data_KQQ # _chem_comp.id KQQ _chem_comp.name "3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N8 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-28 _chem_comp.pdbx_modified_date 2014-10-03 _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 548.660 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KQQ _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 4PNI _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 KQQ OAH O1 O 0 1 N N N -11.404 -0.252 -26.233 -6.707 -1.741 -0.596 OAH KQQ 1 KQQ CAF C1 C 0 1 N N N -12.025 -1.287 -26.332 -7.151 -0.711 -0.122 CAF KQQ 2 KQQ NAG N1 N 0 1 N N N -11.524 -2.345 -26.951 -8.483 -0.543 -0.005 NAG KQQ 3 KQQ CAD C2 C 0 1 Y N N -13.339 -1.481 -25.720 -6.267 0.306 0.313 CAD KQQ 4 KQQ SAC S1 S 0 1 Y N N -14.117 -3.057 -25.867 -6.749 1.841 1.023 SAC KQQ 5 KQQ CAB C3 C 0 1 Y N N -15.458 -2.542 -24.977 -5.123 2.329 1.195 CAB KQQ 6 KQQ CAA C4 C 0 1 Y N N -15.324 -1.196 -24.562 -4.287 1.391 0.744 CAA KQQ 7 KQQ CAE C5 C 0 1 Y N N -14.148 -0.592 -25.015 -4.895 0.251 0.252 CAE KQQ 8 KQQ NAI N2 N 0 1 N N N -13.627 0.713 -24.920 -4.190 -0.838 -0.256 NAI KQQ 9 KQQ C4 C6 C 0 1 Y N N -14.244 1.752 -24.328 -2.815 -0.769 -0.396 C4 KQQ 10 KQQ N3 N3 N 0 1 Y N N -15.555 1.712 -24.077 -2.138 0.285 0.049 N3 KQQ 11 KQQ C5 C7 C 0 1 Y N N -13.575 3.030 -24.131 -2.102 -1.812 -1.006 C5 KQQ 12 KQQ CAP C8 C 0 1 Y N N -12.212 3.494 -24.260 -2.459 -3.099 -1.602 CAP KQQ 13 KQQ CAQ C9 C 0 1 Y N N -12.249 4.780 -23.834 -1.316 -3.661 -2.027 CAQ KQQ 14 KQQ NAR N4 N 0 1 Y N N -13.515 5.080 -23.377 -0.258 -2.832 -1.747 NAR KQQ 15 KQQ C6 C10 C 0 1 Y N N -14.371 4.070 -23.532 -0.704 -1.698 -1.126 C6 KQQ 16 KQQ N1 N5 N 0 1 Y N N -15.708 3.928 -23.278 -0.110 -0.603 -0.655 N1 KQQ 17 KQQ C2 C11 C 0 1 Y N N -16.281 2.725 -23.537 -0.820 0.355 -0.082 C2 KQQ 18 KQQ NAS N6 N 0 1 N N N -17.603 2.632 -23.256 -0.161 1.476 0.398 NAS KQQ 19 KQQ CAT C12 C 0 1 Y N N -18.439 1.582 -23.542 1.217 1.619 0.194 CAT KQQ 20 KQQ CAY C13 C 0 1 Y N N -19.547 1.466 -22.688 1.765 2.882 -0.019 CAY KQQ 21 KQQ OAZ O2 O 0 1 N N N -19.683 2.404 -21.708 0.962 3.980 -0.026 OAZ KQQ 22 KQQ CBA C14 C 0 1 N N N -20.719 2.430 -20.723 1.591 5.244 -0.250 CBA KQQ 23 KQQ CAU C15 C 0 1 Y N N -18.301 0.651 -24.546 2.042 0.506 0.207 CAU KQQ 24 KQQ CAV C16 C 0 1 Y N N -19.194 -0.445 -24.675 3.409 0.650 0.004 CAV KQQ 25 KQQ CAW C17 C 0 1 Y N N -20.248 -0.557 -23.783 3.952 1.906 -0.216 CAW KQQ 26 KQQ CAX C18 C 0 1 Y N N -20.415 0.372 -22.807 3.127 3.020 -0.222 CAX KQQ 27 KQQ NBB N7 N 0 1 N N N -18.943 -1.395 -25.627 4.226 -0.491 0.031 NBB KQQ 28 KQQ C C19 C 0 1 N N N -18.479 -1.137 -26.858 3.755 -1.660 0.509 C KQQ 29 KQQ CA C20 C 0 1 N N N -18.134 -2.329 -27.734 4.664 -2.859 0.598 CA KQQ 30 KQQ N N8 N 0 1 N N N -17.411 -1.801 -28.896 3.918 -3.999 1.146 N KQQ 31 KQQ CBL C21 C 0 1 N N N -16.147 -1.050 -28.634 4.694 -5.241 1.028 CBL KQQ 32 KQQ CBM C22 C 0 1 N N N -17.091 -2.891 -29.878 3.528 -3.752 2.541 CBM KQQ 33 KQQ O O3 O 0 1 N N N -18.362 0.040 -27.325 2.600 -1.747 0.867 O KQQ 34 KQQ CBC C23 C 0 1 N N N -19.219 -2.733 -25.114 5.604 -0.390 -0.470 CBC KQQ 35 KQQ CBD C24 C 0 1 N N N -20.709 -2.622 -25.002 6.213 0.901 0.092 CBD KQQ 36 KQQ CBE C25 C 0 1 N N N -21.162 -1.755 -23.839 5.428 2.095 -0.450 CBE KQQ 37 KQQ CBG C26 C 0 1 N N N -22.627 -1.335 -23.918 5.893 3.368 0.260 CBG KQQ 38 KQQ CBF C27 C 0 1 N N N -20.931 -2.480 -22.508 5.688 2.231 -1.951 CBF KQQ 39 KQQ H1 H1 H 0 1 N N N -10.609 -2.303 -27.352 -9.088 -1.241 -0.299 H1 KQQ 40 KQQ H2 H2 H 0 1 N N N -12.061 -3.186 -27.017 -8.836 0.278 0.373 H2 KQQ 41 KQQ H3 H3 H 0 1 N N N -16.312 -3.164 -24.753 -4.811 3.274 1.613 H3 KQQ 42 KQQ H4 H4 H 0 1 N N N -16.058 -0.686 -23.955 -3.214 1.512 0.766 H4 KQQ 43 KQQ H5 H5 H 0 1 N N N -12.728 0.881 -25.324 -4.664 -1.645 -0.512 H5 KQQ 44 KQQ H6 H6 H 0 1 N N N -11.356 2.940 -24.616 -3.451 -3.517 -1.685 H6 KQQ 45 KQQ H7 H7 H 0 1 N N N -11.414 5.465 -23.850 -1.240 -4.622 -2.515 H7 KQQ 46 KQQ H8 H8 H 0 1 N N N -13.764 5.960 -22.973 0.669 -3.023 -1.959 H8 KQQ 47 KQQ H9 H9 H 0 1 N N N -18.015 3.414 -22.789 -0.654 2.161 0.876 H9 KQQ 48 KQQ H10 H10 H 0 1 N N N -20.577 3.299 -20.064 2.329 5.425 0.532 H10 KQQ 49 KQQ H11 H11 H 0 1 N N N -21.697 2.504 -21.221 2.086 5.236 -1.221 H11 KQQ 50 KQQ H12 H12 H 0 1 N N N -20.680 1.507 -20.126 0.840 6.033 -0.230 H12 KQQ 51 KQQ H13 H13 H 0 1 N N N -17.492 0.757 -25.254 1.623 -0.475 0.376 H13 KQQ 52 KQQ H14 H14 H 0 1 N N N -21.232 0.266 -22.109 3.548 4.000 -0.391 H14 KQQ 53 KQQ H15 H15 H 0 1 N N N -19.053 -2.840 -28.059 5.032 -3.110 -0.397 H15 KQQ 54 KQQ H16 H16 H 0 1 N N N -17.498 -3.035 -27.180 5.507 -2.629 1.250 H16 KQQ 55 KQQ H18 H18 H 0 1 N N N -16.343 -0.240 -27.916 5.629 -5.139 1.578 H18 KQQ 56 KQQ H19 H19 H 0 1 N N N -15.394 -1.735 -28.217 4.118 -6.070 1.442 H19 KQQ 57 KQQ H20 H20 H 0 1 N N N -15.773 -0.622 -29.576 4.909 -5.437 -0.022 H20 KQQ 58 KQQ H21 H21 H 0 1 N N N -18.002 -3.468 -30.096 4.423 -3.665 3.158 H21 KQQ 59 KQQ H22 H22 H 0 1 N N N -16.708 -2.446 -30.808 2.955 -2.827 2.599 H22 KQQ 60 KQQ H23 H23 H 0 1 N N N -16.328 -3.558 -29.450 2.918 -4.581 2.900 H23 KQQ 61 KQQ H24 H24 H 0 1 N N N -18.913 -3.519 -25.820 6.183 -1.250 -0.134 H24 KQQ 62 KQQ H25 H25 H 0 1 N N N -18.742 -2.910 -24.139 5.598 -0.352 -1.560 H25 KQQ 63 KQQ H26 H26 H 0 1 N N N -21.098 -2.186 -25.934 6.155 0.888 1.180 H26 KQQ 64 KQQ H27 H27 H 0 1 N N N -21.125 -3.631 -24.868 7.255 0.978 -0.219 H27 KQQ 65 KQQ H28 H28 H 0 1 N N N -22.878 -0.713 -23.046 6.957 3.518 0.078 H28 KQQ 66 KQQ H29 H29 H 0 1 N N N -22.794 -0.758 -24.840 5.335 4.222 -0.124 H29 KQQ 67 KQQ H30 H30 H 0 1 N N N -23.265 -2.231 -23.926 5.718 3.272 1.332 H30 KQQ 68 KQQ H31 H31 H 0 1 N N N -21.264 -1.839 -21.678 5.367 1.322 -2.460 H31 KQQ 69 KQQ H32 H32 H 0 1 N N N -21.503 -3.419 -22.498 5.130 3.082 -2.341 H32 KQQ 70 KQQ H33 H33 H 0 1 N N N -19.860 -2.702 -22.393 6.754 2.386 -2.123 H33 KQQ 71 # 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 KQQ CBM N SING N N 1 KQQ N CBL SING N N 2 KQQ N CA SING N N 3 KQQ CA C SING N N 4 KQQ O C DOUB N N 5 KQQ NAG CAF SING N N 6 KQQ C NBB SING N N 7 KQQ CAF OAH DOUB N N 8 KQQ CAF CAD SING N N 9 KQQ SAC CAD SING Y N 10 KQQ SAC CAB SING Y N 11 KQQ CAD CAE DOUB Y N 12 KQQ NBB CBC SING N N 13 KQQ NBB CAV SING N N 14 KQQ CBC CBD SING N N 15 KQQ CAE NAI SING N N 16 KQQ CAE CAA SING Y N 17 KQQ CBD CBE SING N N 18 KQQ CAB CAA DOUB Y N 19 KQQ NAI C4 SING N N 20 KQQ CAV CAU DOUB Y N 21 KQQ CAV CAW SING Y N 22 KQQ CAU CAT SING Y N 23 KQQ C4 C5 DOUB Y N 24 KQQ C4 N3 SING Y N 25 KQQ CAP C5 SING Y N 26 KQQ CAP CAQ DOUB Y N 27 KQQ C5 C6 SING Y N 28 KQQ N3 C2 DOUB Y N 29 KQQ CBG CBE SING N N 30 KQQ CBE CAW SING N N 31 KQQ CBE CBF SING N N 32 KQQ CAQ NAR SING Y N 33 KQQ CAW CAX DOUB Y N 34 KQQ CAT NAS SING N N 35 KQQ CAT CAY DOUB Y N 36 KQQ C2 N1 SING Y N 37 KQQ C2 NAS SING N N 38 KQQ C6 NAR SING Y N 39 KQQ C6 N1 DOUB Y N 40 KQQ CAX CAY SING Y N 41 KQQ CAY OAZ SING N N 42 KQQ OAZ CBA SING N N 43 KQQ NAG H1 SING N N 44 KQQ NAG H2 SING N N 45 KQQ CAB H3 SING N N 46 KQQ CAA H4 SING N N 47 KQQ NAI H5 SING N N 48 KQQ CAP H6 SING N N 49 KQQ CAQ H7 SING N N 50 KQQ NAR H8 SING N N 51 KQQ NAS H9 SING N N 52 KQQ CBA H10 SING N N 53 KQQ CBA H11 SING N N 54 KQQ CBA H12 SING N N 55 KQQ CAU H13 SING N N 56 KQQ CAX H14 SING N N 57 KQQ CA H15 SING N N 58 KQQ CA H16 SING N N 59 KQQ CBL H18 SING N N 60 KQQ CBL H19 SING N N 61 KQQ CBL H20 SING N N 62 KQQ CBM H21 SING N N 63 KQQ CBM H22 SING N N 64 KQQ CBM H23 SING N N 65 KQQ CBC H24 SING N N 66 KQQ CBC H25 SING N N 67 KQQ CBD H26 SING N N 68 KQQ CBD H27 SING N N 69 KQQ CBG H28 SING N N 70 KQQ CBG H29 SING N N 71 KQQ CBG H30 SING N N 72 KQQ CBF H31 SING N N 73 KQQ CBF H32 SING N N 74 KQQ CBF H33 SING N N 75 # 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 KQQ SMILES ACDLabs 12.01 "O=C(N2c1cc(c(OC)cc1C(C)(C)CC2)Nc4nc(Nc3c(scc3)C(=O)N)c5ccnc5n4)CN(C)C" KQQ InChI InChI 1.03 "InChI=1S/C27H32N8O3S/c1-27(2)8-10-35(21(36)14-34(3)4)19-13-18(20(38-5)12-16(19)27)31-26-32-24-15(6-9-29-24)25(33-26)30-17-7-11-39-22(17)23(28)37/h6-7,9,11-13H,8,10,14H2,1-5H3,(H2,28,37)(H3,29,30,31,32,33)" KQQ InChIKey InChI 1.03 YNSCKPCDFIDINW-UHFFFAOYSA-N KQQ SMILES_CANONICAL CACTVS 3.385 "COc1cc2c(cc1Nc3nc4[nH]ccc4c(Nc5ccsc5C(N)=O)n3)N(CCC2(C)C)C(=O)CN(C)C" KQQ SMILES CACTVS 3.385 "COc1cc2c(cc1Nc3nc4[nH]ccc4c(Nc5ccsc5C(N)=O)n3)N(CCC2(C)C)C(=O)CN(C)C" KQQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1(CCN(c2c1cc(c(c2)Nc3nc4c(cc[nH]4)c(n3)Nc5ccsc5C(=O)N)OC)C(=O)CN(C)C)C" KQQ SMILES "OpenEye OEToolkits" 1.9.2 "CC1(CCN(c2c1cc(c(c2)Nc3nc4c(cc[nH]4)c(n3)Nc5ccsc5C(=O)N)OC)C(=O)CN(C)C)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 KQQ "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(2-{[1-(N,N-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-7-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]thiophene-2-carboxamide" KQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[[2-[[1-[2-(dimethylamino)ethanoyl]-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KQQ "Create component" 2014-05-28 RCSB KQQ "Modify descriptor" 2014-09-05 RCSB KQQ "Initial release" 2014-10-08 RCSB #