data_97Y # _chem_comp.id 97Y _chem_comp.name "N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 F3 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-06 _chem_comp.pdbx_modified_date 2017-05-19 _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 515.527 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 97Y _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 5VEW _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 97Y C13 C1 C 0 1 N N R 22.053 32.351 30.403 0.535 1.204 0.664 C13 97Y 1 97Y C15 C2 C 0 1 N N N 22.803 32.681 32.792 0.953 3.403 -0.592 C15 97Y 2 97Y C17 C3 C 0 1 Y N N 21.042 32.971 29.401 1.932 0.656 0.802 C17 97Y 3 97Y C20 C4 C 0 1 Y N N 22.145 29.950 29.390 -1.347 0.343 -0.703 C20 97Y 4 97Y C21 C5 C 0 1 N N N 22.279 23.682 24.920 -8.573 -1.593 0.601 C21 97Y 5 97Y C22 C6 C 0 1 Y N N 22.173 25.783 26.449 -6.150 -0.908 0.251 C22 97Y 6 97Y C24 C7 C 0 1 Y N N 22.983 29.334 27.240 -3.165 -0.597 -1.929 C24 97Y 7 97Y C26 C8 C 0 1 Y N N 19.665 32.823 29.595 2.359 0.157 2.020 C26 97Y 8 97Y C28 C9 C 0 1 Y N N 22.844 30.309 28.232 -1.850 -0.169 -1.898 C28 97Y 9 97Y F01 F1 F 0 1 N N N 22.222 23.535 23.559 -8.296 -2.347 1.747 F01 97Y 10 97Y F02 F2 F 0 1 N N N 23.294 22.904 25.394 -9.531 -2.257 -0.173 F02 97Y 11 97Y F03 F3 F 0 1 N N N 21.102 23.296 25.509 -9.065 -0.338 0.976 F03 97Y 12 97Y O04 O1 O 0 1 N N N 18.630 35.483 25.759 6.246 -1.331 2.259 O04 97Y 13 97Y O05 O2 O 0 1 N N N 13.199 34.241 26.740 10.992 -1.911 -2.010 O05 97Y 14 97Y O06 O3 O 0 1 N N N 12.821 34.095 24.594 10.547 -2.325 0.115 O06 97Y 15 97Y N07 N1 N 0 1 Y N N 22.619 27.026 26.380 -5.267 -0.935 -0.798 N07 97Y 16 97Y N08 N2 N 0 1 N N N 21.914 30.882 30.490 -0.025 0.793 -0.626 N08 97Y 17 97Y N09 N3 N 0 1 Y N N 23.218 26.027 24.558 -7.148 -1.744 -1.494 N09 97Y 18 97Y N10 N4 N 0 1 Y N N 21.836 27.744 28.552 -3.424 -0.017 0.342 N10 97Y 19 97Y N11 N5 N 0 1 N N N 16.802 34.794 26.971 6.692 -0.915 0.123 N11 97Y 20 97Y C12 C10 C 0 1 N N N 21.756 32.921 31.738 0.577 2.731 0.739 C12 97Y 21 97Y C14 C11 C 0 1 N N N 22.688 34.139 33.191 -0.111 4.464 -0.267 C14 97Y 22 97Y C16 C12 C 0 1 N N N 22.027 34.404 31.863 -0.804 3.393 0.592 C16 97Y 23 97Y C18 C13 C 0 1 Y N N 22.559 25.140 25.283 -7.310 -1.418 -0.203 C18 97Y 24 97Y C19 C14 C 0 1 Y N N 22.454 28.050 27.414 -3.935 -0.504 -0.777 C19 97Y 25 97Y C23 C15 C 0 1 Y N N 23.258 27.165 25.226 -5.929 -1.460 -1.862 C23 97Y 26 97Y C25 C16 C 0 1 Y N N 21.514 33.769 28.357 2.780 0.648 -0.292 C25 97Y 27 97Y C27 C17 C 0 1 Y N N 21.669 28.645 29.513 -2.177 0.405 0.408 C27 97Y 28 97Y C29 C18 C 0 1 N N N 21.758 34.402 34.387 0.428 5.646 0.541 C29 97Y 29 97Y C30 C19 C 0 1 N N N 24.051 34.813 33.320 -0.933 4.901 -1.482 C30 97Y 30 97Y C31 C20 C 0 1 Y N N 19.232 34.198 27.658 4.495 -0.362 1.053 C31 97Y 31 97Y C32 C21 C 0 1 Y N N 20.611 34.375 27.483 4.058 0.142 -0.174 C32 97Y 32 97Y C33 C22 C 0 1 Y N N 18.763 33.430 28.726 3.637 -0.346 2.153 C33 97Y 33 97Y C34 C23 C 0 1 N N N 18.233 34.877 26.705 5.865 -0.901 1.188 C34 97Y 34 97Y C35 C24 C 0 1 N N N 15.829 35.441 26.107 8.050 -1.449 0.257 C35 97Y 35 97Y C36 C25 C 0 1 N N N 15.119 34.412 25.240 8.772 -1.349 -1.088 C36 97Y 36 97Y C37 C26 C 0 1 N N N 13.627 34.247 25.550 10.169 -1.898 -0.950 C37 97Y 37 97Y H1 H1 H 0 1 N N N 23.075 32.618 30.096 -0.088 0.817 1.470 H1 97Y 38 97Y H2 H2 H 0 1 N N N 22.503 31.971 33.576 1.970 3.796 -0.611 H2 97Y 39 97Y H3 H3 H 0 1 N N N 23.789 32.395 32.396 0.716 2.802 -1.469 H3 97Y 40 97Y H4 H4 H 0 1 N N N 21.612 25.349 27.263 -5.951 -0.550 1.250 H4 97Y 41 97Y H5 H5 H 0 1 N N N 23.506 29.575 26.326 -3.589 -0.996 -2.839 H5 97Y 42 97Y H6 H6 H 0 1 N N N 19.300 32.235 30.424 1.691 0.163 2.868 H6 97Y 43 97Y H7 H7 H 0 1 N N N 23.259 31.299 28.110 -1.228 -0.229 -2.779 H7 97Y 44 97Y H8 H8 H 0 1 N N N 12.258 34.113 26.738 11.878 -2.273 -1.873 H8 97Y 45 97Y H9 H9 H 0 1 N N N 20.971 30.721 30.782 0.521 0.834 -1.427 H9 97Y 46 97Y H10 H10 H 0 1 N N N 16.482 34.280 27.767 6.388 -0.572 -0.732 H10 97Y 47 97Y H11 H11 H 0 1 N N N 20.748 32.657 32.091 1.148 3.098 1.592 H11 97Y 48 97Y H12 H12 H 0 1 N N N 22.701 34.809 31.093 -1.522 2.787 0.039 H12 97Y 49 97Y H13 H13 H 0 1 N N N 21.122 35.027 31.923 -1.206 3.778 1.529 H13 97Y 50 97Y H14 H14 H 0 1 N N N 23.738 28.071 24.885 -5.516 -1.615 -2.848 H14 97Y 51 97Y H15 H15 H 0 1 N N N 22.576 33.917 28.226 2.441 1.038 -1.240 H15 97Y 52 97Y H16 H16 H 0 1 N N N 21.150 28.359 30.416 -1.796 0.804 1.337 H16 97Y 53 97Y H17 H17 H 0 1 N N N 22.296 34.192 35.323 1.219 6.141 -0.023 H17 97Y 54 97Y H18 H18 H 0 1 N N N 21.437 35.454 34.377 -0.379 6.354 0.733 H18 97Y 55 97Y H19 H19 H 0 1 N N N 20.876 33.749 34.316 0.828 5.286 1.489 H19 97Y 56 97Y H20 H20 H 0 1 N N N 24.482 34.584 34.306 -1.451 4.037 -1.900 H20 97Y 57 97Y H21 H21 H 0 1 N N N 24.721 34.439 32.531 -1.663 5.650 -1.177 H21 97Y 58 97Y H22 H22 H 0 1 N N N 23.933 35.902 33.215 -0.269 5.326 -2.235 H22 97Y 59 97Y H23 H23 H 0 1 N N N 20.976 34.983 26.668 4.717 0.132 -1.029 H23 97Y 60 97Y H24 H24 H 0 1 N N N 17.701 33.307 28.878 3.969 -0.735 3.104 H24 97Y 61 97Y H25 H25 H 0 1 N N N 16.345 36.166 25.460 8.594 -0.873 1.006 H25 97Y 62 97Y H26 H26 H 0 1 N N N 15.087 35.966 26.727 8.001 -2.493 0.567 H26 97Y 63 97Y H27 H27 H 0 1 N N N 15.611 33.439 25.387 8.228 -1.924 -1.836 H27 97Y 64 97Y H28 H28 H 0 1 N N N 15.220 34.719 24.189 8.821 -0.305 -1.397 H28 97Y 65 # 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 97Y F01 C21 SING N N 1 97Y N09 C23 DOUB Y N 2 97Y N09 C18 SING Y N 3 97Y O06 C37 DOUB N N 4 97Y C21 C18 SING N N 5 97Y C21 F02 SING N N 6 97Y C21 F03 SING N N 7 97Y C23 N07 SING Y N 8 97Y C36 C37 SING N N 9 97Y C36 C35 SING N N 10 97Y C18 C22 DOUB Y N 11 97Y C37 O05 SING N N 12 97Y O04 C34 DOUB N N 13 97Y C35 N11 SING N N 14 97Y N07 C22 SING Y N 15 97Y N07 C19 SING N N 16 97Y C34 N11 SING N N 17 97Y C34 C31 SING N N 18 97Y C24 C19 DOUB Y N 19 97Y C24 C28 SING Y N 20 97Y C19 N10 SING Y N 21 97Y C32 C31 DOUB Y N 22 97Y C32 C25 SING Y N 23 97Y C31 C33 SING Y N 24 97Y C28 C20 DOUB Y N 25 97Y C25 C17 DOUB Y N 26 97Y N10 C27 DOUB Y N 27 97Y C33 C26 DOUB Y N 28 97Y C20 C27 SING Y N 29 97Y C20 N08 SING N N 30 97Y C17 C26 SING Y N 31 97Y C17 C13 SING N N 32 97Y C13 N08 SING N N 33 97Y C13 C12 SING N N 34 97Y C12 C16 SING N N 35 97Y C12 C15 SING N N 36 97Y C16 C14 SING N N 37 97Y C15 C14 SING N N 38 97Y C14 C30 SING N N 39 97Y C14 C29 SING N N 40 97Y C13 H1 SING N N 41 97Y C15 H2 SING N N 42 97Y C15 H3 SING N N 43 97Y C22 H4 SING N N 44 97Y C24 H5 SING N N 45 97Y C26 H6 SING N N 46 97Y C28 H7 SING N N 47 97Y O05 H8 SING N N 48 97Y N08 H9 SING N N 49 97Y N11 H10 SING N N 50 97Y C12 H11 SING N N 51 97Y C16 H12 SING N N 52 97Y C16 H13 SING N N 53 97Y C23 H14 SING N N 54 97Y C25 H15 SING N N 55 97Y C27 H16 SING N N 56 97Y C29 H17 SING N N 57 97Y C29 H18 SING N N 58 97Y C29 H19 SING N N 59 97Y C30 H20 SING N N 60 97Y C30 H21 SING N N 61 97Y C30 H22 SING N N 62 97Y C32 H23 SING N N 63 97Y C33 H24 SING N N 64 97Y C35 H25 SING N N 65 97Y C35 H26 SING N N 66 97Y C36 H27 SING N N 67 97Y C36 H28 SING N N 68 # 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 97Y SMILES ACDLabs 12.01 "C(Nc1cnc(cc1)n2cc(C(F)(F)F)nc2)(C3CC(C)(C)C3)c4ccc(cc4)C(=O)NCCC(O)=O" 97Y InChI InChI 1.03 "InChI=1S/C26H28F3N5O3/c1-25(2)11-18(12-25)23(16-3-5-17(6-4-16)24(37)30-10-9-22(35)36)33-19-7-8-21(31-13-19)34-14-20(32-15-34)26(27,28)29/h3-8,13-15,18,23,33H,9-12H2,1-2H3,(H,30,37)(H,35,36)/t23-/m0/s1" 97Y InChIKey InChI 1.03 MYZIDYJMNWEJMC-QHCPKHFHSA-N 97Y SMILES_CANONICAL CACTVS 3.385 "CC1(C)CC(C1)[C@@H](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O" 97Y SMILES CACTVS 3.385 "CC1(C)CC(C1)[CH](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O" 97Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CC(C1)[C@H](c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C" 97Y SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(C1)C(c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C" # 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 97Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine" 97Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[4-[(~{R})-(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)imidazol-1-yl]pyridin-3-yl]amino]methyl]phenyl]carbonylamino]propanoic 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 97Y "Create component" 2017-04-06 RCSB 97Y "Initial release" 2017-05-24 RCSB #