS H10 H10 H 0 1 N N N -26.994 -11.758 29.031 -7.433 -1.570 -1.408 H10 7OS 49 7OS H11 H11 H 0 1 N N N -29.182 -9.758 30.006 -5.786 -3.697 0.205 H11 7OS 50 7OS H12 H12 H 0 1 N N N -29.420 -11.157 28.904 -7.028 -4.057 -1.111 H12 7OS 51 7OS H13 H13 H 0 1 N N N -28.289 -11.356 31.841 -5.645 -2.736 -2.777 H13 7OS 52 7OS H14 H14 H 0 1 N N N -28.527 -12.755 30.740 -4.403 -2.377 -1.462 H14 7OS 53 7OS H15 H15 H 0 1 N N N -21.624 -12.573 33.525 -3.059 3.389 -3.081 H15 7OS 54 7OS H16 H16 H 0 1 N N N -21.048 -10.873 33.456 -3.149 4.268 -1.536 H16 7OS 55 7OS H17 H17 H 0 1 N N N -22.840 -12.205 35.513 -1.038 2.253 -2.414 H17 7OS 56 7OS H18 H18 H 0 1 N N N -21.295 -11.321 35.756 -0.805 3.974 -2.010 H18 7OS 57 7OS H19 H19 H 0 1 N N N -22.270 -9.250 35.363 -1.591 3.479 0.333 H19 7OS 58 7OS H20 H20 H 0 1 N N N -23.823 -8.871 36.912 0.831 3.489 -0.203 H20 7OS 59 7OS H21 H21 H 0 1 N N N -25.691 -10.282 36.179 0.141 2.939 2.100 H21 7OS 60 7OS H22 H22 H 0 1 N N N -24.970 -11.643 37.103 -0.025 1.222 1.656 H22 7OS 61 7OS H23 H23 H 0 1 N N N -25.711 -8.892 38.247 2.549 2.860 1.536 H23 7OS 62 7OS H24 H24 H 0 1 N N N -26.642 -10.410 38.477 2.150 1.635 2.764 H24 7OS 63 7OS H25 H25 H 0 1 N N N -22.768 -9.920 40.157 2.805 0.473 -1.201 H25 7OS 64 7OS H26 H26 H 0 1 N N N -23.537 -8.617 39.188 2.926 2.190 -0.750 H26 7OS 65 7OS H27 H27 H 0 1 N N N -22.628 -11.348 38.121 0.372 0.518 -0.747 H27 7OS 66 7OS H28 H28 H 0 1 N N N -21.768 -9.789 37.882 0.811 1.751 -1.955 H28 7OS 67 7OS H29 H29 H 0 1 N N N -25.246 -8.988 40.976 4.536 1.438 1.048 H29 7OS 68 7OS H30 H30 H 0 1 N N N -22.884 -9.859 44.861 7.279 -1.882 -0.927 H30 7OS 69 7OS H31 H31 H 0 1 N N N -22.706 -12.327 45.002 5.662 -3.297 -2.126 H31 7OS 70 7OS H32 H32 H 0 1 N N N -24.923 -12.701 41.375 2.442 -1.181 -0.290 H32 7OS 71 7OS H33 H33 H 0 1 N N N -27.240 -10.082 41.907 3.379 -0.830 2.731 H33 7OS 72 7OS H34 H34 H 0 1 N N N -27.361 -9.640 40.170 5.033 -0.185 2.856 H34 7OS 73 7OS H35 H35 H 0 1 N N N -27.087 -11.351 40.645 3.644 0.841 3.283 H35 7OS 74 # 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 7OS O C8 DOUB N N 1 7OS C8 C7 SING N N 2 7OS C8 O1 SING N N 3 7OS C7 C9 SING N N 4 7OS C7 C6 SING N N 5 7OS C11 C10 SING N N 6 7OS C11 C12 SING N N 7 7OS C10 C6 SING N N 8 7OS C10 C12 SING N N 9 7OS C6 C4 SING N N 10 7OS C3 C4 DOUB Y N 11 7OS C3 C2 SING Y N 12 7OS C4 C5 SING Y N 13 7OS C2 C1 DOUB Y N 14 7OS C5 C DOUB Y N 15 7OS C1 C SING Y N 16 7OS C1 C13 SING N N 17 7OS C O2 SING N N 18 7OS C13 C14 SING N N 19 7OS O2 C15 SING N N 20 7OS C14 C15 SING N N 21 7OS C15 C16 SING N N 22 7OS C16 C17 SING N N 23 7OS C16 C20 SING N N 24 7OS C17 C18 SING N N 25 7OS C20 C19 SING N N 26 7OS C18 N SING N N 27 7OS C19 N SING N N 28 7OS N C21 SING N N 29 7OS C21 C29 SING N N 30 7OS C21 C22 SING N N 31 7OS C22 C27 DOUB Y N 32 7OS C22 C23 SING Y N 33 7OS C27 C26 SING Y N 34 7OS F1 C28 SING N N 35 7OS O3 C23 SING N N 36 7OS O3 C28 SING N N 37 7OS C23 C24 DOUB Y N 38 7OS C26 F SING N N 39 7OS C26 C25 DOUB Y N 40 7OS C28 F2 SING N N 41 7OS C28 F3 SING N N 42 7OS C24 C25 SING Y N 43 7OS C7 H1 SING N N 44 7OS C6 H2 SING N N 45 7OS C5 H3 SING N N 46 7OS C3 H4 SING N N 47 7OS C2 H5 SING N N 48 7OS O1 H6 SING N N 49 7OS C9 H7 SING N N 50 7OS C9 H8 SING N N 51 7OS C9 H9 SING N N 52 7OS C10 H10 SING N N 53 7OS C11 H11 SING N N 54 7OS C11 H12 SING N N 55 7OS C12 H13 SING N N 56 7OS C12 H14 SING N N 57 7OS C13 H15 SING N N 58 7OS C13 H16 SING N N 59 7OS C14 H17 SING N N 60 7OS C14 H18 SING N N 61 7OS C15 H19 SING N N 62 7OS C16 H20 SING N N 63 7OS C17 H21 SING N N 64 7OS C17 H22 SING N N 65 7OS C18 H23 SING N N 66 7OS C18 H24 SING N N 67 7OS C19 H25 SING N N 68 7OS C19 H26 SING N N 69 7OS C20 H27 SING N N 70 7OS C20 H28 SING N N 71 7OS C21 H29 SING N N 72 7OS C24 H30 SING N N 73 7OS C25 H31 SING N N 74 7OS C27 H32 SING N N 75 7OS C29 H33 SING N N 76 7OS C29 H34 SING N N 77 7OS C29 H35 SING N N 78 # 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 7OS SMILES ACDLabs 12.01 "O(c5c(C(C)N4CCC(C3Oc2cc(C(C(C)C(O)=O)C1CC1)ccc2CC3)CC4)cc(cc5)F)C(F)(F)F" 7OS InChI InChI 1.03 "InChI=1S/C30H35F4NO4/c1-17(29(36)37)28(21-4-5-21)22-6-3-19-7-9-25(38-27(19)15-22)20-11-13-35(14-12-20)18(2)24-16-23(31)8-10-26(24)39-30(32,33)34/h3,6,8,10,15-18,20-21,25,28H,4-5,7,9,11-14H2,1-2H3,(H,36,37)/t17-,18-,25+,28-/m0/s1" 7OS InChIKey InChI 1.03 ADYYYLTWZYYGNX-LJYIQKJHSA-N 7OS SMILES_CANONICAL CACTVS 3.385 "C[C@@H]([C@@H](C1CC1)c2ccc3CC[C@@H](Oc3c2)C4CCN(CC4)[C@@H](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O" 7OS SMILES CACTVS 3.385 "C[CH]([CH](C1CC1)c2ccc3CC[CH](Oc3c2)C4CCN(CC4)[CH](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O" 7OS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)[C@H]3CCc4ccc(cc4O3)[C@H](C5CC5)[C@H](C)C(=O)O" 7OS SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)C3CCc4ccc(cc4O3)C(C5CC5)C(C)C(=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 7OS "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid" 7OS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R})-3-cyclopropyl-3-[(2~{R})-2-[1-[(1~{S})-1-[5-fluoranyl-2-(trifluoromethyloxy)phenyl]ethyl]piperidin-4-yl]-3,4-dihydro-2~{H}-chromen-7-yl]-2-methyl-propanoic 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 7OS "Create component" 2016-11-28 RCSB 7OS "Initial release" 2017-06-07 RCSB #