data_QFV # _chem_comp.id QFV _chem_comp.name "2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H29 Cl N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-24 _chem_comp.pdbx_modified_date 2019-11-01 _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 601.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QFV _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 6URC _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 QFV C4 C1 C 0 1 Y N N 83.808 6.343 86.027 1.763 0.825 -2.618 C4 QFV 1 QFV C5 C2 C 0 1 Y N N 83.180 5.520 86.976 1.696 0.495 -1.255 C5 QFV 2 QFV C6 C3 C 0 1 Y N N 83.557 4.157 87.051 0.499 0.733 -0.537 C6 QFV 3 QFV C7 C4 C 0 1 Y N N 84.543 3.658 86.179 -0.606 1.299 -1.206 C7 QFV 4 QFV C10 C5 C 0 1 Y N N 86.451 0.553 86.493 -3.097 3.025 0.763 C10 QFV 5 QFV C13 C6 C 0 1 Y N N 88.223 2.468 87.363 -1.061 4.828 0.549 C13 QFV 6 QFV C15 C7 C 0 1 Y N N 85.527 -0.521 86.046 -4.182 2.020 0.850 C15 QFV 7 QFV C17 C8 C 0 1 Y N N 83.361 -1.401 85.537 -6.343 1.334 1.604 C17 QFV 8 QFV C22 C9 C 0 1 N N S 87.200 -4.183 85.211 -5.910 -2.303 -0.206 C22 QFV 9 QFV C24 C10 C 0 1 N N N 87.430 -5.688 85.426 -5.803 -3.249 -1.406 C24 QFV 10 QFV C26 C11 C 0 1 N N N 89.501 -5.491 84.046 -6.689 -5.082 0.039 C26 QFV 11 QFV C28 C12 C 0 1 N N N 87.863 -3.721 83.912 -5.755 -3.107 1.087 C28 QFV 12 QFV C1 C13 C 0 1 N N N 86.187 4.038 84.273 -1.679 2.216 -3.261 C1 QFV 13 QFV C2 C14 C 0 1 Y N N 85.127 4.496 85.252 -0.501 1.610 -2.543 C2 QFV 14 QFV C3 C15 C 0 1 Y N N 84.756 5.833 85.194 0.683 1.376 -3.237 C3 QFV 15 QFV O8 O1 O 0 1 N N N 84.846 2.343 86.307 -1.764 1.536 -0.537 O8 QFV 16 QFV C9 C16 C 0 1 Y N N 86.094 1.912 86.635 -1.918 2.741 0.063 C9 QFV 17 QFV C11 C17 C 0 1 Y N N 87.750 0.182 86.832 -3.235 4.274 1.373 C11 QFV 18 QFV C12 C18 C 0 1 Y N N 88.639 1.156 87.262 -2.195 5.181 1.258 C12 QFV 19 QFV N14 N1 N 0 1 Y N N 86.986 2.799 87.056 -0.953 3.643 -0.018 N14 QFV 20 QFV C16 C19 C 0 1 Y N N 84.148 -0.343 85.935 -5.359 2.304 1.549 C16 QFV 21 QFV N18 N2 N 0 1 Y N N 83.927 -2.563 85.281 -6.144 0.175 0.997 N18 QFV 22 QFV C19 C20 C 0 1 Y N N 85.227 -2.714 85.407 -5.021 -0.066 0.336 C19 QFV 23 QFV N20 N3 N 0 1 Y N N 86.018 -1.727 85.778 -4.053 0.834 0.259 N20 QFV 24 QFV N21 N4 N 0 1 N N N 85.760 -3.949 85.122 -4.854 -1.292 -0.285 N21 QFV 25 QFV C25 C21 C 0 1 N N N 88.924 -5.998 85.373 -6.873 -4.338 -1.285 C25 QFV 26 QFV N27 N5 N 0 1 N N N 89.295 -4.039 83.950 -6.802 -4.134 1.155 N27 QFV 27 QFV C29 C22 C 0 1 Y N N 82.946 3.315 87.991 0.432 0.401 0.826 C29 QFV 28 QFV C30 C23 C 0 1 Y N N 81.992 3.825 88.818 1.513 -0.146 1.447 C30 QFV 29 QFV C31 C24 C 0 1 Y N N 81.613 5.167 88.758 2.696 -0.385 0.752 C31 QFV 30 QFV C32 C25 C 0 1 Y N N 82.190 6.024 87.847 2.802 -0.073 -0.586 C32 QFV 31 QFV N33 N6 N 0 1 N N N 81.804 7.377 87.803 3.990 -0.317 -1.272 N33 QFV 32 QFV S34 S1 S 0 1 N N N 80.859 8.017 86.595 4.905 -1.646 -0.899 S34 QFV 33 QFV O35 O2 O 0 1 N N N 81.220 9.388 86.440 4.003 -2.740 -0.807 O35 QFV 34 QFV O36 O3 O 0 1 N N N 80.875 7.112 85.499 6.018 -1.628 -1.782 O36 QFV 35 QFV C37 C26 C 0 1 Y N N 79.206 7.950 87.224 5.551 -1.396 0.721 C37 QFV 36 QFV C38 C27 C 0 1 Y N N 78.301 7.083 86.640 5.191 -2.249 1.748 C38 QFV 37 QFV C39 C28 C 0 1 Y N N 77.005 7.007 87.117 5.698 -2.053 3.019 C39 QFV 38 QFV C40 C29 C 0 1 Y N N 76.610 7.793 88.181 6.565 -1.004 3.264 C40 QFV 39 QFV C41 C30 C 0 1 Y N N 77.511 8.655 88.775 6.925 -0.150 2.238 C41 QFV 40 QFV C42 C31 C 0 1 Y N N 78.809 8.730 88.302 6.422 -0.349 0.964 C42 QFV 41 QFV CL43 CL1 CL 0 0 N N N 79.923 9.814 89.074 6.879 0.718 -0.326 CL43 QFV 42 QFV H1 H1 H 0 1 N N N 83.537 7.386 85.958 2.672 0.647 -3.173 H1 QFV 43 QFV H2 H2 H 0 1 N N N 88.916 3.227 87.696 -0.250 5.536 0.459 H2 QFV 44 QFV H3 H3 H 0 1 N N N 82.293 -1.280 85.436 -7.264 1.521 2.136 H3 QFV 45 QFV H4 H4 H 0 1 N N N 87.627 -3.625 86.058 -6.884 -1.814 -0.215 H4 QFV 46 QFV H5 H5 H 0 1 N N N 87.031 -5.981 86.408 -5.957 -2.688 -2.327 H5 QFV 47 QFV H6 H6 H 0 1 N N N 86.912 -6.253 84.637 -4.815 -3.709 -1.419 H6 QFV 48 QFV H7 H7 H 0 1 N N N 88.991 -5.991 83.209 -7.459 -5.848 0.135 H7 QFV 49 QFV H8 H8 H 0 1 N N N 90.578 -5.713 84.005 -5.706 -5.551 0.059 H8 QFV 50 QFV H9 H9 H 0 1 N N N 87.732 -2.635 83.800 -4.775 -3.585 1.101 H9 QFV 51 QFV H10 H10 H 0 1 N N N 87.396 -4.236 83.059 -5.845 -2.439 1.943 H10 QFV 52 QFV H11 H11 H 0 1 N N N 87.182 4.166 84.723 -1.628 3.303 -3.189 H11 QFV 53 QFV H12 H12 H 0 1 N N N 86.028 2.977 84.030 -1.657 1.920 -4.310 H12 QFV 54 QFV H13 H13 H 0 1 N N N 86.121 4.638 83.354 -2.604 1.864 -2.804 H13 QFV 55 QFV H14 H14 H 0 1 N N N 85.230 6.482 84.472 0.743 1.631 -4.285 H14 QFV 56 QFV H15 H15 H 0 1 N N N 88.061 -0.850 86.761 -4.131 4.526 1.920 H15 QFV 57 QFV H16 H16 H 0 1 N N N 89.654 0.888 87.517 -2.269 6.156 1.717 H16 QFV 58 QFV H17 H17 H 0 1 N N N 83.702 0.615 86.159 -5.495 3.258 2.036 H17 QFV 59 QFV H18 H18 H 0 1 N N N 85.494 -4.164 84.182 -4.036 -1.481 -0.772 H18 QFV 60 QFV H19 H19 H 0 1 N N N 89.076 -7.085 85.448 -7.862 -3.880 -1.311 H19 QFV 61 QFV H20 H20 H 0 1 N N N 89.433 -5.497 86.210 -6.774 -5.039 -2.114 H20 QFV 62 QFV H21 H21 H 0 1 N N N 89.729 -3.700 83.115 -6.779 -4.615 2.042 H21 QFV 63 QFV H23 H23 H 0 1 N N N 83.229 2.275 88.058 -0.477 0.579 1.381 H23 QFV 64 QFV H24 H24 H 0 1 N N N 81.517 3.175 89.538 1.453 -0.397 2.496 H24 QFV 65 QFV H25 H25 H 0 1 N N N 80.858 5.538 89.435 3.539 -0.819 1.268 H25 QFV 66 QFV H26 H26 H 0 1 N N N 82.654 7.904 87.795 4.281 0.292 -1.969 H26 QFV 67 QFV H27 H27 H 0 1 N N N 78.607 6.464 85.810 4.514 -3.068 1.557 H27 QFV 68 QFV H28 H28 H 0 1 N N N 76.300 6.331 86.656 5.417 -2.719 3.821 H28 QFV 69 QFV H29 H29 H 0 1 N N N 75.596 7.734 88.549 6.960 -0.851 4.257 H29 QFV 70 QFV H30 H30 H 0 1 N N N 77.203 9.270 89.608 7.602 0.669 2.430 H30 QFV 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 QFV C28 N27 SING N N 1 QFV C28 C22 SING N N 2 QFV N27 C26 SING N N 3 QFV C26 C25 SING N N 4 QFV C1 C2 SING N N 5 QFV N21 C22 SING N N 6 QFV N21 C19 SING N N 7 QFV C3 C2 DOUB Y N 8 QFV C3 C4 SING Y N 9 QFV C22 C24 SING N N 10 QFV C2 C7 SING Y N 11 QFV N18 C19 DOUB Y N 12 QFV N18 C17 SING Y N 13 QFV C25 C24 SING N N 14 QFV C19 N20 SING Y N 15 QFV O36 S34 DOUB N N 16 QFV C17 C16 DOUB Y N 17 QFV N20 C15 DOUB Y N 18 QFV C16 C15 SING Y N 19 QFV C4 C5 DOUB Y N 20 QFV C15 C10 SING N N 21 QFV C7 O8 SING N N 22 QFV C7 C6 DOUB Y N 23 QFV O8 C9 SING N N 24 QFV O35 S34 DOUB N N 25 QFV C10 C9 DOUB Y N 26 QFV C10 C11 SING Y N 27 QFV S34 C37 SING N N 28 QFV S34 N33 SING N N 29 QFV C9 N14 SING Y N 30 QFV C38 C39 DOUB Y N 31 QFV C38 C37 SING Y N 32 QFV C11 C12 DOUB Y N 33 QFV C5 C6 SING Y N 34 QFV C5 C32 SING Y N 35 QFV C6 C29 SING Y N 36 QFV N14 C13 DOUB Y N 37 QFV C39 C40 SING Y N 38 QFV C37 C42 DOUB Y N 39 QFV C12 C13 SING Y N 40 QFV N33 C32 SING N N 41 QFV C32 C31 DOUB Y N 42 QFV C29 C30 DOUB Y N 43 QFV C40 C41 DOUB Y N 44 QFV C42 C41 SING Y N 45 QFV C42 CL43 SING N N 46 QFV C31 C30 SING Y N 47 QFV C4 H1 SING N N 48 QFV C13 H2 SING N N 49 QFV C17 H3 SING N N 50 QFV C22 H4 SING N N 51 QFV C24 H5 SING N N 52 QFV C24 H6 SING N N 53 QFV C26 H7 SING N N 54 QFV C26 H8 SING N N 55 QFV C28 H9 SING N N 56 QFV C28 H10 SING N N 57 QFV C1 H11 SING N N 58 QFV C1 H12 SING N N 59 QFV C1 H13 SING N N 60 QFV C3 H14 SING N N 61 QFV C11 H15 SING N N 62 QFV C12 H16 SING N N 63 QFV C16 H17 SING N N 64 QFV N21 H18 SING N N 65 QFV C25 H19 SING N N 66 QFV C25 H20 SING N N 67 QFV N27 H21 SING N N 68 QFV C29 H23 SING N N 69 QFV C30 H24 SING N N 70 QFV C31 H25 SING N N 71 QFV N33 H26 SING N N 72 QFV C38 H27 SING N N 73 QFV C39 H28 SING N N 74 QFV C40 H29 SING N N 75 QFV C41 H30 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 QFV SMILES ACDLabs 12.01 "c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6" QFV InChI InChI 1.03 "InChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1" QFV InChIKey InChI 1.03 XMWUCMFVDXDRDE-NRFANRHFSA-N QFV SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[C@H]6CCCNC6)n5" QFV SMILES CACTVS 3.385 "Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[CH]6CCCNC6)n5" QFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl" QFV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl" # # 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 QFV "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide" QFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QFV "Create component" 2019-10-24 RCSB QFV "Initial release" 2019-11-06 RCSB ##