data_LO2 # _chem_comp.id LO2 _chem_comp.name "2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 Cl F6 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}amino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-21 _chem_comp.pdbx_modified_date 2021-03-13 _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 499.874 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LO2 _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 3FAL _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 LO2 C1 C1 C 0 1 N N N 64.711 37.098 23.658 -1.500 6.834 -0.164 C1 LO2 1 LO2 C2 C2 C 0 1 N N N 63.503 37.628 24.386 -1.880 5.472 -0.749 C2 LO2 2 LO2 C3 C3 C 0 1 N N N 63.402 39.125 24.214 -1.329 4.361 0.147 C3 LO2 3 LO2 C4 C4 C 0 1 N N N 61.959 39.567 24.054 -1.709 2.999 -0.438 C4 LO2 4 LO2 N5 N5 N 0 1 N N N 61.905 40.987 24.349 -1.182 1.935 0.420 N5 LO2 5 LO2 C6 C6 C 0 1 N N N 61.047 41.445 25.438 -1.994 1.414 1.523 C6 LO2 6 LO2 C7 C7 C 0 1 Y N N 59.620 41.514 25.018 -2.827 0.258 1.031 C7 LO2 7 LO2 C8 C8 C 0 1 Y N N 59.359 41.408 23.673 -4.086 0.489 0.511 C8 LO2 8 LO2 C9 C9 C 0 1 Y N N 58.061 41.476 23.248 -4.855 -0.569 0.057 C9 LO2 9 LO2 CL10 CL10 CL 0 0 N N N 57.715 41.356 21.580 -6.437 -0.275 -0.596 CL10 LO2 10 LO2 C11 C11 C 0 1 Y N N 57.026 41.644 24.132 -4.362 -1.862 0.124 C11 LO2 11 LO2 O12 O12 O 0 1 N N N 55.744 41.712 23.611 -5.115 -2.903 -0.321 O12 LO2 12 LO2 C13 C13 C 0 1 N N N 54.928 40.918 24.455 -4.971 -3.268 -1.695 C13 LO2 13 LO2 C14 C14 C 0 1 Y N N 57.280 41.748 25.482 -3.093 -2.093 0.648 C14 LO2 14 LO2 O15 O15 O 0 1 N N N 56.199 41.928 26.349 -2.605 -3.361 0.716 O15 LO2 15 LO2 C16 C16 C 0 1 N N N 56.517 41.299 27.580 -1.296 -3.523 1.265 C16 LO2 16 LO2 C17 C17 C 0 1 Y N N 58.587 41.684 25.926 -2.327 -1.029 1.095 C17 LO2 17 LO2 C18 C18 C 0 1 Y N N 62.196 41.884 23.277 0.094 1.418 0.187 C18 LO2 18 LO2 C19 C19 C 0 1 Y N N 62.030 43.247 23.409 0.596 0.409 1.000 C19 LO2 19 LO2 C20 C20 C 0 1 Y N N 62.317 44.131 22.385 1.858 -0.101 0.766 C20 LO2 20 LO2 C21 C21 C 0 1 Y N N 62.786 43.682 21.171 2.622 0.392 -0.275 C21 LO2 21 LO2 C22 C22 C 0 1 Y N N 62.954 42.321 21.026 2.126 1.397 -1.086 C22 LO2 22 LO2 C23 C23 C 0 1 Y N N 62.673 41.444 22.057 0.863 1.907 -0.862 C23 LO2 23 LO2 C24 C24 C 0 1 N N N 63.070 44.656 20.054 3.999 -0.166 -0.527 C24 LO2 24 LO2 O25 O25 O 0 1 N N N 63.199 45.979 20.574 4.615 0.550 -1.599 O25 LO2 25 LO2 C26 C26 C 0 1 N N N 64.359 44.373 19.302 4.848 -0.020 0.738 C26 LO2 26 LO2 F27 F27 F 0 1 N N N 64.243 43.294 18.487 6.161 -0.420 0.467 F27 LO2 27 LO2 F28 F28 F 0 1 N N N 64.687 45.434 18.512 4.844 1.317 1.150 F28 LO2 28 LO2 F29 F29 F 0 1 N N N 65.393 44.139 20.152 4.315 -0.822 1.752 F29 LO2 29 LO2 C30 C30 C 0 1 N N N 61.880 44.625 19.089 3.889 -1.646 -0.899 C30 LO2 30 LO2 F31 F31 F 0 1 N N N 60.763 45.134 19.678 3.114 -1.780 -2.056 F31 LO2 31 LO2 F32 F32 F 0 1 N N N 62.118 45.342 17.957 5.168 -2.164 -1.133 F32 LO2 32 LO2 F33 F33 F 0 1 N N N 61.566 43.373 18.659 3.287 -2.347 0.151 F33 LO2 33 LO2 H1 H1 H 0 1 N N N 64.470 36.969 22.592 -1.892 7.626 -0.802 H1 LO2 34 LO2 H1A H1A H 0 1 N N N 65.543 37.810 23.762 -1.923 6.931 0.836 H1A LO2 35 LO2 H1B H1B H 0 1 N N N 65.002 36.128 24.088 -0.414 6.916 -0.109 H1B LO2 36 LO2 H2 H2 H 0 1 N N N 62.598 37.155 23.977 -2.965 5.391 -0.804 H2 LO2 37 LO2 H2A H2A H 0 1 N N N 63.600 37.396 25.457 -1.457 5.376 -1.749 H2A LO2 38 LO2 H3 H3 H 0 1 N N N 63.827 39.614 25.103 -0.244 4.443 0.202 H3 LO2 39 LO2 H3A H3A H 0 1 N N N 63.955 39.409 23.306 -1.752 4.458 1.147 H3A LO2 40 LO2 H4 H4 H 0 1 N N N 61.617 39.380 23.025 -2.795 2.918 -0.493 H4 LO2 41 LO2 H4A H4A H 0 1 N N N 61.304 39.005 24.735 -1.286 2.903 -1.438 H4A LO2 42 LO2 H6 H6 H 0 1 N N N 61.135 40.741 26.279 -1.340 1.074 2.326 H6 LO2 43 LO2 H6A H6A H 0 1 N N N 61.370 42.455 25.731 -2.649 2.201 1.896 H6A LO2 44 LO2 H8 H8 H 0 1 N N N 60.164 41.274 22.965 -4.472 1.497 0.458 H8 LO2 45 LO2 H13 H13 H 0 1 N N N 55.462 40.712 25.394 -5.626 -4.110 -1.918 H13 LO2 46 LO2 H13A H13A H 0 0 N N N 53.994 41.457 24.675 -5.240 -2.421 -2.326 H13A LO2 47 LO2 H13B H13B H 0 0 N N N 54.694 39.969 23.951 -3.936 -3.551 -1.889 H13B LO2 48 LO2 H16 H16 H 0 1 N N N 56.599 40.213 27.427 -1.028 -4.580 1.261 H16 LO2 49 LO2 H16A H16A H 0 0 N N N 57.474 41.690 27.955 -0.578 -2.964 0.664 H16A LO2 50 LO2 H16B H16B H 0 0 N N N 55.724 41.507 28.313 -1.282 -3.149 2.289 H16B LO2 51 LO2 H17 H17 H 0 1 N N N 58.804 41.766 26.981 -1.340 -1.206 1.498 H17 LO2 52 LO2 H19 H19 H 0 1 N N N 61.662 43.638 24.346 -0.001 0.024 1.813 H19 LO2 53 LO2 H20 H20 H 0 1 N N N 62.171 45.190 22.540 2.248 -0.885 1.398 H20 LO2 54 LO2 H22 H22 H 0 1 N N N 63.313 41.931 20.085 2.726 1.780 -1.899 H22 LO2 55 LO2 H23 H23 H 0 1 N N N 62.831 40.386 21.905 0.476 2.691 -1.495 H23 LO2 56 LO2 HO25 HO25 H 0 0 N N N 63.228 45.945 21.523 4.717 1.497 -1.432 HO25 LO2 57 # # 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 LO2 C1 C2 SING N N 1 LO2 C1 H1 SING N N 2 LO2 C1 H1A SING N N 3 LO2 C1 H1B SING N N 4 LO2 C3 C2 SING N N 5 LO2 C2 H2 SING N N 6 LO2 C2 H2A SING N N 7 LO2 C4 C3 SING N N 8 LO2 C3 H3 SING N N 9 LO2 C3 H3A SING N N 10 LO2 C4 N5 SING N N 11 LO2 C4 H4 SING N N 12 LO2 C4 H4A SING N N 13 LO2 C18 N5 SING N N 14 LO2 N5 C6 SING N N 15 LO2 C7 C6 SING N N 16 LO2 C6 H6 SING N N 17 LO2 C6 H6A SING N N 18 LO2 C8 C7 DOUB Y N 19 LO2 C7 C17 SING Y N 20 LO2 C9 C8 SING Y N 21 LO2 C8 H8 SING N N 22 LO2 CL10 C9 SING N N 23 LO2 C9 C11 DOUB Y N 24 LO2 O12 C11 SING N N 25 LO2 C11 C14 SING Y N 26 LO2 O12 C13 SING N N 27 LO2 C13 H13 SING N N 28 LO2 C13 H13A SING N N 29 LO2 C13 H13B SING N N 30 LO2 C14 C17 DOUB Y N 31 LO2 C14 O15 SING N N 32 LO2 O15 C16 SING N N 33 LO2 C16 H16 SING N N 34 LO2 C16 H16A SING N N 35 LO2 C16 H16B SING N N 36 LO2 C17 H17 SING N N 37 LO2 C23 C18 DOUB Y N 38 LO2 C18 C19 SING Y N 39 LO2 C20 C19 DOUB Y N 40 LO2 C19 H19 SING N N 41 LO2 C21 C20 SING Y N 42 LO2 C20 H20 SING N N 43 LO2 C24 C21 SING N N 44 LO2 C22 C21 DOUB Y N 45 LO2 C22 C23 SING Y N 46 LO2 C22 H22 SING N N 47 LO2 C23 H23 SING N N 48 LO2 C30 C24 SING N N 49 LO2 C26 C24 SING N N 50 LO2 C24 O25 SING N N 51 LO2 O25 HO25 SING N N 52 LO2 F27 C26 SING N N 53 LO2 F28 C26 SING N N 54 LO2 C26 F29 SING N N 55 LO2 F32 C30 SING N N 56 LO2 F33 C30 SING N N 57 LO2 C30 F31 SING N N 58 # # 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 LO2 SMILES ACDLabs 10.04 "Clc1cc(cc(OC)c1OC)CN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CCCC" LO2 SMILES_CANONICAL CACTVS 3.341 "CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F" LO2 SMILES CACTVS 3.341 "CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F" LO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[N@](Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O" LO2 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCN(Cc1cc(c(c(c1)Cl)OC)OC)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O" LO2 InChI InChI 1.03 "InChI=1S/C22H24ClF6NO3/c1-4-5-10-30(13-14-11-17(23)19(33-3)18(12-14)32-2)16-8-6-15(7-9-16)20(31,21(24,25)26)22(27,28)29/h6-9,11-12,31H,4-5,10,13H2,1-3H3" LO2 InChIKey InChI 1.03 QKFWYOZIIUVZRC-UHFFFAOYSA-N # # 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 LO2 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol" LO2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[butyl-[(3-chloro-4,5-dimethoxy-phenyl)methyl]amino]phenyl]-1,1,1,3,3,3-hexafluoro-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 LO2 "Create component" 2008-11-21 RCSB LO2 "Modify aromatic_flag" 2011-06-04 RCSB LO2 "Modify descriptor" 2011-06-04 RCSB LO2 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LO2 _pdbx_chem_comp_synonyms.name "2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}amino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##