data_7H5 # _chem_comp.id 7H5 _chem_comp.name ;(3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 Cl F3 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-25 _chem_comp.pdbx_modified_date 2017-01-20 _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 640.074 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7H5 _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 5TPG _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 7H5 C4 C1 C 0 1 N N N 15.345 -4.390 18.186 10.583 0.357 -0.823 C4 7H5 1 7H5 C5 C2 C 0 1 N N N 10.923 -5.649 19.531 6.514 -1.359 0.914 C5 7H5 2 7H5 C6 C3 C 0 1 N N N 9.918 -6.604 20.129 5.050 -1.638 0.559 C6 7H5 3 7H5 C7 C4 C 0 1 Y N N 8.831 -8.760 19.590 2.889 -0.715 0.689 C7 7H5 4 7H5 F F1 F 0 1 N N N 7.357 -11.349 24.049 -3.625 -0.447 1.804 F 7H5 5 7H5 C3 C5 C 0 1 N N N 13.028 -5.234 18.340 8.459 0.179 0.512 C3 7H5 6 7H5 C2 C6 C 0 1 N N S 14.492 -5.536 18.590 9.092 0.576 -0.847 C2 7H5 7 7H5 C1 C7 C 0 1 N N N 13.212 -6.615 20.329 7.031 -0.460 -1.374 C1 7H5 8 7H5 O O1 O 0 1 N N N 15.441 -4.115 16.899 11.057 -0.630 -1.333 O 7H5 9 7H5 C C8 C 0 1 N N N 12.267 -6.260 19.152 7.002 -0.146 0.129 C 7H5 10 7H5 N N1 N 0 1 N N N 14.436 -5.876 19.995 8.442 -0.350 -1.809 N 7H5 11 7H5 O4 O2 O 0 1 N N N 3.698 -15.118 16.769 -7.634 -3.119 -1.561 O4 7H5 12 7H5 S S1 S 0 1 N N N 3.695 -13.746 17.158 -7.348 -2.156 -0.556 S 7H5 13 7H5 O3 O3 O 0 1 N N N 2.424 -13.123 16.891 -8.132 -0.978 -0.426 O3 7H5 14 7H5 C25 C9 C 0 1 N N N 4.741 -12.903 16.183 -7.138 -2.962 1.055 C25 7H5 15 7H5 C23 C10 C 0 1 Y N N 4.058 -13.652 18.705 -5.739 -1.565 -0.965 C23 7H5 16 7H5 C22 C11 C 0 1 Y N N 4.747 -14.684 19.335 -4.868 -2.371 -1.676 C22 7H5 17 7H5 C21 C12 C 0 1 Y N N 5.027 -14.591 20.702 -3.604 -1.913 -2.001 C21 7H5 18 7H5 C20 C13 C 0 1 Y N N 4.578 -13.491 21.434 -3.205 -0.648 -1.617 C20 7H5 19 7H5 C24 C14 C 0 1 Y N N 3.612 -12.548 19.437 -5.353 -0.297 -0.581 C24 7H5 20 7H5 C19 C15 C 0 1 Y N N 3.866 -12.457 20.804 -4.079 0.168 -0.901 C19 7H5 21 7H5 C14 C16 C 0 1 Y N N 3.380 -11.213 21.478 -3.658 1.530 -0.491 C14 7H5 22 7H5 C15 C17 C 0 1 Y N N 2.074 -10.783 21.293 -4.403 2.640 -0.884 C15 7H5 23 7H5 C16 C18 C 0 1 Y N N 1.629 -9.599 21.877 -4.007 3.906 -0.499 C16 7H5 24 7H5 CL CL1 CL 0 0 N N N -0.051 -9.070 21.656 -4.934 5.290 -0.987 CL 7H5 25 7H5 C17 C19 C 0 1 Y N N 2.455 -8.801 22.647 -2.872 4.072 0.276 C17 7H5 26 7H5 C18 C20 C 0 1 Y N N 3.763 -9.170 22.841 -2.129 2.973 0.668 C18 7H5 27 7H5 C13 C21 C 0 1 Y N N 4.277 -10.347 22.290 -2.520 1.704 0.294 C13 7H5 28 7H5 C11 C22 C 0 1 N N R 5.706 -10.686 22.540 -1.713 0.507 0.728 C11 7H5 29 7H5 C12 C23 C 0 1 N N N 6.069 -10.994 23.992 -2.298 -0.060 2.022 C12 7H5 30 7H5 F2 F2 F 0 1 N N N 5.901 -9.937 24.759 -2.256 0.918 3.022 F2 7H5 31 7H5 F1 F3 F 0 1 N N N 5.303 -11.980 24.415 -1.549 -1.171 2.425 F1 7H5 32 7H5 O2 O4 O 0 1 N N N 6.401 -9.536 22.097 -0.358 0.902 0.951 O2 7H5 33 7H5 C9 C24 C 0 1 Y N N 7.121 -9.623 20.952 0.600 -0.032 0.732 C9 7H5 34 7H5 C8 C25 C 0 1 Y N N 8.080 -8.689 20.753 1.940 0.276 0.927 C8 7H5 35 7H5 N2 N2 N 0 1 Y N N 6.929 -10.619 20.070 0.267 -1.254 0.328 N2 7H5 36 7H5 C10 C26 C 0 1 Y N N 7.712 -10.698 18.983 1.196 -2.174 0.112 C10 7H5 37 7H5 N4 N3 N 0 1 N N N 7.492 -11.691 18.135 0.811 -3.435 -0.308 N4 7H5 38 7H5 N3 N4 N 0 1 Y N N 8.657 -9.787 18.753 2.484 -1.917 0.287 N3 7H5 39 7H5 N1 N5 N 0 1 N N N 9.859 -7.863 19.399 4.239 -0.452 0.865 N1 7H5 40 7H5 C26 C27 C 0 1 N N N 10.989 -8.459 18.687 4.659 0.703 0.062 C26 7H5 41 7H5 C27 C28 C 0 1 N N N 11.977 -7.424 18.228 6.109 1.060 0.401 C27 7H5 42 7H5 O1 O5 O 0 1 N N N 15.914 -3.693 19.016 11.385 1.262 -0.240 O1 7H5 43 7H5 H1 H1 H 0 1 N N N 11.109 -4.850 20.264 6.597 -1.159 1.983 H1 7H5 44 7H5 H2 H2 H 0 1 N N N 10.480 -5.216 18.622 7.121 -2.227 0.659 H2 7H5 45 7H5 H3 H3 H 0 1 N N N 8.924 -6.133 20.106 4.972 -1.867 -0.504 H3 7H5 46 7H5 H4 H4 H 0 1 N N N 10.202 -6.811 21.171 4.690 -2.485 1.142 H4 7H5 47 7H5 H5 H5 H 0 1 N N N 12.781 -4.216 18.676 8.955 -0.699 0.927 H5 7H5 48 7H5 H6 H6 H 0 1 N N N 12.790 -5.335 17.271 8.497 1.013 1.214 H6 7H5 49 7H5 H7 H7 H 0 1 N N N 14.776 -6.423 18.004 8.861 1.613 -1.090 H7 7H5 50 7H5 H8 H8 H 0 1 N N N 12.794 -6.277 21.289 6.665 -1.472 -1.550 H8 7H5 51 7H5 H9 H9 H 0 1 N N N 13.402 -7.698 20.373 6.416 0.258 -1.916 H9 7H5 52 7H5 H10 H10 H 0 1 N N N 15.228 -6.442 20.223 8.503 0.006 -2.751 H10 7H5 53 7H5 H12 H12 H 0 1 N N N 4.744 -11.843 16.477 -6.417 -3.775 0.964 H12 7H5 54 7H5 H13 H13 H 0 1 N N N 5.755 -13.316 16.290 -6.775 -2.234 1.781 H13 7H5 55 7H5 H14 H14 H 0 1 N N N 4.417 -12.992 15.135 -8.095 -3.362 1.389 H14 7H5 56 7H5 H15 H15 H 0 1 N N N 5.063 -15.550 18.773 -5.176 -3.361 -1.978 H15 7H5 57 7H5 H16 H16 H 0 1 N N N 5.591 -15.371 21.192 -2.927 -2.546 -2.555 H16 7H5 58 7H5 H17 H17 H 0 1 N N N 4.780 -13.434 22.493 -2.218 -0.292 -1.871 H17 7H5 59 7H5 H18 H18 H 0 1 N N N 3.067 -11.760 18.939 -6.036 0.333 -0.030 H18 7H5 60 7H5 H19 H19 H 0 1 N N N 1.397 -11.371 20.691 -5.289 2.510 -1.489 H19 7H5 61 7H5 H20 H20 H 0 1 N N N 2.074 -7.894 23.093 -2.565 5.064 0.575 H20 7H5 62 7H5 H21 H21 H 0 1 N N N 4.409 -8.537 23.432 -1.244 3.109 1.272 H21 7H5 63 7H5 H22 H22 H 0 1 N N N 5.981 -11.553 21.921 -1.746 -0.255 -0.051 H22 7H5 64 7H5 H23 H23 H 0 1 N N N 8.255 -7.910 21.480 2.240 1.260 1.255 H23 7H5 65 7H5 H24 H24 H 0 1 N N N 8.124 -11.617 17.363 -0.128 -3.636 -0.440 H24 7H5 66 7H5 H25 H25 H 0 1 N N N 7.635 -12.564 18.600 1.481 -4.117 -0.470 H25 7H5 67 7H5 H26 H26 H 0 1 N N N 10.609 -9.001 17.808 4.583 0.457 -0.997 H26 7H5 68 7H5 H27 H27 H 0 1 N N N 11.500 -9.164 19.359 4.014 1.554 0.285 H27 7H5 69 7H5 H28 H28 H 0 1 N N N 12.930 -7.941 18.044 6.179 1.335 1.454 H28 7H5 70 7H5 H29 H29 H 0 1 N N N 11.598 -7.006 17.284 6.431 1.898 -0.217 H29 7H5 71 7H5 H30 H30 H 0 1 N N N 16.383 -2.994 18.575 12.334 1.078 -0.250 H30 7H5 72 # 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 7H5 C25 S SING N N 1 7H5 O4 S DOUB N N 2 7H5 O3 S DOUB N N 3 7H5 O C4 DOUB N N 4 7H5 S C23 SING N N 5 7H5 N4 C10 SING N N 6 7H5 C4 C2 SING N N 7 7H5 C4 O1 SING N N 8 7H5 C27 C26 SING N N 9 7H5 C27 C SING N N 10 7H5 C3 C2 SING N N 11 7H5 C3 C SING N N 12 7H5 C2 N SING N N 13 7H5 C26 N1 SING N N 14 7H5 C23 C22 DOUB Y N 15 7H5 C23 C24 SING Y N 16 7H5 N3 C10 DOUB Y N 17 7H5 N3 C7 SING Y N 18 7H5 C10 N2 SING Y N 19 7H5 C C5 SING N N 20 7H5 C C1 SING N N 21 7H5 C22 C21 SING Y N 22 7H5 N1 C7 SING N N 23 7H5 N1 C6 SING N N 24 7H5 C24 C19 DOUB Y N 25 7H5 C5 C6 SING N N 26 7H5 C7 C8 DOUB Y N 27 7H5 N C1 SING N N 28 7H5 N2 C9 DOUB Y N 29 7H5 C21 C20 DOUB Y N 30 7H5 C8 C9 SING Y N 31 7H5 C19 C20 SING Y N 32 7H5 C19 C14 SING N N 33 7H5 C9 O2 SING N N 34 7H5 C15 C14 DOUB Y N 35 7H5 C15 C16 SING Y N 36 7H5 C14 C13 SING Y N 37 7H5 CL C16 SING N N 38 7H5 C16 C17 DOUB Y N 39 7H5 O2 C11 SING N N 40 7H5 C13 C11 SING N N 41 7H5 C13 C18 DOUB Y N 42 7H5 C11 C12 SING N N 43 7H5 C17 C18 SING Y N 44 7H5 C12 F SING N N 45 7H5 C12 F1 SING N N 46 7H5 C12 F2 SING N N 47 7H5 C5 H1 SING N N 48 7H5 C5 H2 SING N N 49 7H5 C6 H3 SING N N 50 7H5 C6 H4 SING N N 51 7H5 C3 H5 SING N N 52 7H5 C3 H6 SING N N 53 7H5 C2 H7 SING N N 54 7H5 C1 H8 SING N N 55 7H5 C1 H9 SING N N 56 7H5 N H10 SING N N 57 7H5 C25 H12 SING N N 58 7H5 C25 H13 SING N N 59 7H5 C25 H14 SING N N 60 7H5 C22 H15 SING N N 61 7H5 C21 H16 SING N N 62 7H5 C20 H17 SING N N 63 7H5 C24 H18 SING N N 64 7H5 C15 H19 SING N N 65 7H5 C17 H20 SING N N 66 7H5 C18 H21 SING N N 67 7H5 C11 H22 SING N N 68 7H5 C8 H23 SING N N 69 7H5 N4 H24 SING N N 70 7H5 N4 H25 SING N N 71 7H5 C26 H26 SING N N 72 7H5 C26 H27 SING N N 73 7H5 C27 H28 SING N N 74 7H5 C27 H29 SING N N 75 7H5 O1 H30 SING N N 76 # 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 7H5 SMILES ACDLabs 12.01 "C(C5CC4(CCN(c3cc(OC(c2c(c1cccc(S(=O)(=O)C)c1)cc(cc2)Cl)C(F)(F)F)nc(N)n3)CC4)CN5)(O)=O" 7H5 InChI InChI 1.03 "InChI=1S/C28H29ClF3N5O5S/c1-43(40,41)18-4-2-3-16(11-18)20-12-17(29)5-6-19(20)24(28(30,31)32)42-23-13-22(35-26(33)36-23)37-9-7-27(8-10-37)14-21(25(38)39)34-15-27/h2-6,11-13,21,24,34H,7-10,14-15H2,1H3,(H,38,39)(H2,33,35,36)/t21-,24+/m0/s1" 7H5 InChIKey InChI 1.03 VILFJXJLOMHHDU-XUZZJYLKSA-N 7H5 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1cccc(c1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)N4CCC5(CC4)CN[C@@H](C5)C(O)=O)C(F)(F)F" 7H5 SMILES CACTVS 3.385 "C[S](=O)(=O)c1cccc(c1)c2cc(Cl)ccc2[CH](Oc3cc(nc(N)n3)N4CCC5(CC4)CN[CH](C5)C(O)=O)C(F)(F)F" 7H5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1cccc(c1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n3)N)N4CCC5(CC4)C[C@H](NC5)C(=O)O)Cl" 7H5 SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1cccc(c1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)N4CCC5(CC4)CC(NC5)C(=O)O)Cl" # 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 7H5 "SYSTEMATIC NAME" ACDLabs 12.01 ;(3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid ; 7H5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-8-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylsulfonylphenyl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic 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 7H5 "Create component" 2016-10-25 RCSB 7H5 "Initial release" 2017-01-25 RCSB #