data_CVQ # _chem_comp.id CVQ _chem_comp.name "2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 F2 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-08 _chem_comp.pdbx_modified_date 2018-12-14 _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 534.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVQ _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 6F7B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CVQ C4 C1 C 0 1 Y N N 14.664 -31.638 -14.431 3.895 -0.545 -0.626 C4 CVQ 1 CVQ C14 C2 C 0 1 Y N N 19.778 -35.135 -11.817 -2.391 -4.776 0.518 C14 CVQ 2 CVQ C6 C3 C 0 1 Y N N 16.841 -32.193 -14.986 1.976 -1.769 -0.250 C6 CVQ 3 CVQ C11 C4 C 0 1 Y N N 18.438 -33.475 -13.600 -0.282 -3.006 0.283 C11 CVQ 4 CVQ C7 C5 C 0 1 Y N N 18.128 -32.580 -14.619 0.630 -1.859 0.359 C7 CVQ 5 CVQ C10 C6 C 0 1 Y N N 19.804 -33.583 -13.640 -1.430 -2.647 1.012 C10 CVQ 6 CVQ C12 C7 C 0 1 Y N N 17.703 -34.211 -12.649 -0.209 -4.264 -0.319 C12 CVQ 7 CVQ C13 C8 C 0 1 Y N N 18.391 -35.046 -11.768 -1.258 -5.131 -0.203 C13 CVQ 8 CVQ N1 N1 N 0 1 Y N N 16.572 -31.991 -16.311 2.439 -2.797 -0.949 N1 CVQ 9 CVQ C3 C9 C 0 1 Y N N 14.360 -31.464 -15.799 4.414 -1.616 -1.365 C3 CVQ 10 CVQ C37 C10 C 0 1 N N N 10.233 -30.241 -12.109 6.107 4.583 -0.625 C37 CVQ 11 CVQ O36 O1 O 0 1 N N N 11.461 -30.805 -12.506 5.643 3.232 -0.602 O36 CVQ 12 CVQ C31 C11 C 0 1 Y N N 12.485 -31.003 -11.622 4.675 2.927 0.303 C31 CVQ 13 CVQ C32 C12 C 0 1 Y N N 12.375 -30.914 -10.242 4.178 3.898 1.153 C32 CVQ 14 CVQ N33 N2 N 0 1 Y N N 13.443 -31.125 -9.456 3.238 3.607 2.034 N33 CVQ 15 CVQ C34 C13 C 0 1 Y N N 14.618 -31.490 -9.971 2.735 2.392 2.142 C34 CVQ 16 CVQ C35 C14 C 0 1 Y N N 14.785 -31.621 -11.356 3.176 1.366 1.332 C35 CVQ 17 CVQ C30 C15 C 0 1 Y N N 13.700 -31.342 -12.202 4.163 1.628 0.384 C30 CVQ 18 CVQ N29 N3 N 0 1 N N N 13.660 -31.453 -13.558 4.633 0.619 -0.458 N29 CVQ 19 CVQ N5 N4 N 0 1 Y N N 15.890 -32.040 -14.084 2.684 -0.658 -0.093 N5 CVQ 20 CVQ O38 O2 O 0 1 N N N 13.097 -31.085 -16.125 5.650 -1.540 -1.926 O38 CVQ 21 CVQ C39 C16 C 0 1 N N N 12.836 -30.656 -17.514 6.100 -2.680 -2.663 C39 CVQ 22 CVQ C2 C17 C 0 1 Y N N 15.362 -31.624 -16.748 3.638 -2.756 -1.509 C2 CVQ 23 CVQ N8 N5 N 0 1 Y N N 19.267 -32.215 -15.207 0.033 -0.925 1.061 N8 CVQ 24 CVQ C15 C18 C 0 1 Y N N 20.489 -34.411 -12.764 -2.483 -3.553 1.119 C15 CVQ 25 CVQ N9 N6 N 0 1 Y N N 20.205 -32.794 -14.636 -1.223 -1.374 1.481 N9 CVQ 26 CVQ C16 C19 C 0 1 N N N 21.608 -32.642 -14.987 -2.170 -0.606 2.293 C16 CVQ 27 CVQ C17 C20 C 0 1 Y N N 22.403 -31.881 -13.926 -3.079 0.187 1.390 C17 CVQ 28 CVQ C22 C21 C 0 1 Y N N 23.480 -32.506 -13.295 -2.722 1.467 1.002 C22 CVQ 29 CVQ C21 C22 C 0 1 Y N N 24.260 -31.827 -12.356 -3.555 2.197 0.173 C21 CVQ 30 CVQ F23 F1 F 0 1 N N N 23.861 -33.760 -13.628 -1.559 2.004 1.433 F23 CVQ 31 CVQ C18 C23 C 0 1 Y N N 22.091 -30.586 -13.539 -4.267 -0.366 0.945 C18 CVQ 32 CVQ F28 F2 F 0 1 N N N 21.074 -29.911 -14.101 -4.611 -1.618 1.320 F28 CVQ 33 CVQ C19 C24 C 0 1 Y N N 22.841 -29.916 -12.585 -5.102 0.361 0.116 C19 CVQ 34 CVQ C20 C25 C 0 1 Y N N 23.944 -30.531 -12.001 -4.748 1.646 -0.270 C20 CVQ 35 CVQ O24 O3 O 0 1 N N N 24.723 -29.946 -11.054 -5.568 2.362 -1.084 O24 CVQ 36 CVQ C25 C26 C 0 1 N N N 25.174 -28.609 -11.248 -6.780 1.731 -1.501 C25 CVQ 37 CVQ C26 C27 C 0 1 N N N 24.683 -27.920 -10.014 -7.566 2.683 -2.405 C26 CVQ 38 CVQ O27 O4 O 0 1 N N N 23.280 -28.134 -10.022 -6.828 2.916 -3.606 O27 CVQ 39 CVQ H1 H1 H 0 1 N N N 20.303 -35.768 -11.117 -3.212 -5.473 0.600 H1 CVQ 40 CVQ H2 H2 H 0 1 N N N 16.627 -34.130 -12.603 0.669 -4.547 -0.880 H2 CVQ 41 CVQ H3 H3 H 0 1 N N N 17.842 -35.628 -11.042 -1.206 -6.101 -0.674 H3 CVQ 42 CVQ H4 H4 H 0 1 N N N 9.561 -30.176 -12.977 6.876 4.691 -1.390 H4 CVQ 43 CVQ H5 H5 H 0 1 N N N 9.772 -30.873 -11.336 5.275 5.250 -0.850 H5 CVQ 44 CVQ H6 H6 H 0 1 N N N 10.407 -29.233 -11.703 6.525 4.840 0.349 H6 CVQ 45 CVQ H7 H7 H 0 1 N N N 11.422 -30.673 -9.796 4.563 4.905 1.097 H7 CVQ 46 CVQ H8 H8 H 0 1 N N N 15.451 -31.687 -9.312 1.967 2.198 2.876 H8 CVQ 47 CVQ H9 H9 H 0 1 N N N 15.734 -31.932 -11.767 2.760 0.375 1.428 H9 CVQ 48 CVQ H10 H10 H 0 1 N N N 12.749 -31.387 -13.964 5.475 0.731 -0.927 H10 CVQ 49 CVQ H11 H11 H 0 1 N N N 11.776 -30.382 -17.621 6.130 -3.548 -2.006 H11 CVQ 50 CVQ H12 H12 H 0 1 N N N 13.465 -29.786 -17.753 5.414 -2.872 -3.488 H12 CVQ 51 CVQ H13 H13 H 0 1 N N N 13.073 -31.480 -18.203 7.097 -2.487 -3.057 H13 CVQ 52 CVQ H14 H14 H 0 1 N N N 15.171 -31.458 -17.798 4.005 -3.599 -2.076 H14 CVQ 53 CVQ H15 H15 H 0 1 N N N 21.565 -34.492 -12.818 -3.370 -3.288 1.676 H15 CVQ 54 CVQ H16 H16 H 0 1 N N N 22.051 -33.642 -15.108 -2.766 -1.289 2.899 H16 CVQ 55 CVQ H17 H17 H 0 1 N N N 21.675 -32.093 -15.938 -1.622 0.073 2.945 H17 CVQ 56 CVQ H18 H18 H 0 1 N N N 25.112 -32.317 -11.907 -3.276 3.196 -0.130 H18 CVQ 57 CVQ H19 H19 H 0 1 N N N 22.568 -28.912 -12.294 -6.029 -0.071 -0.232 H19 CVQ 58 CVQ H20 H20 H 0 1 N N N 26.271 -28.566 -11.318 -6.546 0.820 -2.050 H20 CVQ 59 CVQ H21 H21 H 0 1 N N N 24.731 -28.167 -12.153 -7.381 1.484 -0.625 H21 CVQ 60 CVQ H22 H22 H 0 1 N N N 25.138 -28.361 -9.115 -8.530 2.239 -2.651 H22 CVQ 61 CVQ H23 H23 H 0 1 N N N 24.913 -26.845 -10.052 -7.724 3.629 -1.887 H23 CVQ 62 CVQ H24 H24 H 0 1 N N N 22.892 -27.721 -9.260 -7.267 3.512 -4.228 H24 CVQ 63 # 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 CVQ C39 O38 SING N N 1 CVQ C2 N1 DOUB Y N 2 CVQ C2 C3 SING Y N 3 CVQ N1 C6 SING Y N 4 CVQ O38 C3 SING N N 5 CVQ C3 C4 DOUB Y N 6 CVQ N8 N9 SING Y N 7 CVQ N8 C7 DOUB Y N 8 CVQ C16 N9 SING N N 9 CVQ C16 C17 SING N N 10 CVQ C6 C7 SING N N 11 CVQ C6 N5 DOUB Y N 12 CVQ N9 C10 SING Y N 13 CVQ C7 C11 SING Y N 14 CVQ C4 N5 SING Y N 15 CVQ C4 N29 SING N N 16 CVQ F28 C18 SING N N 17 CVQ C17 C18 DOUB Y N 18 CVQ C17 C22 SING Y N 19 CVQ C10 C11 DOUB Y N 20 CVQ C10 C15 SING Y N 21 CVQ F23 C22 SING N N 22 CVQ C11 C12 SING Y N 23 CVQ N29 C30 SING N N 24 CVQ C18 C19 SING Y N 25 CVQ C22 C21 DOUB Y N 26 CVQ C15 C14 DOUB Y N 27 CVQ C12 C13 DOUB Y N 28 CVQ C19 C20 DOUB Y N 29 CVQ O36 C37 SING N N 30 CVQ O36 C31 SING N N 31 CVQ C21 C20 SING Y N 32 CVQ C30 C31 DOUB Y N 33 CVQ C30 C35 SING Y N 34 CVQ C20 O24 SING N N 35 CVQ C14 C13 SING Y N 36 CVQ C31 C32 SING Y N 37 CVQ C35 C34 DOUB Y N 38 CVQ C25 O24 SING N N 39 CVQ C25 C26 SING N N 40 CVQ C32 N33 DOUB Y N 41 CVQ O27 C26 SING N N 42 CVQ C34 N33 SING Y N 43 CVQ C14 H1 SING N N 44 CVQ C12 H2 SING N N 45 CVQ C13 H3 SING N N 46 CVQ C37 H4 SING N N 47 CVQ C37 H5 SING N N 48 CVQ C37 H6 SING N N 49 CVQ C32 H7 SING N N 50 CVQ C34 H8 SING N N 51 CVQ C35 H9 SING N N 52 CVQ N29 H10 SING N N 53 CVQ C39 H11 SING N N 54 CVQ C39 H12 SING N N 55 CVQ C39 H13 SING N N 56 CVQ C2 H14 SING N N 57 CVQ C15 H15 SING N N 58 CVQ C16 H16 SING N N 59 CVQ C16 H17 SING N N 60 CVQ C21 H18 SING N N 61 CVQ C19 H19 SING N N 62 CVQ C25 H20 SING N N 63 CVQ C25 H21 SING N N 64 CVQ C26 H22 SING N N 65 CVQ C26 H23 SING N N 66 CVQ O27 H24 SING N N 67 # 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 CVQ InChI InChI 1.03 "InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)" CVQ InChIKey InChI 1.03 QVOGVAVHOLLLAZ-UHFFFAOYSA-N CVQ SMILES_CANONICAL CACTVS 3.385 "COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35" CVQ SMILES CACTVS 3.385 "COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35" CVQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC" CVQ SMILES "OpenEye OEToolkits" 2.0.6 "COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC" # 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 CVQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVQ "Create component" 2017-12-08 EBI CVQ "Initial release" 2018-12-19 RCSB #