data_7TL # _chem_comp.id 7TL _chem_comp.name "(2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 Cl F3 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-07 _chem_comp.pdbx_modified_date 2017-02-17 _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 514.905 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7TL _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 5WRE _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 7TL C01 C1 C 0 1 N N N -23.221 -8.050 -2.251 0.799 2.661 -3.859 C01 7TL 1 7TL O02 O1 O 0 1 N N N -24.163 -7.848 -3.308 0.313 1.462 -3.253 O02 7TL 2 7TL C03 C2 C 0 1 N N N -23.798 -7.887 -4.625 0.046 1.509 -1.931 C03 7TL 3 7TL O04 O2 O 0 1 N N N -22.572 -8.030 -4.753 0.221 2.541 -1.311 O04 7TL 4 7TL C05 C3 C 0 1 N N N -24.702 -7.764 -5.738 -0.438 0.358 -1.266 C05 7TL 5 7TL C06 C4 C 0 1 N N N -24.374 -8.089 -7.033 0.430 -0.594 -0.872 C06 7TL 6 7TL N07 N1 N 0 1 N N N -25.339 -8.069 -8.065 -0.035 -1.712 -0.232 N07 7TL 7 7TL C08 C5 C 0 1 N N N -26.673 -7.860 -7.744 -1.377 -2.033 -0.306 C08 7TL 8 7TL N09 N2 N 0 1 N N N -27.080 -7.729 -6.509 -2.260 -1.155 -0.668 N09 7TL 9 7TL C10 C6 C 0 1 N N R -26.190 -7.782 -5.321 -1.911 0.219 -1.006 C10 7TL 10 7TL C11 C7 C 0 1 Y N N -26.701 -9.150 -4.612 -2.296 1.117 0.141 C11 7TL 11 7TL C12 C8 C 0 1 Y N N -26.716 -10.379 -5.306 -2.288 0.628 1.434 C12 7TL 12 7TL C13 C9 C 0 1 Y N N -27.169 -11.603 -4.749 -2.641 1.451 2.487 C13 7TL 13 7TL C14 C10 C 0 1 Y N N -27.657 -11.594 -3.454 -3.003 2.766 2.247 C14 7TL 14 7TL C15 C11 C 0 1 Y N N -27.695 -10.429 -2.714 -3.011 3.255 0.952 C15 7TL 15 7TL C16 C12 C 0 1 Y N N -27.221 -9.259 -3.342 -2.652 2.432 -0.100 C16 7TL 16 7TL CL1 CL1 CL 0 0 N N N -27.287 -7.739 -2.386 -2.655 3.047 -1.723 CL17 7TL 17 7TL F18 F1 F 0 1 N N N -28.098 -12.763 -2.940 -3.350 3.570 3.276 F18 7TL 18 7TL C19 C13 C 0 1 Y N N -27.676 -7.883 -8.914 -1.813 -3.400 0.033 C19 7TL 19 7TL N20 N3 N 0 1 Y N N -27.474 -7.853 -10.225 -1.032 -4.373 0.415 N20 7TL 20 7TL C21 C14 C 0 1 Y N N -28.666 -7.964 -11.014 -1.624 -5.513 0.674 C21 7TL 21 7TL C22 C15 C 0 1 Y N N -29.825 -8.109 -10.265 -2.954 -5.529 0.512 C22 7TL 22 7TL S23 S1 S 0 1 Y N N -29.400 -8.106 -8.584 -3.474 -3.984 -0.005 S23 7TL 23 7TL C24 C16 C 0 1 N N N -23.001 -8.470 -7.608 1.905 -0.429 -1.134 C24 7TL 24 7TL N25 N4 N 0 1 N N N -23.013 -9.126 -8.925 2.621 -0.331 0.145 N25 7TL 25 7TL C26 C17 C 0 1 N N N -23.549 -10.497 -8.882 2.322 0.949 0.823 C26 7TL 26 7TL C27 C18 C 0 1 N N N -23.333 -10.859 -10.341 3.601 1.377 1.566 C27 7TL 27 7TL C28 C19 C 0 1 N N N -22.230 -9.942 -10.889 4.643 0.282 1.240 C28 7TL 28 7TL C29 C20 C 0 1 N N S -21.805 -9.094 -9.719 4.092 -0.343 -0.067 C29 7TL 29 7TL C30 C21 C 0 1 N N N -21.254 -7.717 -10.139 4.593 -1.753 -0.235 C30 7TL 30 7TL O31 O3 O 0 1 N N N -21.985 -6.682 -10.065 5.910 -1.989 -0.342 O31 7TL 31 7TL O32 O4 O 0 1 N N N -20.062 -7.700 -10.513 3.810 -2.673 -0.273 O32 7TL 32 7TL F33 F2 F 0 1 N N N -24.477 -10.743 -11.087 3.368 1.430 2.944 F33 7TL 33 7TL F34 F3 F 0 1 N N N -23.061 -12.165 -10.480 4.041 2.620 1.099 F34 7TL 34 7TL H1 H1 H 0 1 N N N -23.735 -7.975 -1.282 0.061 3.454 -3.737 H1 7TL 35 7TL H2 H2 H 0 1 N N N -22.768 -9.048 -2.349 1.733 2.957 -3.381 H2 7TL 36 7TL H3 H3 H 0 1 N N N -22.435 -7.283 -2.309 0.973 2.487 -4.921 H3 7TL 37 7TL H4 H4 H 0 1 N N N -26.360 -10.388 -6.326 -2.006 -0.397 1.622 H4 7TL 38 7TL H5 H5 H 0 1 N N N -27.134 -12.518 -5.321 -2.635 1.068 3.497 H5 7TL 39 7TL H6 H6 H 0 1 N N N -28.070 -10.415 -1.701 -3.294 4.280 0.764 H6 7TL 40 7TL H7 H7 H 0 1 N N N -28.662 -7.937 -12.094 -1.075 -6.385 0.997 H7 7TL 41 7TL H8 H8 H 0 1 N N N -30.824 -8.207 -10.662 -3.595 -6.382 0.680 H8 7TL 42 7TL H9 H9 H 0 1 N N N -22.516 -9.154 -6.896 2.273 -1.290 -1.692 H9 7TL 43 7TL H10 H10 H 0 1 N N N -22.406 -7.549 -7.696 2.072 0.478 -1.715 H10 7TL 44 7TL H12 H12 H 0 1 N N N -24.612 -10.519 -8.601 2.050 1.705 0.086 H12 7TL 45 7TL H13 H13 H 0 1 N N N -22.977 -11.146 -8.203 1.506 0.811 1.532 H13 7TL 46 7TL H14 H14 H 0 1 N N N -21.383 -10.537 -11.262 5.626 0.722 1.072 H14 7TL 47 7TL H15 H15 H 0 1 N N N -22.621 -9.311 -11.701 4.682 -0.462 2.036 H15 7TL 48 7TL H16 H16 H 0 1 N N N -21.007 -9.626 -9.180 4.361 0.268 -0.928 H16 7TL 49 7TL H17 H17 H 0 1 N N N -21.485 -5.921 -10.334 6.184 -2.910 -0.449 H17 7TL 50 7TL H18 H18 H 0 1 N N N -25.064 -8.204 -9.017 0.575 -2.276 0.270 H18 7TL 51 7TL H19 H19 H 0 1 N N N -26.396 -6.937 -4.647 -2.461 0.523 -1.896 H19 7TL 52 # 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 7TL F33 C27 SING N N 1 7TL C21 C22 DOUB Y N 2 7TL C21 N20 SING Y N 3 7TL C28 C27 SING N N 4 7TL C28 C29 SING N N 5 7TL O32 C30 DOUB N N 6 7TL F34 C27 SING N N 7 7TL C27 C26 SING N N 8 7TL C22 S23 SING Y N 9 7TL N20 C19 DOUB Y N 10 7TL C30 O31 SING N N 11 7TL C30 C29 SING N N 12 7TL C29 N25 SING N N 13 7TL N25 C26 SING N N 14 7TL N25 C24 SING N N 15 7TL C19 S23 SING Y N 16 7TL C19 C08 SING N N 17 7TL N07 C08 SING N N 18 7TL N07 C06 SING N N 19 7TL C08 N09 DOUB N N 20 7TL C24 C06 SING N N 21 7TL C06 C05 DOUB N N 22 7TL N09 C10 SING N N 23 7TL C05 C10 SING N N 24 7TL C05 C03 SING N N 25 7TL C10 C11 SING N N 26 7TL C12 C13 DOUB Y N 27 7TL C12 C11 SING Y N 28 7TL O04 C03 DOUB N N 29 7TL C13 C14 SING Y N 30 7TL C03 O02 SING N N 31 7TL C11 C16 DOUB Y N 32 7TL C14 F18 SING N N 33 7TL C14 C15 DOUB Y N 34 7TL C16 C15 SING Y N 35 7TL C16 CL1 SING N N 36 7TL O02 C01 SING N N 37 7TL C01 H1 SING N N 38 7TL C01 H2 SING N N 39 7TL C01 H3 SING N N 40 7TL C12 H4 SING N N 41 7TL C13 H5 SING N N 42 7TL C15 H6 SING N N 43 7TL C21 H7 SING N N 44 7TL C22 H8 SING N N 45 7TL C24 H9 SING N N 46 7TL C24 H10 SING N N 47 7TL C26 H12 SING N N 48 7TL C26 H13 SING N N 49 7TL C28 H14 SING N N 50 7TL C28 H15 SING N N 51 7TL C29 H16 SING N N 52 7TL O31 H17 SING N N 53 7TL N07 H18 SING N N 54 7TL C10 H19 SING N N 55 # 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 7TL InChI InChI 1.03 "InChI=1S/C21H18ClF3N4O4S/c1-33-20(32)15-13(8-29-9-21(24,25)7-14(29)19(30)31)27-17(18-26-4-5-34-18)28-16(15)11-3-2-10(23)6-12(11)22/h2-6,14,16H,7-9H2,1H3,(H,27,28)(H,30,31)/t14-,16-/m0/s1" 7TL InChIKey InChI 1.03 PEWCUEKNYZSVSW-HOCLYGCPSA-N 7TL SMILES_CANONICAL CACTVS 3.385 "COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c3ccc(F)cc3Cl)c4sccn4" 7TL SMILES CACTVS 3.385 "COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[CH]1c3ccc(F)cc3Cl)c4sccn4" 7TL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)C1=C(NC(=N[C@H]1c2ccc(cc2Cl)F)c3nccs3)CN4CC(C[C@H]4C(=O)O)(F)F" 7TL SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3nccs3)CN4CC(CC4C(=O)O)(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 7TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-1-[[(4~{R})-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-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 7TL "Create component" 2016-12-07 PDBJ 7TL "Initial release" 2017-02-22 RCSB #