data_QH1 # _chem_comp.id QH1 _chem_comp.name "N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 F2 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-31 _chem_comp.pdbx_modified_date 2021-03-15 _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 583.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QH1 _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 6UUO _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 QH1 C11 C1 C 0 1 Y N N -0.267 2.333 20.677 2.228 -0.026 -0.860 C11 QH1 1 QH1 C13 C2 C 0 1 Y N N 2.030 2.141 19.593 1.288 2.180 -0.335 C13 QH1 2 QH1 C14 C3 C 0 1 Y N N 3.357 2.542 19.761 0.066 2.716 -0.089 C14 QH1 3 QH1 C15 C4 C 0 1 Y N N 3.366 3.353 21.002 -0.907 1.617 -0.180 C15 QH1 4 QH1 C01 C5 C 0 1 N N N -4.074 3.397 16.463 9.102 0.460 0.353 C01 QH1 5 QH1 C02 C6 C 0 1 N N N -5.302 3.901 17.235 8.492 -0.934 0.504 C02 QH1 6 QH1 C03 C7 C 0 1 N N N -5.031 4.917 18.338 6.971 -0.815 0.621 C03 QH1 7 QH1 C08 C8 C 0 1 Y N N -2.707 3.057 20.822 3.944 -1.539 -0.122 C08 QH1 8 QH1 C09 C9 C 0 1 Y N N -1.307 3.287 20.775 2.894 -0.676 0.169 C09 QH1 9 QH1 C16 C10 C 0 1 Y N N 2.016 3.381 21.505 -0.161 0.467 -0.484 C16 QH1 10 QH1 C17 C11 C 0 1 Y N N 1.805 4.113 22.698 -0.824 -0.750 -0.634 C17 QH1 11 QH1 C18 C12 C 0 1 Y N N 2.876 4.763 23.328 -2.195 -0.775 -0.476 C18 QH1 12 QH1 C19 C13 C 0 1 Y N N 4.217 4.712 22.794 -2.875 0.405 -0.173 C19 QH1 13 QH1 C22 C14 C 0 1 N N N 5.513 5.293 24.905 -5.013 1.630 0.051 C22 QH1 14 QH1 C23 C15 C 0 1 N N N 6.507 6.225 22.801 -4.957 -0.907 0.088 C23 QH1 15 QH1 C24 C16 C 0 1 N N N 7.241 7.242 23.686 -5.801 -0.927 1.365 C24 QH1 16 QH1 C25 C17 C 0 1 N N N 8.568 7.574 23.634 -6.504 -2.282 1.486 C25 QH1 17 QH1 C27 C18 C 0 1 N N N 8.970 5.833 22.064 -6.569 -2.448 -1.036 C27 QH1 18 QH1 C28 C19 C 0 1 N N N 7.656 5.466 22.117 -5.866 -1.090 -1.130 C28 QH1 19 QH1 C29 C20 C 0 1 N N N 11.016 7.052 23.014 -8.578 -2.833 0.308 C29 QH1 20 QH1 C30 C21 C 0 1 N N N 11.654 8.114 23.918 -9.278 -2.915 1.640 C30 QH1 21 QH1 C32 C22 C 0 1 Y N N 4.495 2.202 18.858 -0.230 4.137 0.213 C32 QH1 22 QH1 C33 C23 C 0 1 Y N N 5.857 2.125 19.244 0.482 4.826 1.198 C33 QH1 23 QH1 C35 C24 C 0 1 Y N N 6.607 1.553 17.129 -0.767 6.703 0.759 C35 QH1 24 QH1 C37 C25 C 0 1 Y N N 4.344 1.902 17.482 -1.227 4.826 -0.484 C37 QH1 25 QH1 C38 C26 C 0 1 Y N N -0.781 1.023 20.589 2.614 -0.240 -2.180 C38 QH1 26 QH1 C40 C27 C 0 1 Y N N -2.138 0.687 20.616 3.658 -1.100 -2.465 C40 QH1 27 QH1 C41 C28 C 0 1 Y N N -3.079 1.704 20.735 4.323 -1.749 -1.440 C41 QH1 28 QH1 F10 F1 F 0 1 N N N -0.916 4.585 20.862 2.523 -0.470 1.452 F10 QH1 29 QH1 F39 F2 F 0 1 N N N 0.096 0.001 20.476 1.967 0.392 -3.183 F39 QH1 30 QH1 N07 N1 N 0 1 N N N -3.700 4.080 20.939 4.618 -2.197 0.914 N07 QH1 31 QH1 N12 N2 N 0 1 Y N N 1.169 2.610 20.621 1.165 0.842 -0.572 N12 QH1 32 QH1 N20 N3 N 0 1 Y N N 4.416 3.997 21.631 -2.228 1.548 -0.036 N20 QH1 33 QH1 N21 N4 N 0 1 N N N 5.368 5.389 23.440 -4.257 0.376 -0.014 N21 QH1 34 QH1 N26 N5 N 0 1 N N N 9.566 6.824 22.905 -7.266 -2.532 0.255 N26 QH1 35 QH1 N34 N6 N 0 1 Y N N 6.900 1.816 18.432 0.185 6.092 1.436 N34 QH1 36 QH1 N36 N7 N 0 1 Y N N 5.344 1.586 16.621 -1.455 6.094 -0.186 N36 QH1 37 QH1 O05 O1 O 0 1 N N N -6.059 5.421 20.884 6.395 -3.211 -0.402 O05 QH1 38 QH1 O06 O2 O 0 1 N N N -6.133 3.015 20.030 6.597 -3.033 2.057 O06 QH1 39 QH1 O31 O3 O 0 1 N N N 11.783 6.364 22.354 -9.196 -3.037 -0.715 O31 QH1 40 QH1 S04 S1 S 0 1 N N N -5.154 4.326 20.072 6.247 -2.469 0.800 S04 QH1 41 QH1 H1 H1 H 0 1 N N N 1.692 1.535 18.765 2.218 2.730 -0.347 H1 QH1 42 QH1 H2 H2 H 0 1 N N N -4.393 2.673 15.698 10.186 0.376 0.270 H2 QH1 43 QH1 H3 H3 H 0 1 N N N -3.572 4.247 15.977 8.705 0.935 -0.544 H3 QH1 44 QH1 H4 H4 H 0 1 N N N -3.377 2.910 17.161 8.851 1.064 1.225 H4 QH1 45 QH1 H5 H5 H 0 1 N N N -5.987 4.366 16.510 8.743 -1.538 -0.368 H5 QH1 46 QH1 H6 H6 H 0 1 N N N -5.791 3.029 17.694 8.889 -1.409 1.402 H6 QH1 47 QH1 H7 H7 H 0 1 N N N -4.011 5.301 18.191 6.719 -0.212 1.493 H7 QH1 48 QH1 H8 H8 H 0 1 N N N -5.753 5.738 18.216 6.574 -0.341 -0.277 H8 QH1 49 QH1 H9 H9 H 0 1 N N N 0.815 4.171 23.125 -0.278 -1.652 -0.868 H9 QH1 50 QH1 H10 H10 H 0 1 N N N 2.693 5.317 24.237 -2.738 -1.703 -0.586 H10 QH1 51 QH1 H11 H11 H 0 1 N N N 6.410 5.845 25.222 -5.317 1.923 -0.954 H11 QH1 52 QH1 H12 H12 H 0 1 N N N 4.626 5.726 25.390 -5.897 1.489 0.672 H12 QH1 53 QH1 H13 H13 H 0 1 N N N 5.611 4.237 25.195 -4.386 2.410 0.483 H13 QH1 54 QH1 H14 H14 H 0 1 N N N 6.028 6.815 22.006 -4.228 -1.716 0.122 H14 QH1 55 QH1 H15 H15 H 0 1 N N N 6.706 8.190 23.531 -5.156 -0.772 2.230 H15 QH1 56 QH1 H16 H16 H 0 1 N N N 8.912 7.588 24.679 -5.761 -3.068 1.622 H16 QH1 57 QH1 H17 H17 H 0 1 N N N 9.543 4.911 22.241 -7.291 -2.542 -1.848 H17 QH1 58 QH1 H18 H18 H 0 1 N N N 9.140 6.178 21.033 -5.832 -3.247 -1.106 H18 QH1 59 QH1 H19 H19 H 0 1 N N N 7.346 5.372 21.066 -6.611 -0.295 -1.151 H19 QH1 60 QH1 H20 H20 H 0 1 N N N 7.659 4.472 22.589 -5.267 -1.053 -2.039 H20 QH1 61 QH1 H21 H21 H 0 1 N N N 12.748 8.075 23.814 -9.208 -1.954 2.148 H21 QH1 62 QH1 H22 H22 H 0 1 N N N 11.293 9.111 23.624 -10.327 -3.168 1.485 H22 QH1 63 QH1 H23 H23 H 0 1 N N N 11.378 7.918 24.965 -8.807 -3.685 2.252 H23 QH1 64 QH1 H24 H24 H 0 1 N N N 6.086 2.331 20.279 1.263 4.331 1.757 H24 QH1 65 QH1 H25 H25 H 0 1 N N N 7.420 1.305 16.462 -0.983 7.738 0.979 H25 QH1 66 QH1 H26 H26 H 0 1 N N N 3.341 1.927 17.082 -1.801 4.332 -1.253 H26 QH1 67 QH1 H27 H27 H 0 1 N N N -2.450 -0.345 20.546 3.956 -1.265 -3.490 H27 QH1 68 QH1 H28 H28 H 0 1 N N N -4.128 1.447 20.761 5.139 -2.420 -1.666 H28 QH1 69 QH1 H29 H29 H 0 1 N N N -3.190 4.928 20.799 4.130 -2.493 1.699 H29 QH1 70 QH1 H30 H30 H 0 1 N N N 7.077 6.892 24.716 -6.546 -0.132 1.320 H30 QH1 71 QH1 H31 H31 H 0 1 N N N 8.603 8.593 23.222 -7.181 -2.268 2.340 H31 QH1 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 QH1 C01 C02 SING N N 1 QH1 N36 C35 DOUB Y N 2 QH1 N36 C37 SING Y N 3 QH1 C35 N34 SING Y N 4 QH1 C02 C03 SING N N 5 QH1 C37 C32 DOUB Y N 6 QH1 C03 S04 SING N N 7 QH1 N34 C33 DOUB Y N 8 QH1 C32 C33 SING Y N 9 QH1 C32 C14 SING N N 10 QH1 C13 C14 DOUB Y N 11 QH1 C13 N12 SING Y N 12 QH1 C14 C15 SING Y N 13 QH1 O06 S04 DOUB N N 14 QH1 S04 O05 DOUB N N 15 QH1 S04 N07 SING N N 16 QH1 F39 C38 SING N N 17 QH1 C38 C40 DOUB Y N 18 QH1 C38 C11 SING Y N 19 QH1 C40 C41 SING Y N 20 QH1 N12 C11 SING N N 21 QH1 N12 C16 SING Y N 22 QH1 C11 C09 DOUB Y N 23 QH1 C41 C08 DOUB Y N 24 QH1 C09 C08 SING Y N 25 QH1 C09 F10 SING N N 26 QH1 C08 N07 SING N N 27 QH1 C15 C16 DOUB Y N 28 QH1 C15 N20 SING Y N 29 QH1 C16 C17 SING Y N 30 QH1 N20 C19 DOUB Y N 31 QH1 C27 C28 SING N N 32 QH1 C27 N26 SING N N 33 QH1 C28 C23 SING N N 34 QH1 O31 C29 DOUB N N 35 QH1 C17 C18 DOUB Y N 36 QH1 C19 C18 SING Y N 37 QH1 C19 N21 SING N N 38 QH1 C23 N21 SING N N 39 QH1 C23 C24 SING N N 40 QH1 N26 C29 SING N N 41 QH1 N26 C25 SING N N 42 QH1 C29 C30 SING N N 43 QH1 N21 C22 SING N N 44 QH1 C25 C24 SING N N 45 QH1 C13 H1 SING N N 46 QH1 C01 H2 SING N N 47 QH1 C01 H3 SING N N 48 QH1 C01 H4 SING N N 49 QH1 C02 H5 SING N N 50 QH1 C02 H6 SING N N 51 QH1 C03 H7 SING N N 52 QH1 C03 H8 SING N N 53 QH1 C17 H9 SING N N 54 QH1 C18 H10 SING N N 55 QH1 C22 H11 SING N N 56 QH1 C22 H12 SING N N 57 QH1 C22 H13 SING N N 58 QH1 C23 H14 SING N N 59 QH1 C24 H15 SING N N 60 QH1 C25 H16 SING N N 61 QH1 C27 H17 SING N N 62 QH1 C27 H18 SING N N 63 QH1 C28 H19 SING N N 64 QH1 C28 H20 SING N N 65 QH1 C30 H21 SING N N 66 QH1 C30 H22 SING N N 67 QH1 C30 H23 SING N N 68 QH1 C33 H24 SING N N 69 QH1 C35 H25 SING N N 70 QH1 C37 H26 SING N N 71 QH1 C40 H27 SING N N 72 QH1 C41 H28 SING N N 73 QH1 N07 H29 SING N N 74 QH1 C24 H30 SING N N 75 QH1 C25 H31 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 QH1 SMILES ACDLabs 12.01 "O=C(C)N1CCC(CC1)N(C)c1ccc2n(cc(c3cncnc3)c2n1)c1c(F)ccc(NS(=O)(=O)CCC)c1F" QH1 InChI InChI 1.03 "InChI=1S/C28H31F2N7O3S/c1-4-13-41(39,40)34-23-6-5-22(29)28(26(23)30)37-16-21(19-14-31-17-32-15-19)27-24(37)7-8-25(33-27)35(3)20-9-11-36(12-10-20)18(2)38/h5-8,14-17,20,34H,4,9-13H2,1-3H3" QH1 InChIKey InChI 1.03 VAUBUHYXHFOSFJ-UHFFFAOYSA-N QH1 SMILES_CANONICAL CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC5)C(C)=O)c1F" QH1 SMILES CACTVS 3.385 "CCC[S](=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(ccc24)N(C)C5CCN(CC5)C(C)=O)c1F" QH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)C(=O)C)c5cncnc5)F" QH1 SMILES "OpenEye OEToolkits" 2.0.7 "CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3)N(C)C4CCN(CC4)C(=O)C)c5cncnc5)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 QH1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide" QH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[5-[(1-ethanoylpiperidin-4-yl)-methyl-amino]-3-pyrimidin-5-yl-pyrrolo[3,2-b]pyridin-1-yl]-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QH1 "Create component" 2019-10-31 RCSB QH1 "Initial release" 2020-06-03 RCSB QH1 "Modify aromatic_flag" 2021-03-15 RCSB ##