data_QS7 # _chem_comp.id QS7 _chem_comp.name "N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 Cl2 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-16 _chem_comp.pdbx_modified_date 2020-03-20 _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 520.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QS7 _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 6V9C _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 QS7 C4 C1 C 0 1 Y N N 13.717 -2.543 21.561 -0.892 -0.922 -0.857 C4 QS7 1 QS7 C5 C2 C 0 1 Y N N 14.852 -1.774 21.323 -0.503 -0.643 0.471 C5 QS7 2 QS7 C6 C3 C 0 1 Y N N 15.114 -0.673 22.109 -1.483 -0.656 1.474 C6 QS7 3 QS7 N1 N1 N 0 1 Y N N 14.209 -0.348 23.086 -2.730 -0.928 1.137 N1 QS7 4 QS7 N3 N2 N 0 1 Y N N 12.875 -2.222 22.496 -2.170 -1.186 -1.105 N3 QS7 5 QS7 CAV C4 C 0 1 N N N 20.087 -5.934 16.840 6.831 3.007 0.495 CAV QS7 6 QS7 OAU O1 O 0 1 N N N 18.995 -5.921 17.846 5.447 2.799 0.206 OAU QS7 7 QS7 CAO C5 C 0 1 Y N N 18.170 -4.814 17.615 4.991 1.519 0.256 CAO QS7 8 QS7 CAN C6 C 0 1 Y N N 17.213 -4.653 18.586 3.659 1.248 -0.014 CAN QS7 9 QS7 CLAS CL1 CL 0 0 N N N 17.253 -5.708 19.945 2.573 2.540 -0.417 CLAS QS7 10 QS7 CAP C7 C 0 1 Y N N 18.222 -4.002 16.502 5.861 0.486 0.573 CAP QS7 11 QS7 CAL C8 C 0 1 Y N N 17.359 -2.897 16.441 5.402 -0.821 0.626 CAL QS7 12 QS7 OAT O2 O 0 1 N N N 17.332 -1.889 15.475 6.259 -1.830 0.936 OAT QS7 13 QS7 CAW C9 C 0 1 N N N 18.287 -1.960 14.424 7.617 -1.470 1.196 CAW QS7 14 QS7 CAM C10 C 0 1 Y N N 16.436 -2.720 17.435 4.070 -1.101 0.362 CAM QS7 15 QS7 CLAR CL2 CL 0 0 N N N 15.442 -1.428 17.184 3.496 -2.738 0.429 CLAR QS7 16 QS7 CAK C11 C 0 1 Y N N 16.356 -3.592 18.567 3.193 -0.066 0.039 CAK QS7 17 QS7 CAI C12 C 0 1 N N N 15.437 -3.312 19.586 1.768 -0.360 -0.243 CAI QS7 18 QS7 CAJ C13 C 0 1 N N N 15.750 -2.212 20.367 0.849 -0.359 0.771 CAJ QS7 19 QS7 CAH C14 C 0 1 N N N 14.247 -3.986 19.829 1.332 -0.658 -1.609 CAH QS7 20 QS7 OAQ O3 O 0 1 N N N 13.987 -4.992 19.176 2.144 -0.664 -2.517 OAQ QS7 21 QS7 NAG N3 N 0 1 N N N 13.413 -3.623 20.807 0.037 -0.926 -1.866 NAG QS7 22 QS7 CBI C15 C 0 1 N N N 12.120 -4.396 21.129 -0.383 -1.222 -3.238 CBI QS7 23 QS7 C2 C16 C 0 1 Y N N 13.100 -1.133 23.243 -3.060 -1.185 -0.124 C2 QS7 24 QS7 NAX N4 N 0 1 N N N 12.193 -0.807 24.160 -4.379 -1.464 -0.422 NAX QS7 25 QS7 CAY C17 C 0 1 N N S 11.176 -1.702 24.677 -5.385 -1.472 0.643 CAY QS7 26 QS7 CAZ C18 C 0 1 N N N 9.836 -1.540 23.969 -6.612 -2.310 0.222 CAZ QS7 27 QS7 OBA O4 O 0 1 N N N 9.439 -0.268 24.513 -7.747 -1.600 0.762 OBA QS7 28 QS7 CBB C19 C 0 1 N N N 9.825 -0.242 25.948 -7.461 -0.201 0.542 CBB QS7 29 QS7 CBC C20 C 0 1 N N R 10.834 -1.317 26.127 -5.956 -0.052 0.858 CBC QS7 30 QS7 NBD N5 N 0 1 N N N 12.033 -0.868 26.861 -5.330 0.898 -0.064 NBD QS7 31 QS7 CBE C21 C 0 1 N N N 12.428 -1.491 27.986 -5.234 2.200 0.272 CBE QS7 32 QS7 OBH O5 O 0 1 N N N 11.791 -2.435 28.464 -5.668 2.586 1.340 OBH QS7 33 QS7 CBF C22 C 0 1 N N N 13.644 -0.908 28.760 -4.606 3.155 -0.654 CBF QS7 34 QS7 CBG C23 C 0 1 N N N 14.609 0.084 28.101 -4.512 4.439 -0.323 CBG QS7 35 QS7 H1 H1 H 0 1 N N N 16.006 -0.083 21.960 -1.223 -0.447 2.502 H1 QS7 36 QS7 H2 H2 H 0 1 N N N 20.739 -6.802 17.017 7.047 2.659 1.505 H2 QS7 37 QS7 H3 H3 H 0 1 N N N 19.655 -6.000 15.831 7.439 2.451 -0.219 H3 QS7 38 QS7 H4 H4 H 0 1 N N N 20.677 -5.009 16.927 7.062 4.069 0.419 H4 QS7 39 QS7 H5 H5 H 0 1 N N N 18.910 -4.211 15.696 6.900 0.701 0.779 H5 QS7 40 QS7 H6 H6 H 0 1 N N N 18.148 -1.107 13.743 8.040 -0.988 0.315 H6 QS7 41 QS7 H7 H7 H 0 1 N N N 19.302 -1.929 14.848 7.656 -0.783 2.041 H7 QS7 42 QS7 H8 H8 H 0 1 N N N 18.151 -2.899 13.868 8.192 -2.367 1.431 H8 QS7 43 QS7 H9 H9 H 0 1 N N N 16.690 -1.699 20.230 1.152 -0.145 1.785 H9 QS7 44 QS7 H10 H10 H 0 1 N N N 11.602 -3.911 21.969 0.481 -1.180 -3.900 H10 QS7 45 QS7 H11 H11 H 0 1 N N N 11.464 -4.398 20.246 -0.821 -2.220 -3.276 H11 QS7 46 QS7 H12 H12 H 0 1 N N N 12.370 -5.432 21.402 -1.123 -0.488 -3.558 H12 QS7 47 QS7 H13 H13 H 0 1 N N N 12.716 -0.508 24.958 -4.639 -1.655 -1.337 H13 QS7 48 QS7 H14 H14 H 0 1 N N N 11.506 -2.751 24.633 -4.956 -1.855 1.569 H14 QS7 49 QS7 H15 H15 H 0 1 N N N 9.130 -2.340 24.236 -6.680 -2.365 -0.864 H15 QS7 50 QS7 H16 H16 H 0 1 N N N 9.950 -1.502 22.876 -6.552 -3.311 0.650 H16 QS7 51 QS7 H17 H17 H 0 1 N N N 10.259 0.735 26.208 -7.659 0.068 -0.496 H17 QS7 52 QS7 H18 H18 H 0 1 N N N 8.947 -0.434 26.582 -8.053 0.418 1.215 H18 QS7 53 QS7 H19 H19 H 0 1 N N N 10.379 -2.180 26.635 -5.812 0.265 1.891 H19 QS7 54 QS7 H20 H20 H 0 1 N N N 12.559 -0.090 26.517 -4.984 0.591 -0.917 H20 QS7 55 QS7 H21 H21 H 0 1 N N N 13.812 -1.208 29.784 -4.220 2.812 -1.603 H21 QS7 56 QS7 H23 H23 H 0 1 N N N 15.447 0.475 28.660 -4.050 5.140 -1.002 H23 QS7 57 QS7 H24 H24 H 0 1 N N N 14.451 0.392 27.078 -4.897 4.781 0.627 H24 QS7 58 # # 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 QS7 CAW OAT SING N N 1 QS7 OAT CAL SING N N 2 QS7 CAL CAP DOUB Y N 3 QS7 CAL CAM SING Y N 4 QS7 CAP CAO SING Y N 5 QS7 CAV OAU SING N N 6 QS7 CLAR CAM SING N N 7 QS7 CAM CAK DOUB Y N 8 QS7 CAO OAU SING N N 9 QS7 CAO CAN DOUB Y N 10 QS7 CAK CAN SING Y N 11 QS7 CAK CAI SING N N 12 QS7 CAN CLAS SING N N 13 QS7 OAQ CAH DOUB N N 14 QS7 CAI CAH SING N N 15 QS7 CAI CAJ DOUB N N 16 QS7 CAH NAG SING N N 17 QS7 CAJ C5 SING N N 18 QS7 NAG CBI SING N N 19 QS7 NAG C4 SING N N 20 QS7 C5 C4 SING Y N 21 QS7 C5 C6 DOUB Y N 22 QS7 C4 N3 DOUB Y N 23 QS7 C6 N1 SING Y N 24 QS7 N3 C2 SING Y N 25 QS7 N1 C2 DOUB Y N 26 QS7 C2 NAX SING N N 27 QS7 CAZ OBA SING N N 28 QS7 CAZ CAY SING N N 29 QS7 NAX CAY SING N N 30 QS7 OBA CBB SING N N 31 QS7 CAY CBC SING N N 32 QS7 CBB CBC SING N N 33 QS7 CBC NBD SING N N 34 QS7 NBD CBE SING N N 35 QS7 CBE OBH DOUB N N 36 QS7 CBE CBF SING N N 37 QS7 CBG CBF DOUB N N 38 QS7 C6 H1 SING N N 39 QS7 CAV H2 SING N N 40 QS7 CAV H3 SING N N 41 QS7 CAV H4 SING N N 42 QS7 CAP H5 SING N N 43 QS7 CAW H6 SING N N 44 QS7 CAW H7 SING N N 45 QS7 CAW H8 SING N N 46 QS7 CAJ H9 SING N N 47 QS7 CBI H10 SING N N 48 QS7 CBI H11 SING N N 49 QS7 CBI H12 SING N N 50 QS7 NAX H13 SING N N 51 QS7 CAY H14 SING N N 52 QS7 CAZ H15 SING N N 53 QS7 CAZ H16 SING N N 54 QS7 CBB H17 SING N N 55 QS7 CBB H18 SING N N 56 QS7 CBC H19 SING N N 57 QS7 NBD H20 SING N N 58 QS7 CBF H21 SING N N 59 QS7 CBG H23 SING N N 60 QS7 CBG H24 SING N N 61 # # 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 QS7 SMILES ACDLabs 12.01 "c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N3C)=O)NC4C(COC4)NC(=O)[C@H]=C" QS7 InChI InChI 1.03 "InChI=1S/C23H23Cl2N5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14+/m0/s1" QS7 InChIKey InChI 1.03 ZIJVLVUPDVUSMA-UONOGXRCSA-N QS7 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[C@@H]4COC[C@@H]4NC(=O)C=C)nc3N(C)C2=O" QS7 SMILES CACTVS 3.385 "COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[CH]4COC[CH]4NC(=O)C=C)nc3N(C)C2=O" QS7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(cnc(n2)N[C@@H]3COC[C@@H]3NC(=O)C=C)C=C(C1=O)c4c(c(cc(c4Cl)OC)OC)Cl" QS7 SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2c(cnc(n2)NC3COCC3NC(=O)C=C)C=C(C1=O)c4c(c(cc(c4Cl)OC)OC)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 QS7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide" QS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(3~{R},4~{S})-4-[[6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-8-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QS7 "Create component" 2019-12-16 RCSB QS7 "Initial release" 2020-03-25 RCSB ##