data_Y1B # _chem_comp.id Y1B _chem_comp.name "3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H25 F4 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-06-09 _chem_comp.pdbx_modified_date 2024-12-13 _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 551.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y1B _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 7G7Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 Y1B C13 C1 C 0 1 N N N N N N -15.174 11.203 48.582 2.838 3.081 -1.102 C13 Y1B 1 Y1B C16 C2 C 0 1 N N N N N N -14.380 7.936 47.714 -0.513 2.123 -0.545 C16 Y1B 2 Y1B C17 C3 C 0 1 N N N N N N -13.353 7.204 46.855 -1.317 0.851 -0.463 C17 Y1B 3 Y1B C18 C4 C 0 1 N N N N N N -14.071 6.220 45.948 -2.752 1.125 -0.916 C18 Y1B 4 Y1B C19 C5 C 0 1 Y N N N N N -13.075 5.367 45.207 -3.556 -0.148 -0.834 C19 Y1B 5 Y1B C20 C6 C 0 1 Y N N N N N -12.788 4.143 45.728 -3.705 -0.945 -1.953 C20 Y1B 6 Y1B C21 C7 C 0 1 Y N N N N N -11.896 3.298 45.124 -4.442 -2.112 -1.878 C21 Y1B 7 Y1B C22 C8 C 0 1 Y N N N N N -11.260 3.699 44.000 -5.030 -2.482 -0.683 C22 Y1B 8 Y1B C23 C9 C 0 1 N N N N N N -10.277 2.778 43.275 -5.834 -3.753 -0.601 C23 Y1B 9 Y1B C27 C10 C 0 1 Y N N N N N -11.522 4.935 43.452 -4.880 -1.685 0.437 C27 Y1B 10 Y1B C28 C11 C 0 1 Y N N N N N -12.414 5.777 44.096 -4.140 -0.520 0.363 C28 Y1B 11 Y1B F1 F1 F 0 1 N N N N N N -12.563 13.785 45.367 7.607 0.167 -2.196 F1 Y1B 12 Y1B C2 C12 C 0 1 Y N N N N N -13.816 13.841 45.140 7.137 -0.174 -0.976 C2 Y1B 13 Y1B C3 C13 C 0 1 Y N N N N N -14.743 13.786 46.176 5.964 0.405 -0.494 C3 Y1B 14 Y1B C4 C14 C 0 1 Y N N N N N -16.057 13.825 45.733 5.477 0.055 0.763 C4 Y1B 15 Y1B C5 C15 C 0 1 Y N N N N N -16.385 13.919 44.353 6.153 -0.863 1.534 C5 Y1B 16 Y1B C6 C16 C 0 1 Y N N N N N -15.392 13.978 43.412 7.330 -1.446 1.054 C6 Y1B 17 Y1B C7 C17 C 0 1 Y N N N N N -14.104 13.952 43.804 7.814 -1.099 -0.212 C7 Y1B 18 Y1B C8 C18 C 0 1 N N N N N N -15.700 14.092 41.982 8.055 -2.430 1.877 C8 Y1B 19 Y1B O9 O1 O 0 1 N N N N N N -16.611 13.596 41.378 7.631 -2.734 2.974 O9 Y1B 20 Y1B O10 O2 O 0 1 N N N N N N -14.827 14.867 41.322 9.189 -2.991 1.413 O10 Y1B 21 Y1B S11 S1 S 0 1 N N N N N N -14.269 13.670 47.879 5.095 1.581 -1.476 S11 Y1B 22 Y1B C12 C19 C 0 1 N N N N N N -13.857 11.970 48.500 3.587 1.883 -0.514 C12 Y1B 23 Y1B C14 C20 C 0 1 N N N N N N -14.982 9.824 49.158 1.584 3.355 -0.267 C14 Y1B 24 Y1B N15 N1 N 0 1 N N N N N N -14.019 9.106 48.329 0.788 2.123 -0.192 N15 Y1B 25 Y1B F24 F2 F 0 1 N N N N N N -10.855 1.736 42.728 -5.841 -4.382 -1.851 F24 Y1B 26 Y1B F25 F3 F 0 1 N N N N N N -9.620 3.362 42.285 -5.261 -4.607 0.347 F25 Y1B 27 Y1B F26 F4 F 0 1 N N N N N N -9.376 2.244 44.020 -7.147 -3.452 -0.223 F26 Y1B 28 Y1B C29 C21 C 0 1 N N N N N N -12.689 7.098 43.479 -3.973 0.346 1.585 C29 Y1B 29 Y1B N30 N2 N 0 1 Y N N N N N -11.575 8.033 43.522 -4.990 1.400 1.579 N30 Y1B 30 Y1B N31 N3 N 0 1 Y N N N N N -10.725 8.323 42.524 -6.160 1.313 2.109 N31 Y1B 31 Y1B N32 N4 N 0 1 Y N N N N N -9.934 9.235 42.952 -6.786 2.424 1.916 N32 Y1B 32 Y1B C33 C22 C 0 1 Y N N N N N -10.294 9.553 44.277 -5.968 3.229 1.239 C33 Y1B 33 Y1B C34 C23 C 0 1 N N N N N N -9.644 10.548 45.140 -6.265 4.635 0.785 C34 Y1B 34 Y1B N35 N5 N 0 1 Y N N N N N -11.326 8.784 44.624 -4.854 2.566 1.047 N35 Y1B 35 Y1B O36 O3 O 0 1 N N N N N N -15.475 7.541 47.886 -1.037 3.148 -0.928 O36 Y1B 36 Y1B C37 C24 C 0 1 N N N N N N -12.707 9.718 48.181 1.436 0.890 0.275 C37 Y1B 37 Y1B C38 C25 C 0 1 N N N N N N -12.864 11.165 47.651 2.692 0.644 -0.567 C38 Y1B 38 Y1B H44 H1 H 0 1 N N N N N N -15.873 11.762 49.222 3.485 3.959 -1.086 H44 Y1B 39 Y1B H45 H2 H 0 1 N N N N N N -15.596 11.111 47.570 2.550 2.861 -2.130 H45 Y1B 40 Y1B H49 H3 H 0 1 N N N N N N -12.799 7.932 46.243 -0.869 0.096 -1.109 H49 Y1B 41 Y1B H48 H4 H 0 1 N N N N N N -12.651 6.661 47.504 -1.323 0.491 0.566 H48 Y1B 42 Y1B H50 H5 H 0 1 N N N N N N -14.720 5.573 46.556 -3.200 1.880 -0.270 H50 Y1B 43 Y1B H51 H6 H 0 1 N N N N N N -14.683 6.776 45.222 -2.746 1.485 -1.945 H51 Y1B 44 Y1B H52 H7 H 0 1 N N N N N N -13.276 3.831 46.640 -3.245 -0.656 -2.887 H52 Y1B 45 Y1B H53 H8 H 0 1 N N N N N N -11.702 2.321 45.541 -4.559 -2.734 -2.753 H53 Y1B 46 Y1B H54 H9 H 0 1 N N N N N N -11.040 5.243 42.536 -5.340 -1.974 1.371 H54 Y1B 47 Y1B H39 H10 H 0 1 N N N N N N -16.855 13.783 46.459 4.568 0.506 1.134 H39 Y1B 48 Y1B H40 H11 H 0 1 N N N N N N -17.420 13.944 44.046 5.775 -1.133 2.509 H40 Y1B 49 Y1B H41 H12 H 0 1 N N N N N N -13.309 14.018 43.076 8.720 -1.551 -0.587 H41 Y1B 50 Y1B H42 H13 H 0 1 N N N N N N -15.074 14.914 40.406 9.630 -3.631 1.990 H42 Y1B 51 Y1B H43 H14 H 0 1 N N N N N N -13.447 12.108 49.511 3.854 2.095 0.521 H43 Y1B 52 Y1B H46 H15 H 0 1 N N N N N N -14.601 9.901 50.187 1.874 3.664 0.738 H46 Y1B 53 Y1B H47 H16 H 0 1 N N N N N N -15.942 9.287 49.162 0.996 4.142 -0.738 H47 Y1B 54 Y1B H56 H17 H 0 1 N N N N N N -12.959 6.934 42.425 -4.088 -0.264 2.481 H56 Y1B 55 Y1B H55 H18 H 0 1 N N N N N N -13.539 7.553 44.008 -2.981 0.797 1.577 H55 Y1B 56 Y1B H57 H19 H 0 1 N N N N N N -8.816 11.023 44.594 -5.964 5.339 1.562 H57 Y1B 57 Y1B H59 H20 H 0 1 N N N N N N -10.377 11.314 45.432 -5.713 4.846 -0.130 H59 Y1B 58 Y1B H58 H21 H 0 1 N N N N N N -9.253 10.052 46.041 -7.334 4.738 0.597 H58 Y1B 59 Y1B H60 H22 H 0 1 N N N N N N -12.201 9.739 49.157 1.714 0.998 1.323 H60 Y1B 60 Y1B H61 H23 H 0 1 N N N N N N -12.108 9.131 47.470 0.750 0.050 0.161 H61 Y1B 61 Y1B H63 H24 H 0 1 N N N N N N -13.228 11.128 46.614 2.405 0.446 -1.600 H63 Y1B 62 Y1B H62 H25 H 0 1 N N N N N N -11.884 11.664 47.678 3.234 -0.214 -0.169 H62 Y1B 63 # 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 Y1B F1 C2 SING N N 1 Y1B C2 C3 DOUB Y N 2 Y1B C2 C7 SING Y N 3 Y1B C3 C4 SING Y N 4 Y1B C3 S11 SING N N 5 Y1B C4 C5 DOUB Y N 6 Y1B C5 C6 SING Y N 7 Y1B C6 C7 DOUB Y N 8 Y1B C6 C8 SING N N 9 Y1B C8 O9 DOUB N N 10 Y1B C8 O10 SING N N 11 Y1B S11 C12 SING N N 12 Y1B C12 C13 SING N N 13 Y1B C12 C38 SING N N 14 Y1B C13 C14 SING N N 15 Y1B C14 N15 SING N N 16 Y1B N15 C16 SING N N 17 Y1B N15 C37 SING N N 18 Y1B C16 C17 SING N N 19 Y1B C16 O36 DOUB N N 20 Y1B C17 C18 SING N N 21 Y1B C18 C19 SING N N 22 Y1B C19 C20 DOUB Y N 23 Y1B C19 C28 SING Y N 24 Y1B C20 C21 SING Y N 25 Y1B C21 C22 DOUB Y N 26 Y1B C22 C23 SING N N 27 Y1B C22 C27 SING Y N 28 Y1B C23 F24 SING N N 29 Y1B C23 F25 SING N N 30 Y1B C23 F26 SING N N 31 Y1B C27 C28 DOUB Y N 32 Y1B C28 C29 SING N N 33 Y1B C29 N30 SING N N 34 Y1B N30 N31 SING Y N 35 Y1B N30 N35 SING Y N 36 Y1B N31 N32 DOUB Y N 37 Y1B N32 C33 SING Y N 38 Y1B C33 C34 SING N N 39 Y1B C33 N35 DOUB Y N 40 Y1B C37 C38 SING N N 41 Y1B C13 H44 SING N N 42 Y1B C13 H45 SING N N 43 Y1B C17 H49 SING N N 44 Y1B C17 H48 SING N N 45 Y1B C18 H50 SING N N 46 Y1B C18 H51 SING N N 47 Y1B C20 H52 SING N N 48 Y1B C21 H53 SING N N 49 Y1B C27 H54 SING N N 50 Y1B C4 H39 SING N N 51 Y1B C5 H40 SING N N 52 Y1B C7 H41 SING N N 53 Y1B O10 H42 SING N N 54 Y1B C12 H43 SING N N 55 Y1B C14 H46 SING N N 56 Y1B C14 H47 SING N N 57 Y1B C29 H56 SING N N 58 Y1B C29 H55 SING N N 59 Y1B C34 H57 SING N N 60 Y1B C34 H59 SING N N 61 Y1B C34 H58 SING N N 62 Y1B C37 H60 SING N N 63 Y1B C37 H61 SING N N 64 Y1B C38 H63 SING N N 65 Y1B C38 H62 SING N N 66 # 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 Y1B SMILES ACDLabs 12.01 "O=C(O)c1ccc(SC2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F)(F)F)c(F)c1" Y1B InChI InChI 1.06 "InChI=1S/C25H25F4N5O3S/c1-15-30-32-34(31-15)14-18-12-19(25(27,28)29)5-2-16(18)4-7-23(35)33-10-8-20(9-11-33)38-22-6-3-17(24(36)37)13-21(22)26/h2-3,5-6,12-13,20H,4,7-11,14H2,1H3,(H,36,37)" Y1B InChIKey InChI 1.06 WEBFHJQYMDFMGS-UHFFFAOYSA-N Y1B SMILES_CANONICAL CACTVS 3.385 "Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(O)=O)C(F)(F)F)n1" Y1B SMILES CACTVS 3.385 "Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(O)=O)C(F)(F)F)n1" Y1B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(=O)O)C(F)(F)F" Y1B SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ccc(cc4F)C(=O)O)C(F)(F)F" # 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 Y1B "SYSTEMATIC NAME" ACDLabs 12.01 "3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid" Y1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-fluoranyl-4-[1-[3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfanyl-benzoic 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 Y1B "Create component" 2023-06-09 RCSB Y1B "Initial release" 2024-12-18 RCSB #