data_6U3 # _chem_comp.id 6U3 _chem_comp.name "2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-23 _chem_comp.pdbx_modified_date 2016-07-08 _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 568.641 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6U3 _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 5KKN _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 6U3 OAX O1 O 0 1 Y N N 18.024 83.168 8.319 3.966 3.502 1.490 OAX 6U3 1 6U3 CAL C1 C 0 1 Y N N 18.610 84.175 7.793 5.131 4.181 1.447 CAL 6U3 2 6U3 CAK C2 C 0 1 Y N N 18.541 85.199 8.647 6.033 3.392 0.836 CAK 6U3 3 6U3 NAT N1 N 0 1 Y N N 17.889 84.794 9.729 5.421 2.243 0.510 NAT 6U3 4 6U3 CBC C3 C 0 1 Y N N 17.569 83.528 9.529 4.168 2.307 0.906 CBC 6U3 5 6U3 CBE C4 C 0 1 Y N N 16.902 82.706 10.357 3.159 1.252 0.738 CBE 6U3 6 6U3 CBA C5 C 0 1 Y N N 16.491 82.909 11.618 3.379 0.067 0.153 CBA 6U3 7 6U3 CAB C6 C 0 1 N N N 16.746 84.218 12.361 4.719 -0.330 -0.414 CAB 6U3 8 6U3 SAY S1 S 0 1 Y N N 16.480 81.204 9.925 1.495 1.359 1.282 SAY 6U3 9 6U3 CBH C7 C 0 1 Y N N 15.746 80.815 11.316 1.135 -0.205 0.695 CBH 6U3 10 6U3 CBI C8 C 0 1 Y N N 15.836 81.853 12.184 2.257 -0.774 0.112 CBI 6U3 11 6U3 CBF C9 C 0 1 N N N 15.296 81.697 13.423 2.122 -2.136 -0.447 CBF 6U3 12 6U3 OAG O2 O 0 1 N N N 15.335 82.598 14.267 3.075 -2.687 -0.967 OAG 6U3 13 6U3 NBM N2 N 0 1 N N N 14.682 80.555 13.791 0.932 -2.758 -0.370 NBM 6U3 14 6U3 CBN C10 C 0 1 N N N 14.121 80.451 15.203 0.786 -4.108 -0.920 CBN 6U3 15 6U3 CAD C11 C 0 1 N N N 12.735 81.102 15.307 -0.248 -4.090 -2.048 CAD 6U3 16 6U3 CAC C12 C 0 1 N N N 14.017 79.004 15.725 2.132 -4.583 -1.470 CAC 6U3 17 6U3 CAZ C13 C 0 1 N N N 15.154 81.132 16.161 0.328 -5.046 0.167 CAZ 6U3 18 6U3 OAF O3 O 0 1 N N N 16.330 80.758 16.209 -0.444 -5.945 -0.094 OAF 6U3 19 6U3 NAE N3 N 0 1 N N N 14.708 82.140 16.886 0.776 -4.887 1.428 NAE 6U3 20 6U3 CBG C14 C 0 1 N N N 14.593 79.533 12.892 -0.125 -2.159 0.203 CBG 6U3 21 6U3 OAH O4 O 0 1 N N N 14.018 78.484 13.212 -1.184 -2.754 0.252 OAH 6U3 22 6U3 NBL N4 N 0 1 N N N 15.142 79.662 11.645 -0.047 -0.927 0.727 NBL 6U3 23 6U3 CAS C15 C 0 1 N N N 15.063 78.610 10.575 -1.235 -0.333 1.345 CAS 6U3 24 6U3 CBK C16 C 0 1 N N R 15.687 77.287 10.936 -2.028 0.438 0.288 CBK 6U3 25 6U3 OAW O5 O 0 1 N N N 17.086 77.571 11.153 -1.210 1.472 -0.261 OAW 6U3 26 6U3 CBJ C17 C 0 1 N N N 17.701 77.001 12.311 -1.515 1.796 -1.619 CBJ 6U3 27 6U3 CAQ C18 C 0 1 N N N 17.547 77.928 13.513 -0.247 2.282 -2.328 CAQ 6U3 28 6U3 CAO C19 C 0 1 N N N 18.312 77.358 14.735 -0.600 2.700 -3.758 CAO 6U3 29 6U3 OAV O6 O 0 1 N N N 19.693 77.030 14.389 -1.604 3.716 -3.721 OAV 6U3 30 6U3 CAP C20 C 0 1 N N N 19.828 76.158 13.247 -2.829 3.304 -3.112 CAP 6U3 31 6U3 CAR C21 C 0 1 N N N 19.180 76.829 12.035 -2.566 2.910 -1.656 CAR 6U3 32 6U3 CBD C22 C 0 1 Y N N 15.439 76.334 9.909 -3.251 1.048 0.924 CBD 6U3 33 6U3 CAN C23 C 0 1 Y N N 16.485 75.875 9.107 -3.216 2.354 1.374 CAN 6U3 34 6U3 CAJ C24 C 0 1 Y N N 16.283 74.937 8.092 -4.337 2.915 1.958 CAJ 6U3 35 6U3 CAI C25 C 0 1 Y N N 15.014 74.415 7.862 -5.495 2.171 2.092 CAI 6U3 36 6U3 CAM C26 C 0 1 Y N N 13.949 74.856 8.645 -5.535 0.865 1.643 CAM 6U3 37 6U3 CBB C27 C 0 1 Y N N 14.164 75.791 9.660 -4.413 0.302 1.052 CBB 6U3 38 6U3 OAU O7 O 0 1 N N N 13.126 76.221 10.430 -4.450 -0.983 0.609 OAU 6U3 39 6U3 CAA C28 C 0 1 N N N 12.412 75.161 11.082 -5.676 -1.695 0.786 CAA 6U3 40 6U3 H1 H1 H 0 1 N N N 19.081 84.194 6.822 5.307 5.175 1.832 H1 6U3 41 6U3 H2 H2 H 0 1 N N N 18.946 86.187 8.485 7.066 3.640 0.642 H2 6U3 42 6U3 H3 H3 H 0 1 N N N 15.906 84.907 12.189 5.307 -0.824 0.359 H3 6U3 43 6U3 H4 H4 H 0 1 N N N 16.839 84.016 13.438 4.572 -1.012 -1.251 H4 6U3 44 6U3 H5 H5 H 0 1 N N N 17.676 84.674 11.992 5.245 0.560 -0.758 H5 6U3 45 6U3 H6 H6 H 0 1 N N N 12.362 81.008 16.337 0.083 -3.412 -2.834 H6 6U3 46 6U3 H7 H7 H 0 1 N N N 12.809 82.166 15.039 -0.357 -5.095 -2.457 H7 6U3 47 6U3 H8 H8 H 0 1 N N N 12.041 80.598 14.618 -1.208 -3.752 -1.656 H8 6U3 48 6U3 H9 H9 H 0 1 N N N 13.606 79.010 16.745 2.869 -4.595 -0.667 H9 6U3 49 6U3 H10 H10 H 0 1 N N N 13.354 78.423 15.066 2.023 -5.587 -1.879 H10 6U3 50 6U3 H11 H11 H 0 1 N N N 15.017 78.545 15.736 2.463 -3.904 -2.256 H11 6U3 51 6U3 H12 H12 H 0 1 N N N 15.329 82.628 17.499 1.335 -4.126 1.651 H12 6U3 52 6U3 H13 H13 H 0 1 N N N 13.749 82.416 16.822 0.539 -5.532 2.112 H13 6U3 53 6U3 H14 H14 H 0 1 N N N 15.573 78.995 9.680 -1.860 -1.123 1.764 H14 6U3 54 6U3 H15 H15 H 0 1 N N N 14.001 78.435 10.346 -0.930 0.348 2.139 H15 6U3 55 6U3 H16 H16 H 0 1 N N N 15.238 76.937 11.878 -2.334 -0.244 -0.506 H16 6U3 56 6U3 H17 H17 H 0 1 N N N 17.256 76.023 12.546 -1.901 0.912 -2.127 H17 6U3 57 6U3 H18 H18 H 0 1 N N N 17.953 78.919 13.261 0.167 3.134 -1.790 H18 6U3 58 6U3 H19 H19 H 0 1 N N N 16.480 78.022 13.764 0.486 1.476 -2.355 H19 6U3 59 6U3 H20 H20 H 0 1 N N N 18.312 78.108 15.540 0.291 3.087 -4.253 H20 6U3 60 6U3 H21 H21 H 0 1 N N N 17.803 76.447 15.083 -0.975 1.837 -4.307 H21 6U3 61 6U3 H22 H22 H 0 1 N N N 19.326 75.201 13.452 -3.544 4.126 -3.142 H22 6U3 62 6U3 H23 H23 H 0 1 N N N 20.894 75.977 13.044 -3.234 2.449 -3.653 H23 6U3 63 6U3 H24 H24 H 0 1 N N N 19.320 76.199 11.144 -3.491 2.553 -1.203 H24 6U3 64 6U3 H25 H25 H 0 1 N N N 19.642 77.813 11.865 -2.199 3.775 -1.105 H25 6U3 65 6U3 H26 H26 H 0 1 N N N 17.481 76.257 9.276 -2.313 2.936 1.271 H26 6U3 66 6U3 H27 H27 H 0 1 N N N 17.115 74.616 7.483 -4.308 3.935 2.310 H27 6U3 67 6U3 H28 H28 H 0 1 N N N 14.857 73.679 7.088 -6.369 2.612 2.548 H28 6U3 68 6U3 H29 H29 H 0 1 N N N 12.955 74.474 8.467 -6.439 0.285 1.748 H29 6U3 69 6U3 H30 H30 H 0 1 N N N 11.593 75.585 11.682 -5.918 -1.744 1.847 H30 6U3 70 6U3 H31 H31 H 0 1 N N N 11.997 74.479 10.325 -6.475 -1.179 0.254 H31 6U3 71 6U3 H32 H32 H 0 1 N N N 13.098 74.606 11.739 -5.569 -2.705 0.391 H32 6U3 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 6U3 CAL OAX SING Y N 1 6U3 CAL CAK DOUB Y N 2 6U3 CAI CAJ DOUB Y N 3 6U3 CAI CAM SING Y N 4 6U3 CAJ CAN SING Y N 5 6U3 OAX CBC SING Y N 6 6U3 CAM CBB DOUB Y N 7 6U3 CAK NAT SING Y N 8 6U3 CAN CBD DOUB Y N 9 6U3 CBC NAT DOUB Y N 10 6U3 CBC CBE SING N N 11 6U3 CBB CBD SING Y N 12 6U3 CBB OAU SING N N 13 6U3 CBD CBK SING N N 14 6U3 SAY CBE SING Y N 15 6U3 SAY CBH SING Y N 16 6U3 CBE CBA DOUB Y N 17 6U3 OAU CAA SING N N 18 6U3 CAS CBK SING N N 19 6U3 CAS NBL SING N N 20 6U3 CBK OAW SING N N 21 6U3 OAW CBJ SING N N 22 6U3 CBH NBL SING N N 23 6U3 CBH CBI DOUB Y N 24 6U3 CBA CBI SING Y N 25 6U3 CBA CAB SING N N 26 6U3 NBL CBG SING N N 27 6U3 CAR CBJ SING N N 28 6U3 CAR CAP SING N N 29 6U3 CBI CBF SING N N 30 6U3 CBJ CAQ SING N N 31 6U3 CBG OAH DOUB N N 32 6U3 CBG NBM SING N N 33 6U3 CAP OAV SING N N 34 6U3 CBF NBM SING N N 35 6U3 CBF OAG DOUB N N 36 6U3 CAQ CAO SING N N 37 6U3 NBM CBN SING N N 38 6U3 OAV CAO SING N N 39 6U3 CBN CAD SING N N 40 6U3 CBN CAC SING N N 41 6U3 CBN CAZ SING N N 42 6U3 CAZ OAF DOUB N N 43 6U3 CAZ NAE SING N N 44 6U3 CAL H1 SING N N 45 6U3 CAK H2 SING N N 46 6U3 CAB H3 SING N N 47 6U3 CAB H4 SING N N 48 6U3 CAB H5 SING N N 49 6U3 CAD H6 SING N N 50 6U3 CAD H7 SING N N 51 6U3 CAD H8 SING N N 52 6U3 CAC H9 SING N N 53 6U3 CAC H10 SING N N 54 6U3 CAC H11 SING N N 55 6U3 NAE H12 SING N N 56 6U3 NAE H13 SING N N 57 6U3 CAS H14 SING N N 58 6U3 CAS H15 SING N N 59 6U3 CBK H16 SING N N 60 6U3 CBJ H17 SING N N 61 6U3 CAQ H18 SING N N 62 6U3 CAQ H19 SING N N 63 6U3 CAO H20 SING N N 64 6U3 CAO H21 SING N N 65 6U3 CAP H22 SING N N 66 6U3 CAP H23 SING N N 67 6U3 CAR H24 SING N N 68 6U3 CAR H25 SING N N 69 6U3 CAN H26 SING N N 70 6U3 CAJ H27 SING N N 71 6U3 CAI H28 SING N N 72 6U3 CAM H29 SING N N 73 6U3 CAA H30 SING N N 74 6U3 CAA H31 SING N N 75 6U3 CAA H32 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 6U3 InChI InChI 1.03 "InChI=1S/C28H32N4O7S/c1-16-21-24(33)32(28(2,3)26(29)34)27(35)31(25(21)40-22(16)23-30-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H2,29,34)/t20-/m0/s1" 6U3 InChIKey InChI 1.03 HSRWXLIYNCKHRZ-FQEVSTJZSA-N 6U3 SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1[C@H](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5" 6U3 SMILES CACTVS 3.385 "COc1ccccc1[CH](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5" 6U3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c2c(sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)C[C@@H](c4ccccc4OC)OC5CCOCC5" 6U3 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c2c(sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)CC(c4ccccc4OC)OC5CCOCC5" # 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 6U3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6U3 "Create component" 2016-06-23 RCSB 6U3 "Initial release" 2016-07-13 RCSB #