data_9CV # _chem_comp.id 9CV _chem_comp.name "5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H31 F N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-24 _chem_comp.pdbx_modified_date 2016-11-25 _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 526.605 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 5G0U _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 9CV F F1 F 0 1 N N N -14.033 2.303 27.344 ? ? ? F 9CV 1 9CV C21 C1 C 0 1 Y N N -13.734 3.233 26.409 ? ? ? C21 9CV 2 9CV C20 C2 C 0 1 Y N N -14.747 3.957 25.830 ? ? ? C20 9CV 3 9CV C19 C3 C 0 1 Y N N -14.430 4.879 24.848 ? ? ? C19 9CV 4 9CV C22 C4 C 0 1 Y N N -12.417 3.368 26.011 ? ? ? C22 9CV 5 9CV O1 O1 O 0 1 N N N -11.444 2.624 26.686 ? ? ? O1 9CV 6 9CV C24 C5 C 0 1 Y N N -10.307 2.074 26.080 ? ? ? C24 9CV 7 9CV C29 C6 C 0 1 Y N N -10.319 1.583 24.777 ? ? ? C29 9CV 8 9CV C28 C7 C 0 1 Y N N -9.169 1.005 24.261 ? ? ? C28 9CV 9 9CV C27 C8 C 0 1 Y N N -8.018 0.931 25.026 ? ? ? C27 9CV 10 9CV C26 C9 C 0 1 Y N N -8.022 1.399 26.327 ? ? ? C26 9CV 11 9CV C25 C10 C 0 1 Y N N -9.164 1.977 26.863 ? ? ? C25 9CV 12 9CV C23 C11 C 0 1 Y N N -12.111 4.320 25.047 ? ? ? C23 9CV 13 9CV C18 C12 C 0 1 Y N N -13.118 5.052 24.420 ? ? ? C18 9CV 14 9CV C17 C13 C 0 1 N N N -12.771 6.116 23.408 ? ? ? C17 9CV 15 9CV N5 N1 N 0 1 N N N -11.783 7.056 23.922 ? ? ? N5 9CV 16 9CV C4 C14 C 0 1 Y N N -12.040 7.985 24.928 ? ? ? C4 9CV 17 9CV C3 C15 C 0 1 Y N N -13.343 8.238 25.373 ? ? ? C3 9CV 18 9CV C5 C16 C 0 1 Y N N -10.964 8.726 25.462 ? ? ? C5 9CV 19 9CV N1 N2 N 0 1 Y N N -11.231 9.730 26.340 ? ? ? N1 9CV 20 9CV C6 C17 C 0 1 Y N N -12.473 9.909 26.813 ? ? ? C6 9CV 21 9CV C2 C18 C 0 1 Y N N -13.573 9.224 26.324 ? ? ? C2 9CV 22 9CV C1 C19 C 0 1 N N N -14.948 9.383 26.896 ? ? ? C1 9CV 23 9CV O O2 O 0 1 N N N -15.768 8.467 26.811 ? ? ? O 9CV 24 9CV N N3 N 0 1 N N N -15.213 10.523 27.536 ? ? ? N 9CV 25 9CV C C20 C 0 1 N N N -16.484 10.755 28.200 ? ? ? C 9CV 26 9CV N2 N4 N 0 1 N N N -9.687 8.620 25.012 ? ? ? N2 9CV 27 9CV C7 C21 C 0 1 N N N -8.485 9.161 25.652 ? ? ? C7 9CV 28 9CV C11 C22 C 0 1 N N N -8.402 8.606 27.081 ? ? ? C11 9CV 29 9CV C10 C23 C 0 1 N N N -7.055 8.952 27.733 ? ? ? C10 9CV 30 9CV N3 N5 N 0 1 N N N -5.931 8.483 26.914 ? ? ? N3 9CV 31 9CV C9 C24 C 0 1 N N N -5.974 9.129 25.599 ? ? ? C9 9CV 32 9CV C8 C25 C 0 1 N N N -7.256 8.758 24.847 ? ? ? C8 9CV 33 9CV C12 C26 C 0 1 Y N N -5.327 7.240 27.066 ? ? ? C12 9CV 34 9CV N4 N6 N 0 1 Y N N -4.232 7.013 26.316 ? ? ? N4 9CV 35 9CV C16 C27 C 0 1 Y N N -3.643 5.808 26.414 ? ? ? C16 9CV 36 9CV C15 C28 C 0 1 Y N N -4.091 4.804 27.247 ? ? ? C15 9CV 37 9CV C14 C29 C 0 1 Y N N -5.230 5.034 27.987 ? ? ? C14 9CV 38 9CV C13 C30 C 0 1 Y N N -5.865 6.266 27.922 ? ? ? C13 9CV 39 9CV H1 H1 H 0 1 N N N -15.772 3.810 26.135 ? ? ? H1 9CV 40 9CV H2 H2 H 0 1 N N N -15.215 5.475 24.406 ? ? ? H2 9CV 41 9CV H3 H3 H 0 1 N N N -11.213 1.652 24.175 ? ? ? H3 9CV 42 9CV H4 H4 H 0 1 N N N -9.172 0.610 23.256 ? ? ? H4 9CV 43 9CV H5 H5 H 0 1 N N N -7.117 0.508 24.607 ? ? ? H5 9CV 44 9CV H6 H6 H 0 1 N N N -7.130 1.314 26.930 ? ? ? H6 9CV 45 9CV H7 H7 H 0 1 N N N -9.164 2.347 27.878 ? ? ? H7 9CV 46 9CV H8 H8 H 0 1 N N N -11.079 4.495 24.780 ? ? ? H8 9CV 47 9CV H9 H9 H 0 1 N N N -13.685 6.669 23.146 ? ? ? H9 9CV 48 9CV H10 H10 H 0 1 N N N -12.365 5.631 22.508 ? ? ? H10 9CV 49 9CV H11 H11 H 0 1 N N N -11.025 6.496 24.257 ? ? ? H11 9CV 50 9CV H12 H12 H 0 1 N N N -14.169 7.667 24.977 ? ? ? H12 9CV 51 9CV H13 H13 H 0 1 N N N -12.622 10.620 27.612 ? ? ? H13 9CV 52 9CV H14 H14 H 0 1 N N N -14.516 11.239 27.559 ? ? ? H14 9CV 53 9CV H15 H15 H 0 1 N N N -16.482 11.755 28.658 ? ? ? H15 9CV 54 9CV H16 H16 H 0 1 N N N -17.299 10.691 27.464 ? ? ? H16 9CV 55 9CV H17 H17 H 0 1 N N N -16.634 9.994 28.980 ? ? ? H17 9CV 56 9CV H18 H18 H 0 1 N N N -9.520 7.637 24.936 ? ? ? H18 9CV 57 9CV H19 H19 H 0 1 N N N -8.544 10.259 25.696 ? ? ? H19 9CV 58 9CV H20 H20 H 0 1 N N N -9.214 9.040 27.683 ? ? ? H20 9CV 59 9CV H21 H21 H 0 1 N N N -8.515 7.512 27.048 ? ? ? H21 9CV 60 9CV H22 H22 H 0 1 N N N -7.002 8.474 28.722 ? ? ? H22 9CV 61 9CV H23 H23 H 0 1 N N N -6.983 10.043 27.849 ? ? ? H23 9CV 62 9CV H24 H24 H 0 1 N N N -5.104 8.803 25.010 ? ? ? H24 9CV 63 9CV H25 H25 H 0 1 N N N -5.938 10.220 25.733 ? ? ? H25 9CV 64 9CV H26 H26 H 0 1 N N N -7.271 9.280 23.879 ? ? ? H26 9CV 65 9CV H27 H27 H 0 1 N N N -7.275 7.671 24.678 ? ? ? H27 9CV 66 9CV H28 H28 H 0 1 N N N -2.771 5.616 25.807 ? ? ? H28 9CV 67 9CV H29 H29 H 0 1 N N N -3.564 3.864 27.317 ? ? ? H29 9CV 68 9CV H30 H30 H 0 1 N N N -5.629 4.254 28.619 ? ? ? H30 9CV 69 9CV H31 H31 H 0 1 N N N -6.746 6.469 28.512 ? ? ? H31 9CV 70 # # 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 9CV C17 N5 SING N N 1 9CV C17 C18 SING N N 2 9CV N5 C4 SING N N 3 9CV C28 C29 DOUB Y N 4 9CV C28 C27 SING Y N 5 9CV C18 C19 DOUB Y N 6 9CV C18 C23 SING Y N 7 9CV C29 C24 SING Y N 8 9CV C8 C9 SING N N 9 9CV C8 C7 SING N N 10 9CV C19 C20 SING Y N 11 9CV C4 C3 DOUB Y N 12 9CV C4 C5 SING Y N 13 9CV N2 C5 SING N N 14 9CV N2 C7 SING N N 15 9CV C27 C26 DOUB Y N 16 9CV C23 C22 DOUB Y N 17 9CV C3 C2 SING Y N 18 9CV C5 N1 DOUB Y N 19 9CV C9 N3 SING N N 20 9CV C7 C11 SING N N 21 9CV C20 C21 DOUB Y N 22 9CV C22 C21 SING Y N 23 9CV C22 O1 SING N N 24 9CV C24 O1 SING N N 25 9CV C24 C25 DOUB Y N 26 9CV N4 C16 DOUB Y N 27 9CV N4 C12 SING Y N 28 9CV C2 C6 DOUB Y N 29 9CV C2 C1 SING N N 30 9CV C26 C25 SING Y N 31 9CV N1 C6 SING Y N 32 9CV C21 F SING N N 33 9CV C16 C15 SING Y N 34 9CV O C1 DOUB N N 35 9CV C1 N SING N N 36 9CV N3 C12 SING N N 37 9CV N3 C10 SING N N 38 9CV C12 C13 DOUB Y N 39 9CV C11 C10 SING N N 40 9CV C15 C14 DOUB Y N 41 9CV N C SING N N 42 9CV C13 C14 SING Y N 43 9CV C20 H1 SING N N 44 9CV C19 H2 SING N N 45 9CV C29 H3 SING N N 46 9CV C28 H4 SING N N 47 9CV C27 H5 SING N N 48 9CV C26 H6 SING N N 49 9CV C25 H7 SING N N 50 9CV C23 H8 SING N N 51 9CV C17 H9 SING N N 52 9CV C17 H10 SING N N 53 9CV N5 H11 SING N N 54 9CV C3 H12 SING N N 55 9CV C6 H13 SING N N 56 9CV N H14 SING N N 57 9CV C H15 SING N N 58 9CV C H16 SING N N 59 9CV C H17 SING N N 60 9CV N2 H18 SING N N 61 9CV C7 H19 SING N N 62 9CV C11 H20 SING N N 63 9CV C11 H21 SING N N 64 9CV C10 H22 SING N N 65 9CV C10 H23 SING N N 66 9CV C9 H24 SING N N 67 9CV C9 H25 SING N N 68 9CV C8 H26 SING N N 69 9CV C8 H27 SING N N 70 9CV C16 H28 SING N N 71 9CV C15 H29 SING N N 72 9CV C14 H30 SING N N 73 9CV C13 H31 SING N N 74 # # 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 9CV InChI InChI 1.03 "InChI=1S/C30H31FN6O2/c1-32-30(38)22-18-26(34-19-21-10-11-25(31)27(17-21)39-24-7-3-2-4-8-24)29(35-20-22)36-23-12-15-37(16-13-23)28-9-5-6-14-33-28/h2-11,14,17-18,20,23,34H,12-13,15-16,19H2,1H3,(H,32,38)(H,35,36)" 9CV InChIKey InChI 1.03 DAYAIOIYCDOBQR-UHFFFAOYSA-N 9CV SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1" 9CV SMILES CACTVS 3.385 "CNC(=O)c1cnc(NC2CCN(CC2)c3ccccn3)c(NCc4ccc(F)c(Oc5ccccc5)c4)c1" 9CV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CNC(=O)c1cc(c(nc1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5ccccc5)F" 9CV SMILES "OpenEye OEToolkits" 2.0.5 "CNC(=O)c1cc(c(nc1)NC2CCN(CC2)c3ccccn3)NCc4ccc(c(c4)Oc5ccccc5)F" # _pdbx_chem_comp_identifier.comp_id 9CV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.5 _pdbx_chem_comp_identifier.identifier "5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-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 9CV "Create component" 2016-03-24 EBI 9CV "Initial release" 2016-11-30 RCSB ##