data_L7P # _chem_comp.id L7P _chem_comp.name "1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 F7 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-08 _chem_comp.pdbx_modified_date 2019-07-05 _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 527.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L7P _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 6NWT _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 L7P C02 C1 C 0 1 N N N -36.270 13.213 13.376 -6.124 0.959 -0.095 C02 L7P 1 L7P C03 C2 C 0 1 Y N N -35.190 12.270 13.937 -4.695 0.484 -0.136 C03 L7P 2 L7P C04 C3 C 0 1 Y N N -35.521 11.195 14.780 -4.382 -0.797 0.282 C04 L7P 3 L7P C05 C4 C 0 1 Y N N -34.522 10.335 15.276 -3.073 -1.237 0.246 C05 L7P 4 L7P C06 C5 C 0 1 Y N N -33.150 10.370 15.055 -2.066 -0.387 -0.214 C06 L7P 5 L7P C07 C6 C 0 1 Y N N -32.857 11.461 14.198 -2.389 0.902 -0.634 C07 L7P 6 L7P C08 C7 C 0 1 Y N N -33.815 12.367 13.661 -3.702 1.329 -0.598 C08 L7P 7 L7P C09 C8 C 0 1 Y N N -32.154 9.390 15.622 -0.658 -0.852 -0.255 C09 L7P 8 L7P C10 C9 C 0 1 Y N N -32.008 9.213 17.021 0.096 -0.697 -1.417 C10 L7P 9 L7P C11 C10 C 0 1 Y N N -31.106 8.316 17.602 1.406 -1.131 -1.449 C11 L7P 10 L7P C12 C11 C 0 1 Y N N -30.273 7.513 16.814 1.969 -1.721 -0.332 C12 L7P 11 L7P C13 C12 C 0 1 N N N -29.309 6.521 17.440 3.400 -2.194 -0.374 C13 L7P 12 L7P C15 C13 C 0 1 N N N -31.221 4.977 17.857 4.262 0.005 -0.909 C15 L7P 13 L7P C16 C14 C 0 1 N N N -31.852 3.663 17.250 5.136 1.149 -0.389 C16 L7P 14 L7P C18 C15 C 0 1 N N N -29.573 2.765 16.969 6.534 -0.448 0.775 C18 L7P 15 L7P C19 C16 C 0 1 N N N -28.996 3.942 17.659 5.660 -1.592 0.254 C19 L7P 16 L7P C20 C17 C 0 1 N N N -31.703 1.364 16.982 7.397 1.750 0.239 C20 L7P 17 L7P C21 C18 C 0 1 Y N N -31.219 0.127 17.685 8.827 1.277 0.197 C21 L7P 18 L7P C22 C19 C 0 1 Y N N -30.751 0.207 18.991 9.590 1.425 -0.951 C22 L7P 19 L7P C23 C20 C 0 1 Y N N -30.293 -0.959 19.630 10.898 0.979 -0.952 C23 L7P 20 L7P C25 C21 C 0 1 Y N N -30.748 -2.245 17.751 10.727 0.269 1.232 C25 L7P 21 L7P C26 C22 C 0 1 Y N N -31.223 -1.115 17.054 9.413 0.690 1.308 C26 L7P 22 L7P C27 C23 C 0 1 Y N N -30.414 7.643 15.446 1.225 -1.877 0.824 C27 L7P 23 L7P C28 C24 C 0 1 Y N N -31.323 8.550 14.879 -0.083 -1.441 0.869 C28 L7P 24 L7P C30 C25 C 0 1 N N N -36.191 13.325 11.803 -6.972 0.109 -1.043 C30 L7P 25 L7P C34 C26 C 0 1 N N N -36.164 14.691 13.896 -6.665 0.825 1.330 C34 L7P 26 L7P F29 F1 F 0 1 N N N -34.960 9.344 16.078 -2.767 -2.488 0.655 F29 L7P 27 L7P F31 F2 F 0 1 N N N -36.264 12.114 11.180 -6.478 0.231 -2.346 F31 L7P 28 L7P F32 F3 F 0 1 N N N -37.193 14.040 11.205 -6.914 -1.232 -0.646 F32 L7P 29 L7P F33 F4 F 0 1 N N N -35.051 13.911 11.340 -8.299 0.550 -1.005 F33 L7P 30 L7P F35 F5 F 0 1 N N N -37.009 15.583 13.287 -5.817 1.499 2.216 F35 L7P 31 L7P F36 F6 F 0 1 N N N -36.460 14.814 15.216 -7.947 1.382 1.397 F36 L7P 32 L7P F37 F7 F 0 1 N N N -34.941 15.275 13.742 -6.726 -0.527 1.681 F37 L7P 33 L7P N14 N1 N 0 1 N N N -29.877 5.104 17.262 4.288 -1.105 0.054 N14 L7P 34 L7P N17 N2 N 0 1 N N N -30.980 2.523 17.626 6.508 0.661 -0.188 N17 L7P 35 L7P N24 N3 N 0 1 Y N N -30.286 -2.166 19.031 11.421 0.420 0.122 N24 L7P 36 L7P O01 O1 O 0 1 N N N -37.556 12.776 13.679 -6.184 2.328 -0.500 O01 L7P 37 L7P H041 H1 H 0 0 N N N -36.553 11.027 15.050 -5.163 -1.454 0.637 H041 L7P 38 L7P H071 H2 H 0 0 N N N -31.822 11.618 13.931 -1.615 1.564 -0.990 H071 L7P 39 L7P H081 H3 H 0 0 N N N -33.471 13.161 13.015 -3.953 2.326 -0.926 H081 L7P 40 L7P H101 H4 H 0 0 N N N -32.630 9.805 17.676 -0.343 -0.237 -2.290 H101 L7P 41 L7P H111 H5 H 0 0 N N N -31.051 8.241 18.678 1.991 -1.011 -2.349 H111 L7P 42 L7P H131 H6 H 0 0 N N N -28.330 6.593 16.944 3.520 -3.045 0.296 H131 L7P 43 L7P H132 H7 H 0 0 N N N -29.194 6.742 18.511 3.654 -2.492 -1.391 H132 L7P 44 L7P H151 H8 H 0 0 N N N -31.837 5.851 17.597 3.238 0.357 -1.030 H151 L7P 45 L7P H152 H9 H 0 0 N N N -31.147 4.894 18.951 4.645 -0.338 -1.870 H152 L7P 46 L7P H162 H10 H 0 0 N N N -31.907 3.746 16.155 5.142 1.962 -1.115 H162 L7P 47 L7P H161 H11 H 0 0 N N N -32.862 3.511 17.657 4.737 1.510 0.559 H161 L7P 48 L7P H181 H12 H 0 0 N N N -28.929 1.885 17.111 6.151 -0.105 1.735 H181 L7P 49 L7P H182 H13 H 0 0 N N N -29.683 2.969 15.894 7.559 -0.800 0.896 H182 L7P 50 L7P H191 H14 H 0 0 N N N -29.015 3.798 18.749 6.060 -1.954 -0.693 H191 L7P 51 L7P H192 H15 H 0 0 N N N -27.960 4.113 17.330 5.655 -2.405 0.980 H192 L7P 52 L7P H202 H16 H 0 0 N N N -32.790 1.474 17.109 7.142 2.049 1.256 H202 L7P 53 L7P H201 H17 H 0 0 N N N -31.462 1.312 15.910 7.276 2.602 -0.431 H201 L7P 54 L7P H221 H18 H 0 0 N N N -30.739 1.154 19.510 9.167 1.881 -1.834 H221 L7P 55 L7P H231 H19 H 0 0 N N N -29.931 -0.884 20.645 11.499 1.090 -1.843 H231 L7P 56 L7P H251 H20 H 0 0 N N N -30.750 -3.204 17.255 11.189 -0.194 2.092 H251 L7P 57 L7P H261 H21 H 0 0 N N N -31.586 -1.211 16.041 8.850 0.563 2.221 H261 L7P 58 L7P H271 H22 H 0 0 N N N -29.808 7.030 14.795 1.671 -2.338 1.693 H271 L7P 59 L7P H281 H23 H 0 0 N N N -31.383 8.601 13.802 -0.663 -1.564 1.772 H281 L7P 60 L7P H011 H26 H 0 0 N N N -37.649 12.694 14.621 -5.668 2.926 0.058 H011 L7P 61 # # 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 L7P F31 C30 SING N N 1 L7P F32 C30 SING N N 2 L7P F33 C30 SING N N 3 L7P C30 C02 SING N N 4 L7P F35 C34 SING N N 5 L7P C02 O01 SING N N 6 L7P C02 C34 SING N N 7 L7P C02 C03 SING N N 8 L7P C08 C03 DOUB Y N 9 L7P C08 C07 SING Y N 10 L7P F37 C34 SING N N 11 L7P C34 F36 SING N N 12 L7P C03 C04 SING Y N 13 L7P C07 C06 DOUB Y N 14 L7P C04 C05 DOUB Y N 15 L7P C28 C27 DOUB Y N 16 L7P C28 C09 SING Y N 17 L7P C06 C05 SING Y N 18 L7P C06 C09 SING N N 19 L7P C05 F29 SING N N 20 L7P C27 C12 SING Y N 21 L7P C09 C10 DOUB Y N 22 L7P C12 C13 SING N N 23 L7P C12 C11 DOUB Y N 24 L7P C18 N17 SING N N 25 L7P C18 C19 SING N N 26 L7P C20 N17 SING N N 27 L7P C20 C21 SING N N 28 L7P C10 C11 SING Y N 29 L7P C26 C21 DOUB Y N 30 L7P C26 C25 SING Y N 31 L7P C16 N17 SING N N 32 L7P C16 C15 SING N N 33 L7P N14 C13 SING N N 34 L7P N14 C19 SING N N 35 L7P N14 C15 SING N N 36 L7P C21 C22 SING Y N 37 L7P C25 N24 DOUB Y N 38 L7P C22 C23 DOUB Y N 39 L7P N24 C23 SING Y N 40 L7P C04 H041 SING N N 41 L7P C07 H071 SING N N 42 L7P C08 H081 SING N N 43 L7P C10 H101 SING N N 44 L7P C11 H111 SING N N 45 L7P C13 H131 SING N N 46 L7P C13 H132 SING N N 47 L7P C15 H151 SING N N 48 L7P C15 H152 SING N N 49 L7P C16 H162 SING N N 50 L7P C16 H161 SING N N 51 L7P C18 H181 SING N N 52 L7P C18 H182 SING N N 53 L7P C19 H191 SING N N 54 L7P C19 H192 SING N N 55 L7P C20 H202 SING N N 56 L7P C20 H201 SING N N 57 L7P C22 H221 SING N N 58 L7P C23 H231 SING N N 59 L7P C25 H251 SING N N 60 L7P C26 H261 SING N N 61 L7P C27 H271 SING N N 62 L7P C28 H281 SING N N 63 L7P O01 H011 SING N N 64 # # 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 L7P SMILES ACDLabs 12.01 "C(O)(C(F)(F)F)(c4cc(F)c(c3ccc(CN1CCN(CC1)Cc2ccncc2)cc3)cc4)C(F)(F)F" L7P InChI InChI 1.03 "InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2" L7P InChIKey InChI 1.03 KVHKWAZUPPBMLL-UHFFFAOYSA-N L7P SMILES_CANONICAL CACTVS 3.385 "OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F" L7P SMILES CACTVS 3.385 "OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F" L7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)O" L7P SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)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 L7P "SYSTEMATIC NAME" ACDLabs 12.01 "1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol" L7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1,1,1,3,3,3-hexakis(fluoranyl)-2-[3-fluoranyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L7P "Create component" 2019-02-08 RCSB L7P "Initial release" 2019-07-10 RCSB ##