data_4ZJ # _chem_comp.id 4ZJ _chem_comp.name "N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 F N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-01 _chem_comp.pdbx_modified_date 2015-10-23 _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 399.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ZJ _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 5CAQ _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 4ZJ C4 C1 C 0 1 Y N N -52.716 1.373 -19.611 2.712 1.401 0.064 C4 4ZJ 1 4ZJ C5 C2 C 0 1 Y N N -53.712 2.338 -19.785 1.343 1.143 0.113 C5 4ZJ 2 4ZJ C11 C3 C 0 1 N N N -50.712 -1.174 -21.266 6.133 0.118 -0.052 C11 4ZJ 3 4ZJ C7 C4 C 0 1 Y N N -53.986 1.765 -22.039 1.717 -1.143 0.130 C7 4ZJ 4 4ZJ C8 C5 C 0 1 Y N N -52.967 0.826 -21.958 3.092 -0.976 0.073 C8 4ZJ 5 4ZJ C9 C6 C 0 1 Y N N -52.336 0.606 -20.733 3.608 0.312 0.041 C9 4ZJ 6 4ZJ C12 C7 C 0 1 N N N -51.202 -2.619 -21.134 6.214 -0.819 1.154 C12 4ZJ 7 4ZJ C13 C8 C 0 1 N N N -49.234 -0.942 -21.556 6.202 -0.704 -1.341 C13 4ZJ 8 4ZJ N3 N1 N 0 1 Y N N -51.931 0.962 -18.580 3.465 2.530 0.024 N3 4ZJ 9 4ZJ C1 C9 C 0 1 N N N -50.127 -0.615 -18.030 5.863 3.201 -0.065 C1 4ZJ 10 4ZJ C2 C10 C 0 1 Y N N -51.109 0.031 -18.977 4.726 2.213 -0.014 C2 4ZJ 11 4ZJ N6 N2 N 0 1 Y N N -54.314 2.482 -20.961 0.900 -0.097 0.144 N6 4ZJ 12 4ZJ N10 N3 N 0 1 Y N N -51.330 -0.234 -20.318 4.869 0.857 -0.012 N10 4ZJ 13 4ZJ N14 N4 N 0 1 N N N -54.632 2.042 -23.253 1.183 -2.430 0.163 N14 4ZJ 14 4ZJ C15 C11 C 0 1 Y N N -54.772 1.186 -24.344 -0.191 -2.613 0.101 C15 4ZJ 15 4ZJ C16 C12 C 0 1 Y N N -55.933 1.257 -25.135 -0.743 -3.887 0.251 C16 4ZJ 16 4ZJ C17 C13 C 0 1 Y N N -56.055 0.400 -26.220 -2.116 -4.022 0.182 C17 4ZJ 17 4ZJ N18 N5 N 0 1 Y N N -55.070 -0.461 -26.471 -2.864 -2.947 -0.022 N18 4ZJ 18 4ZJ C19 C14 C 0 1 Y N N -53.973 -0.535 -25.703 -2.312 -1.750 -0.160 C19 4ZJ 19 4ZJ N20 N6 N 0 1 Y N N -53.826 0.299 -24.668 -1.001 -1.578 -0.095 N20 4ZJ 20 4ZJ N21 N7 N 0 1 N N N -52.961 -1.452 -25.994 -3.128 -0.652 -0.371 N21 4ZJ 21 4ZJ C22 C15 C 0 1 N N N -51.787 -1.582 -25.088 -4.542 -1.046 -0.405 C22 4ZJ 22 4ZJ C23 C16 C 0 1 N N N -50.476 -1.525 -25.894 -5.400 0.163 -0.784 C23 4ZJ 23 4ZJ C24 C17 C 0 1 N N S -50.532 -2.579 -27.024 -5.186 1.278 0.244 C24 4ZJ 24 4ZJ C25 C18 C 0 1 N N R -51.700 -2.268 -27.981 -3.698 1.635 0.294 C25 4ZJ 25 4ZJ C26 C19 C 0 1 N N N -53.032 -2.284 -27.226 -2.889 0.384 0.641 C26 4ZJ 26 4ZJ F27 F1 F 0 1 N N N -51.556 -0.955 -28.431 -3.292 2.122 -0.953 F27 4ZJ 27 4ZJ O28 O1 O 0 1 N N N -49.308 -2.565 -27.771 -5.942 2.429 -0.136 O28 4ZJ 28 4ZJ C29 C20 C 0 1 N N N -48.445 -3.680 -27.544 -6.378 3.227 0.967 C29 4ZJ 29 4ZJ H1 H1 H 0 1 N N N -53.995 2.972 -18.957 0.642 1.964 0.126 H1 4ZJ 30 4ZJ H2 H2 H 0 1 N N N -51.173 -0.873 -22.218 6.966 0.820 -0.024 H2 4ZJ 31 4ZJ H3 H3 H 0 1 N N N -52.666 0.271 -22.834 3.750 -1.832 0.062 H3 4ZJ 32 4ZJ H4 H4 H 0 1 N N N -52.282 -2.623 -20.926 5.337 -1.466 1.172 H4 4ZJ 33 4ZJ H5 H5 H 0 1 N N N -51.007 -3.159 -22.072 7.115 -1.429 1.081 H5 4ZJ 34 4ZJ H6 H6 H 0 1 N N N -50.668 -3.113 -20.309 6.249 -0.229 2.070 H6 4ZJ 35 4ZJ H7 H7 H 0 1 N N N -49.038 0.138 -21.622 5.369 -1.406 -1.370 H7 4ZJ 36 4ZJ H8 H8 H 0 1 N N N -48.629 -1.376 -20.746 6.144 -0.036 -2.201 H8 4ZJ 37 4ZJ H9 H9 H 0 1 N N N -48.968 -1.422 -22.509 7.143 -1.254 -1.371 H9 4ZJ 38 4ZJ H10 H10 H 0 1 N N N -50.240 -0.176 -17.028 6.115 3.516 0.947 H10 4ZJ 39 4ZJ H11 H11 H 0 1 N N N -50.323 -1.696 -17.981 6.732 2.731 -0.526 H11 4ZJ 40 4ZJ H12 H12 H 0 1 N N N -49.102 -0.444 -18.392 5.564 4.069 -0.652 H12 4ZJ 41 4ZJ H13 H13 H 0 1 N N N -55.036 2.952 -23.346 1.772 -3.198 0.229 H13 4ZJ 42 4ZJ H14 H14 H 0 1 N N N -56.715 1.965 -24.902 -0.111 -4.747 0.415 H14 4ZJ 43 4ZJ H15 H15 H 0 1 N N N -56.932 0.431 -26.849 -2.575 -4.993 0.293 H15 4ZJ 44 4ZJ H16 H16 H 0 1 N N N -51.800 -0.759 -24.358 -4.682 -1.836 -1.143 H16 4ZJ 45 4ZJ H17 H17 H 0 1 N N N -51.844 -2.544 -24.557 -4.841 -1.410 0.578 H17 4ZJ 46 4ZJ H18 H18 H 0 1 N N N -49.626 -1.741 -25.230 -5.111 0.519 -1.773 H18 4ZJ 47 4ZJ H19 H19 H 0 1 N N N -50.355 -0.523 -26.331 -6.451 -0.126 -0.795 H19 4ZJ 48 4ZJ H20 H20 H 0 1 N N N -50.694 -3.570 -26.576 -5.511 0.935 1.226 H20 4ZJ 49 4ZJ H21 H21 H 0 1 N N N -51.719 -2.995 -28.806 -3.532 2.398 1.054 H21 4ZJ 50 4ZJ H22 H22 H 0 1 N N N -53.821 -1.888 -27.882 -3.196 0.013 1.620 H22 4ZJ 51 4ZJ H23 H23 H 0 1 N N N -53.274 -3.320 -26.946 -1.827 0.632 0.664 H23 4ZJ 52 4ZJ H24 H24 H 0 1 N N N -47.540 -3.575 -28.160 -6.945 4.081 0.596 H24 4ZJ 53 4ZJ H25 H25 H 0 1 N N N -48.163 -3.715 -26.481 -7.010 2.628 1.622 H25 4ZJ 54 4ZJ H26 H26 H 0 1 N N N -48.967 -4.609 -27.816 -5.511 3.581 1.524 H26 4ZJ 55 # 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 4ZJ F27 C25 SING N N 1 4ZJ C25 C26 SING N N 2 4ZJ C25 C24 SING N N 3 4ZJ O28 C29 SING N N 4 4ZJ O28 C24 SING N N 5 4ZJ C26 N21 SING N N 6 4ZJ C24 C23 SING N N 7 4ZJ N18 C17 DOUB Y N 8 4ZJ N18 C19 SING Y N 9 4ZJ C17 C16 SING Y N 10 4ZJ N21 C19 SING N N 11 4ZJ N21 C22 SING N N 12 4ZJ C23 C22 SING N N 13 4ZJ C19 N20 DOUB Y N 14 4ZJ C16 C15 DOUB Y N 15 4ZJ N20 C15 SING Y N 16 4ZJ C15 N14 SING N N 17 4ZJ N14 C7 SING N N 18 4ZJ C7 C8 DOUB Y N 19 4ZJ C7 N6 SING Y N 20 4ZJ C8 C9 SING Y N 21 4ZJ C13 C11 SING N N 22 4ZJ C11 C12 SING N N 23 4ZJ C11 N10 SING N N 24 4ZJ N6 C5 DOUB Y N 25 4ZJ C9 N10 SING Y N 26 4ZJ C9 C4 DOUB Y N 27 4ZJ N10 C2 SING Y N 28 4ZJ C5 C4 SING Y N 29 4ZJ C4 N3 SING Y N 30 4ZJ C2 N3 DOUB Y N 31 4ZJ C2 C1 SING N N 32 4ZJ C5 H1 SING N N 33 4ZJ C11 H2 SING N N 34 4ZJ C8 H3 SING N N 35 4ZJ C12 H4 SING N N 36 4ZJ C12 H5 SING N N 37 4ZJ C12 H6 SING N N 38 4ZJ C13 H7 SING N N 39 4ZJ C13 H8 SING N N 40 4ZJ C13 H9 SING N N 41 4ZJ C1 H10 SING N N 42 4ZJ C1 H11 SING N N 43 4ZJ C1 H12 SING N N 44 4ZJ N14 H13 SING N N 45 4ZJ C16 H14 SING N N 46 4ZJ C17 H15 SING N N 47 4ZJ C22 H16 SING N N 48 4ZJ C22 H17 SING N N 49 4ZJ C23 H18 SING N N 50 4ZJ C23 H19 SING N N 51 4ZJ C24 H20 SING N N 52 4ZJ C25 H21 SING N N 53 4ZJ C26 H22 SING N N 54 4ZJ C26 H23 SING N N 55 4ZJ C29 H24 SING N N 56 4ZJ C29 H25 SING N N 57 4ZJ C29 H26 SING N N 58 # 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 4ZJ InChI InChI 1.03 "InChI=1S/C20H26FN7O/c1-12(2)28-13(3)24-15-10-23-19(9-16(15)28)25-18-5-7-22-20(26-18)27-8-6-17(29-4)14(21)11-27/h5,7,9-10,12,14,17H,6,8,11H2,1-4H3,(H,22,23,25,26)/t14-,17+/m1/s1" 4ZJ InChIKey InChI 1.03 WBAMFNDJQOEJFN-PBHICJAKSA-N 4ZJ SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1CCN(C[C@H]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2" 4ZJ SMILES CACTVS 3.385 "CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2" 4ZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@@H]([C@@H](C4)F)OC" 4ZJ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C(C4)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 4ZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-[(3R,4S)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-yl-imidazo[4,5-c]pyridin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4ZJ "Create component" 2015-07-01 RCSB 4ZJ "Initial release" 2015-10-28 RCSB #