data_L5B # _chem_comp.id L5B _chem_comp.name "6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H30 Cl2 F N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2019-11-22 _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 554.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5B _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 6SBO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 L5B C4 C1 C 0 1 Y N N 44.174 4.061 16.508 2.488 -2.515 -0.729 C4 L5B 1 L5B C5 C2 C 0 1 Y N N 41.854 4.325 15.830 4.156 -1.674 0.812 C5 L5B 2 L5B C6 C3 C 0 1 Y N N 42.936 3.490 16.172 2.997 -1.480 0.056 C6 L5B 3 L5B C7 C4 C 0 1 N N N 42.787 2.009 16.224 2.330 -0.161 0.097 C7 L5B 4 L5B C8 C5 C 0 1 N N N 40.483 3.785 15.467 4.660 -0.560 1.691 C8 L5B 5 L5B C9 C6 C 0 1 N N N 42.148 1.358 15.212 3.080 0.957 -0.082 C9 L5B 6 L5B C10 C7 C 0 1 N N N 40.430 2.975 14.161 5.352 0.512 0.864 C10 L5B 7 L5B C11 C8 C 0 1 N N N 41.636 2.054 13.976 4.546 0.826 -0.392 C11 L5B 8 L5B C12 C9 C 0 1 N N N 43.411 7.738 16.296 5.001 -5.208 -0.069 C12 L5B 9 L5B C14 C10 C 0 1 Y N N 43.383 1.366 17.425 0.872 -0.062 0.328 C14 L5B 10 L5B C15 C11 C 0 1 Y N N 41.940 -0.123 15.239 2.462 2.286 0.026 C15 L5B 11 L5B C1 C12 C 0 1 Y N N 44.333 5.434 16.500 3.132 -3.720 -0.765 C1 L5B 12 L5B C2 C13 C 0 1 Y N N 43.270 6.268 16.167 4.301 -3.910 -0.022 C2 L5B 13 L5B C3 C14 C 0 1 Y N N 42.038 5.705 15.830 4.809 -2.872 0.766 C3 L5B 14 L5B O13 O1 O 0 1 N N N 44.531 8.118 16.871 4.512 -6.209 -0.828 O13 L5B 15 L5B C16 C15 C 0 1 Y N N 40.937 -0.730 15.999 2.201 3.036 -1.128 C16 L5B 16 L5B C17 C16 C 0 1 Y N N 40.673 -2.083 15.902 1.621 4.284 -1.018 C17 L5B 17 L5B C18 C17 C 0 1 Y N N 41.435 -2.842 15.040 1.299 4.793 0.229 C18 L5B 18 L5B C19 C18 C 0 1 Y N N 42.464 -2.293 14.307 1.555 4.057 1.375 C19 L5B 19 L5B C20 C19 C 0 1 Y N N 42.714 -0.937 14.407 2.128 2.807 1.281 C20 L5B 20 L5B CL1 CL1 CL 0 0 N N N 41.043 -4.522 14.818 0.570 6.364 0.358 CL1 L5B 21 L5B CL2 CL2 CL 0 0 N N N 39.967 0.194 17.087 2.605 2.399 -2.691 CL2 L5B 22 L5B C23 C20 C 0 1 Y N N 43.011 1.789 18.698 -0.023 -0.578 -0.611 C23 L5B 23 L5B C24 C21 C 0 1 Y N N 43.642 1.282 19.820 -1.380 -0.484 -0.392 C24 L5B 24 L5B C25 C22 C 0 1 Y N N 44.627 0.308 19.682 -1.859 0.125 0.761 C25 L5B 25 L5B C26 C23 C 0 1 Y N N 45.000 -0.131 18.423 -0.972 0.640 1.697 C26 L5B 26 L5B C27 C24 C 0 1 Y N N 44.381 0.396 17.302 0.387 0.544 1.488 C27 L5B 27 L5B O28 O2 O 0 1 N N N 45.345 -0.159 20.761 -3.198 0.217 0.973 O28 L5B 28 L5B C29 C25 C 0 1 N N S 45.227 0.639 21.971 -4.054 -0.229 -0.081 C29 L5B 29 L5B C30 C26 C 0 1 N N N 46.313 0.259 22.945 -5.465 0.376 0.082 C30 L5B 30 L5B N31 N1 N 0 1 N N N 45.925 1.002 24.152 -6.388 -0.709 -0.342 N31 L5B 31 L5B C32 C27 C 0 1 N N N 44.475 1.268 24.014 -5.777 -1.944 0.213 C32 L5B 32 L5B C33 C28 C 0 1 N N N 44.016 0.514 22.789 -4.259 -1.755 0.005 C33 L5B 33 L5B C34 C29 C 0 1 N N N 46.177 0.177 25.340 -7.735 -0.496 0.205 C34 L5B 34 L5B C35 C30 C 0 1 N N N 45.787 0.835 26.649 -8.710 -1.480 -0.445 C35 L5B 35 L5B C36 C31 C 0 1 N N N 46.665 2.034 27.018 -10.113 -1.259 0.124 C36 L5B 36 L5B F37 F1 F 0 1 N N N 47.814 1.513 27.501 -11.004 -2.158 -0.471 F37 L5B 37 L5B O38 O3 O 0 1 N N N 42.584 8.507 15.852 6.016 -5.375 0.576 O38 L5B 38 L5B H1 H1 H 0 1 N N N 45.005 3.425 16.774 1.585 -2.365 -1.303 H1 L5B 39 L5B H2 H2 H 0 1 N N N 39.795 4.638 15.368 3.819 -0.114 2.222 H2 L5B 40 L5B H3 H3 H 0 1 N N N 40.144 3.134 16.287 5.367 -0.965 2.414 H3 L5B 41 L5B H4 H4 H 0 1 N N N 40.393 3.677 13.315 5.455 1.417 1.464 H4 L5B 42 L5B H5 H5 H 0 1 N N N 39.518 2.360 14.167 6.342 0.159 0.575 H5 L5B 43 L5B H6 H6 H 0 1 N N N 41.356 1.279 13.248 4.688 0.025 -1.116 H6 L5B 44 L5B H7 H7 H 0 1 N N N 42.459 2.659 13.568 4.905 1.762 -0.822 H7 L5B 45 L5B H8 H8 H 0 1 N N N 45.291 5.863 16.754 2.738 -4.525 -1.368 H8 L5B 46 L5B H9 H9 H 0 1 N N N 41.214 6.351 15.565 5.712 -3.019 1.340 H9 L5B 47 L5B H10 H10 H 0 1 N N N 44.578 9.067 16.878 5.005 -7.042 -0.827 H10 L5B 48 L5B H11 H11 H 0 1 N N N 39.887 -2.536 16.489 1.418 4.864 -1.906 H11 L5B 49 L5B H12 H12 H 0 1 N N N 43.068 -2.914 13.662 1.297 4.460 2.343 H12 L5B 50 L5B H13 H13 H 0 1 N N N 43.519 -0.500 13.834 2.327 2.234 2.175 H13 L5B 51 L5B H14 H14 H 0 1 N N N 42.223 2.519 18.811 0.349 -1.051 -1.508 H14 L5B 52 L5B H15 H15 H 0 1 N N N 43.371 1.641 20.802 -2.073 -0.883 -1.118 H15 L5B 53 L5B H16 H16 H 0 1 N N N 45.770 -0.881 18.316 -1.348 1.113 2.593 H16 L5B 54 L5B H17 H17 H 0 1 N N N 44.673 0.053 16.321 1.076 0.941 2.219 H17 L5B 55 L5B H18 H18 H 0 1 N N N 45.362 1.699 21.708 -3.633 0.042 -1.050 H18 L5B 56 L5B H19 H19 H 0 1 N N N 46.321 -0.825 23.130 -5.645 0.644 1.122 H19 L5B 57 L5B H20 H20 H 0 1 N N N 47.302 0.576 22.583 -5.581 1.247 -0.563 H20 L5B 58 L5B H22 H22 H 0 1 N N N 44.297 2.346 23.886 -6.007 -2.039 1.274 H22 L5B 59 L5B H23 H23 H 0 1 N N N 43.937 0.911 24.904 -6.131 -2.820 -0.331 H23 L5B 60 L5B H24 H24 H 0 1 N N N 43.147 0.991 22.313 -3.941 -2.233 -0.922 H24 L5B 61 L5B H25 H25 H 0 1 N N N 43.779 -0.536 23.016 -3.707 -2.164 0.851 H25 L5B 62 L5B H26 H26 H 0 1 N N N 45.604 -0.757 25.239 -7.719 -0.658 1.283 H26 L5B 63 L5B H27 H27 H 0 1 N N N 47.252 -0.055 25.377 -8.055 0.525 -0.004 H27 L5B 64 L5B H28 H28 H 0 1 N N N 44.745 1.179 26.569 -8.725 -1.318 -1.523 H28 L5B 65 L5B H29 H29 H 0 1 N N N 45.865 0.087 27.451 -8.389 -2.501 -0.236 H29 L5B 66 L5B H30 H30 H 0 1 N N N 46.867 2.649 26.129 -10.097 -1.421 1.201 H30 L5B 67 L5B H31 H31 H 0 1 N N N 46.171 2.649 27.785 -10.433 -0.238 -0.086 H31 L5B 68 # # 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 L5B C11 C10 SING N N 1 L5B C11 C9 SING N N 2 L5B C10 C8 SING N N 3 L5B C19 C20 DOUB Y N 4 L5B C19 C18 SING Y N 5 L5B C20 C15 SING Y N 6 L5B CL1 C18 SING N N 7 L5B C18 C17 DOUB Y N 8 L5B C9 C15 SING N N 9 L5B C9 C7 DOUB N N 10 L5B C15 C16 DOUB Y N 11 L5B C8 C5 SING N N 12 L5B C5 C3 DOUB Y N 13 L5B C5 C6 SING Y N 14 L5B C3 C2 SING Y N 15 L5B O38 C12 DOUB N N 16 L5B C17 C16 SING Y N 17 L5B C16 CL2 SING N N 18 L5B C2 C12 SING N N 19 L5B C2 C1 DOUB Y N 20 L5B C6 C7 SING N N 21 L5B C6 C4 DOUB Y N 22 L5B C7 C14 SING N N 23 L5B C12 O13 SING N N 24 L5B C1 C4 SING Y N 25 L5B C27 C14 DOUB Y N 26 L5B C27 C26 SING Y N 27 L5B C14 C23 SING Y N 28 L5B C26 C25 DOUB Y N 29 L5B C23 C24 DOUB Y N 30 L5B C25 C24 SING Y N 31 L5B C25 O28 SING N N 32 L5B O28 C29 SING N N 33 L5B C29 C33 SING N N 34 L5B C29 C30 SING N N 35 L5B C33 C32 SING N N 36 L5B C30 N31 SING N N 37 L5B C32 N31 SING N N 38 L5B N31 C34 SING N N 39 L5B C34 C35 SING N N 40 L5B C35 C36 SING N N 41 L5B C36 F37 SING N N 42 L5B C4 H1 SING N N 43 L5B C8 H2 SING N N 44 L5B C8 H3 SING N N 45 L5B C10 H4 SING N N 46 L5B C10 H5 SING N N 47 L5B C11 H6 SING N N 48 L5B C11 H7 SING N N 49 L5B C1 H8 SING N N 50 L5B C3 H9 SING N N 51 L5B O13 H10 SING N N 52 L5B C17 H11 SING N N 53 L5B C19 H12 SING N N 54 L5B C20 H13 SING N N 55 L5B C23 H14 SING N N 56 L5B C24 H15 SING N N 57 L5B C26 H16 SING N N 58 L5B C27 H17 SING N N 59 L5B C29 H18 SING N N 60 L5B C30 H19 SING N N 61 L5B C30 H20 SING N N 62 L5B C32 H22 SING N N 63 L5B C32 H23 SING N N 64 L5B C33 H24 SING N N 65 L5B C33 H25 SING N N 66 L5B C34 H26 SING N N 67 L5B C34 H27 SING N N 68 L5B C35 H28 SING N N 69 L5B C35 H29 SING N N 70 L5B C36 H30 SING N N 71 L5B C36 H31 SING N N 72 # # 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 L5B InChI InChI 1.03 "InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1" L5B InChIKey InChI 1.03 KISZAGQTIXIVAR-VWLOTQADSA-N L5B SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1" L5B SMILES CACTVS 3.385 "OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[CH]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1" L5B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=C(CCCc3c2ccc(c3)C(=O)O)c4ccc(cc4Cl)Cl)O[C@H]5CCN(C5)CCCF" L5B SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2=C(CCCc3c2ccc(c3)C(=O)O)c4ccc(cc4Cl)Cl)OC5CCN(C5)CCCF" # _pdbx_chem_comp_identifier.comp_id L5B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-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 L5B "Create component" 2019-07-22 EBI L5B "Initial release" 2019-11-27 RCSB ##