data_EN6 # _chem_comp.id EN6 _chem_comp.name "N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 F3 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-16 _chem_comp.pdbx_modified_date 2020-02-21 _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 489.510 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EN6 _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 6LI0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EN6 N1 N1 N 0 1 Y N N 33.134 72.051 64.524 -2.216 -1.512 0.415 N1 EN6 1 EN6 N3 N2 N 0 1 N N N 36.209 73.456 61.989 -4.535 2.266 0.046 N3 EN6 2 EN6 C4 C1 C 0 1 Y N N 29.984 69.197 64.793 0.327 -4.370 -1.260 C4 EN6 3 EN6 C5 C2 C 0 1 Y N N 30.886 69.327 65.858 0.870 -3.387 -0.403 C5 EN6 4 EN6 C6 C3 C 0 1 Y N N 31.907 70.266 65.783 0.017 -2.433 0.154 C6 EN6 5 EN6 C7 C4 C 0 1 Y N N 30.941 68.590 67.070 2.249 -3.192 0.017 C7 EN6 6 EN6 C8 C5 C 0 1 Y N N 31.975 68.927 67.852 2.441 -2.173 0.831 C8 EN6 7 EN6 C10 C6 C 0 1 Y N N 32.773 69.222 70.285 4.450 -0.798 0.468 C10 EN6 8 EN6 C13 C7 C 0 1 Y N N 33.571 70.751 72.496 5.666 1.002 -1.242 C13 EN6 9 EN6 C15 C8 C 0 1 Y N N 34.040 69.092 70.829 4.242 0.559 0.631 C15 EN6 10 EN6 C17 C9 C 0 1 Y N N 33.957 72.335 63.488 -3.130 -0.790 -0.257 C17 EN6 11 EN6 C20 C10 C 0 1 N N N 34.761 74.843 66.113 -3.563 0.430 3.220 C20 EN6 12 EN6 C21 C11 C 0 1 N N N 34.019 71.530 62.238 -3.412 -0.862 -1.736 C21 EN6 13 EN6 C22 C12 C 0 1 N N N 35.730 74.111 63.052 -4.840 0.993 0.370 C22 EN6 14 EN6 C24 C13 C 0 1 N N N 38.598 73.975 61.712 -4.993 4.586 -0.577 C24 EN6 15 EN6 C1 C14 C 0 1 Y N N 32.096 71.062 64.631 -1.354 -2.467 -0.142 C1 EN6 16 EN6 C2 C15 C 0 1 Y N N 31.150 70.956 63.613 -1.856 -3.441 -0.983 C2 EN6 17 EN6 C3 C16 C 0 1 Y N N 30.123 70.024 63.690 -1.005 -4.384 -1.541 C3 EN6 18 EN6 S1 S1 S 0 1 Y N N 32.922 70.217 67.174 0.940 -1.335 1.173 S1 EN6 19 EN6 C9 C17 C 0 1 N N N 32.334 68.304 69.162 3.782 -1.779 1.396 C9 EN6 20 EN6 C11 C18 C 0 1 Y N N 31.888 70.107 70.891 5.266 -1.255 -0.550 C11 EN6 21 EN6 C12 C19 C 0 1 Y N N 32.286 70.869 71.982 5.874 -0.355 -1.405 C12 EN6 22 EN6 C14 C20 C 0 1 Y N N 34.442 69.824 71.938 4.850 1.459 -0.224 C14 EN6 23 EN6 C16 C21 C 0 1 N N N 35.866 69.681 72.444 4.622 2.938 -0.047 C16 EN6 24 EN6 F1 F1 F 0 1 N N N 36.746 69.992 71.538 3.351 3.153 0.497 F1 EN6 25 EN6 F2 F2 F 0 1 N N N 36.195 68.464 72.788 5.593 3.460 0.815 F2 EN6 26 EN6 F3 F3 F 0 1 N N N 36.163 70.464 73.475 4.711 3.576 -1.290 F3 EN6 27 EN6 C18 C22 C 0 1 Y N N 34.708 73.431 63.864 -3.763 0.028 0.658 C18 EN6 28 EN6 C19 C23 C 0 1 Y N N 34.310 73.754 65.196 -3.186 -0.233 1.921 C19 EN6 29 EN6 N2 N3 N 0 1 Y N N 33.349 72.950 65.585 -2.265 -1.144 1.765 N2 EN6 30 EN6 O1 O1 O 0 1 N N N 35.286 70.887 62.122 -4.509 -1.748 -1.969 O1 EN6 31 EN6 O2 O2 O 0 1 N N N 36.084 75.271 63.322 -6.003 0.641 0.425 O2 EN6 32 EN6 C23 C24 C 0 1 N N N 37.223 74.006 61.092 -5.605 3.225 -0.240 C23 EN6 33 EN6 O3 O3 O 0 1 N N N 38.976 72.636 62.029 -4.243 4.484 -1.789 O3 EN6 34 EN6 H1 H1 H 0 1 N N N 35.854 72.541 61.798 -3.608 2.546 0.002 H1 EN6 35 EN6 H2 H2 H 0 1 N N N 29.193 68.463 64.832 0.975 -5.114 -1.699 H2 EN6 36 EN6 H3 H3 H 0 1 N N N 30.220 67.832 67.336 3.053 -3.833 -0.312 H3 EN6 37 EN6 H4 H4 H 0 1 N N N 33.889 71.373 73.320 6.141 1.705 -1.910 H4 EN6 38 EN6 H5 H5 H 0 1 N N N 34.736 68.401 70.377 3.603 0.916 1.426 H5 EN6 39 EN6 H6 H6 H 0 1 N N N 34.177 74.804 67.044 -4.356 -0.141 3.703 H6 EN6 40 EN6 H7 H7 H 0 1 N N N 35.828 74.709 66.344 -2.693 0.468 3.875 H7 EN6 41 EN6 H8 H8 H 0 1 N N N 34.610 75.818 65.626 -3.914 1.443 3.023 H8 EN6 42 EN6 H9 H9 H 0 1 N N N 33.868 72.192 61.373 -3.663 0.132 -2.106 H9 EN6 43 EN6 H10 H10 H 0 1 N N N 33.226 70.768 62.258 -2.529 -1.232 -2.257 H10 EN6 44 EN6 H11 H11 H 0 1 N N N 39.324 74.397 61.002 -5.788 5.321 -0.703 H11 EN6 45 EN6 H12 H12 H 0 1 N N N 38.593 74.577 62.633 -4.334 4.899 0.233 H12 EN6 46 EN6 H13 H13 H 0 1 N N N 31.216 71.607 62.754 -2.911 -3.463 -1.214 H13 EN6 47 EN6 H14 H14 H 0 1 N N N 29.419 69.942 62.875 -1.405 -5.143 -2.198 H14 EN6 48 EN6 H15 H15 H 0 1 N N N 31.451 67.752 69.516 3.642 -1.318 2.374 H15 EN6 49 EN6 H16 H16 H 0 1 N N N 33.157 67.598 68.975 4.407 -2.666 1.499 H16 EN6 50 EN6 H17 H17 H 0 1 N N N 30.882 70.203 70.510 5.429 -2.315 -0.677 H17 EN6 51 EN6 H18 H18 H 0 1 N N N 31.590 71.560 72.435 6.512 -0.712 -2.200 H18 EN6 52 EN6 H19 H19 H 0 1 N N N 35.311 70.378 61.321 -4.747 -1.842 -2.902 H19 EN6 53 EN6 H20 H20 H 0 1 N N N 36.962 75.048 60.857 -6.194 2.871 -1.086 H20 EN6 54 EN6 H21 H21 H 0 1 N N N 37.237 73.414 60.165 -6.249 3.322 0.635 H21 EN6 55 EN6 H22 H22 H 0 1 N N N 39.843 72.635 62.418 -3.826 5.311 -2.065 H22 EN6 56 # # 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 EN6 C23 C24 SING N N 1 EN6 C23 N3 SING N N 2 EN6 C24 O3 SING N N 3 EN6 N3 C22 SING N N 4 EN6 O1 C21 SING N N 5 EN6 C21 C17 SING N N 6 EN6 C22 O2 DOUB N N 7 EN6 C22 C18 SING N N 8 EN6 C17 C18 DOUB Y N 9 EN6 C17 N1 SING Y N 10 EN6 C2 C3 DOUB Y N 11 EN6 C2 C1 SING Y N 12 EN6 C3 C4 SING Y N 13 EN6 C18 C19 SING Y N 14 EN6 N1 C1 SING N N 15 EN6 N1 N2 SING Y N 16 EN6 C1 C6 DOUB Y N 17 EN6 C4 C5 DOUB Y N 18 EN6 C19 N2 DOUB Y N 19 EN6 C19 C20 SING N N 20 EN6 C6 C5 SING Y N 21 EN6 C6 S1 SING Y N 22 EN6 C5 C7 SING Y N 23 EN6 C7 C8 DOUB Y N 24 EN6 S1 C8 SING Y N 25 EN6 C8 C9 SING N N 26 EN6 C9 C10 SING N N 27 EN6 C10 C15 DOUB Y N 28 EN6 C10 C11 SING Y N 29 EN6 C15 C14 SING Y N 30 EN6 C11 C12 DOUB Y N 31 EN6 F1 C16 SING N N 32 EN6 C14 C16 SING N N 33 EN6 C14 C13 DOUB Y N 34 EN6 C12 C13 SING Y N 35 EN6 C16 F2 SING N N 36 EN6 C16 F3 SING N N 37 EN6 N3 H1 SING N N 38 EN6 C4 H2 SING N N 39 EN6 C7 H3 SING N N 40 EN6 C13 H4 SING N N 41 EN6 C15 H5 SING N N 42 EN6 C20 H6 SING N N 43 EN6 C20 H7 SING N N 44 EN6 C20 H8 SING N N 45 EN6 C21 H9 SING N N 46 EN6 C21 H10 SING N N 47 EN6 C24 H11 SING N N 48 EN6 C24 H12 SING N N 49 EN6 C2 H13 SING N N 50 EN6 C3 H14 SING N N 51 EN6 C9 H15 SING N N 52 EN6 C9 H16 SING N N 53 EN6 C11 H17 SING N N 54 EN6 C12 H18 SING N N 55 EN6 O1 H19 SING N N 56 EN6 C23 H20 SING N N 57 EN6 C23 H21 SING N N 58 EN6 O3 H22 SING N N 59 # # 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 EN6 InChI InChI 1.03 "InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)" EN6 InChIKey InChI 1.03 VJMRKWPMFQGIPI-UHFFFAOYSA-N EN6 SMILES_CANONICAL CACTVS 3.385 "Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23" EN6 SMILES CACTVS 3.385 "Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23" EN6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO" EN6 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO" # _pdbx_chem_comp_identifier.comp_id EN6 _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 "~{N}-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EN6 "Create component" 2020-01-16 PDBJ EN6 "Initial release" 2020-02-26 RCSB ##