data_4Z5 # _chem_comp.id 4Z5 _chem_comp.name "1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H29 F N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms LY3009120 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 424.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Z5 _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 5C9C _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 4Z5 O29 O1 O 0 1 N N N -4.016 25.446 6.025 2.250 -0.137 -0.270 O29 4Z5 1 4Z5 C23 C1 C 0 1 N N N -2.838 25.785 6.193 3.082 0.667 0.104 C23 4Z5 2 4Z5 N24 N1 N 0 1 N N N -2.006 26.134 5.194 4.357 0.275 0.299 N24 4Z5 3 4Z5 C25 C2 C 0 1 N N N -2.332 26.187 3.763 4.740 -1.119 0.061 C25 4Z5 4 4Z5 C26 C3 C 0 1 N N N -2.994 27.518 3.395 6.231 -1.296 0.355 C26 4Z5 5 4Z5 C27 C4 C 0 1 N N N -3.196 27.871 1.929 6.630 -2.752 0.106 C27 4Z5 6 4Z5 C31 C5 C 0 1 N N N -3.701 29.294 1.948 6.352 -3.115 -1.354 C31 4Z5 7 4Z5 C30 C6 C 0 1 N N N -4.309 27.043 1.314 8.121 -2.929 0.400 C30 4Z5 8 4Z5 C28 C7 C 0 1 N N N -1.924 27.737 1.093 5.817 -3.668 1.023 C28 4Z5 9 4Z5 N22 N2 N 0 1 N N N -2.276 25.807 7.407 2.731 1.951 0.318 N22 4Z5 10 4Z5 C16 C8 C 0 1 Y N N -2.890 25.558 8.591 1.431 2.380 0.022 C16 4Z5 11 4Z5 C15 C9 C 0 1 Y N N -3.846 24.567 8.772 0.359 1.522 0.208 C15 4Z5 12 4Z5 C17 C10 C 0 1 Y N N -2.494 26.319 9.662 1.215 3.670 -0.452 C17 4Z5 13 4Z5 F20 F1 F 0 1 N N N -1.538 27.232 9.473 2.260 4.508 -0.628 F20 4Z5 14 4Z5 C18 C11 C 0 1 Y N N -3.051 26.153 10.925 -0.068 4.097 -0.745 C18 4Z5 15 4Z5 C19 C12 C 0 1 Y N N -4.031 25.187 11.125 -1.140 3.245 -0.567 C19 4Z5 16 4Z5 C21 C13 C 0 1 N N N -4.605 25.057 12.517 -2.536 3.714 -0.888 C21 4Z5 17 4Z5 C12 C14 C 0 1 Y N N -4.430 24.392 10.034 -0.932 1.953 -0.087 C12 4Z5 18 4Z5 C8 C15 C 0 1 Y N N -5.466 23.358 10.297 -2.084 1.039 0.110 C8 4Z5 19 4Z5 C7 C16 C 0 1 Y N N -6.800 23.718 10.476 -2.249 -0.068 -0.714 C7 4Z5 20 4Z5 C6 C17 C 0 1 Y N N -7.732 22.709 10.744 -3.354 -0.898 -0.482 C6 4Z5 21 4Z5 C1 C18 C 0 1 Y N N -9.073 23.003 10.945 -3.605 -2.041 -1.264 C1 4Z5 22 4Z5 C9 C19 C 0 1 Y N N -5.081 22.008 10.389 -3.012 1.282 1.133 C9 4Z5 23 4Z5 C11 C20 C 0 1 N N N -3.631 21.585 10.188 -2.824 2.482 2.025 C11 4Z5 24 4Z5 N10 N3 N 0 1 Y N N -6.014 21.046 10.643 -4.040 0.493 1.332 N10 4Z5 25 4Z5 C5 C21 C 0 1 Y N N -7.311 21.387 10.830 -4.253 -0.582 0.570 C5 4Z5 26 4Z5 N4 N4 N 0 1 Y N N -8.214 20.434 11.111 -5.303 -1.388 0.774 N4 4Z5 27 4Z5 C3 C22 C 0 1 Y N N -9.518 20.735 11.310 -5.489 -2.447 0.010 C3 4Z5 28 4Z5 N2 N5 N 0 1 Y N N -9.935 22.023 11.232 -4.665 -2.771 -0.985 N2 4Z5 29 4Z5 N13 N6 N 0 1 N N N -10.399 19.738 11.580 -6.584 -3.253 0.252 N13 4Z5 30 4Z5 C14 C23 C 0 1 N N N -9.952 18.360 11.692 -6.820 -4.437 -0.578 C14 4Z5 31 4Z5 H1 H1 H 0 1 N N N -1.072 26.382 5.452 5.021 0.916 0.597 H1 4Z5 32 4Z5 H2 H2 H 0 1 N N N -3.021 25.364 3.521 4.161 -1.771 0.714 H2 4Z5 33 4Z5 H3 H3 H 0 1 N N N -1.406 26.073 3.180 4.541 -1.377 -0.979 H3 4Z5 34 4Z5 H4 H4 H 0 1 N N N -2.377 28.315 3.835 6.810 -0.643 -0.299 H4 4Z5 35 4Z5 H5 H5 H 0 1 N N N -3.988 27.522 3.866 6.429 -1.037 1.395 H5 4Z5 36 4Z5 H6 H6 H 0 1 N N N -4.615 29.351 2.558 6.931 -2.462 -2.007 H6 4Z5 37 4Z5 H7 H7 H 0 1 N N N -2.931 29.950 2.379 6.636 -4.152 -1.531 H7 4Z5 38 4Z5 H8 H8 H 0 1 N N N -3.925 29.617 0.921 5.289 -2.988 -1.564 H8 4Z5 39 4Z5 H9 H9 H 0 1 N N N -5.221 27.145 1.921 8.700 -2.276 -0.254 H9 4Z5 40 4Z5 H10 H10 H 0 1 N N N -4.508 27.398 0.292 8.320 -2.670 1.440 H10 4Z5 41 4Z5 H11 H11 H 0 1 N N N -4.005 25.986 1.283 8.406 -3.966 0.223 H11 4Z5 42 4Z5 H12 H12 H 0 1 N N N -1.122 28.340 1.545 6.102 -4.705 0.846 H12 4Z5 43 4Z5 H13 H13 H 0 1 N N N -1.616 26.682 1.061 6.016 -3.409 2.063 H13 4Z5 44 4Z5 H14 H14 H 0 1 N N N -2.118 28.093 0.070 4.755 -3.541 0.814 H14 4Z5 45 4Z5 H15 H15 H 0 1 N N N -1.302 26.030 7.446 3.379 2.577 0.676 H15 4Z5 46 4Z5 H16 H16 H 0 1 N N N -4.137 23.935 7.946 0.524 0.522 0.579 H16 4Z5 47 4Z5 H17 H17 H 0 1 N N N -2.724 26.772 11.747 -0.232 5.099 -1.113 H17 4Z5 48 4Z5 H18 H18 H 0 1 N N N -4.012 24.331 13.093 -2.797 3.412 -1.902 H18 4Z5 49 4Z5 H19 H19 H 0 1 N N N -4.575 26.035 13.019 -3.240 3.268 -0.184 H19 4Z5 50 4Z5 H20 H20 H 0 1 N N N -5.647 24.710 12.453 -2.582 4.800 -0.809 H20 4Z5 51 4Z5 H21 H21 H 0 1 N N N -7.108 24.751 10.410 -1.547 -0.281 -1.507 H21 4Z5 52 4Z5 H22 H22 H 0 1 N N N -9.420 24.023 10.870 -2.944 -2.313 -2.073 H22 4Z5 53 4Z5 H23 H23 H 0 1 N N N -3.550 20.492 10.285 -3.413 3.315 1.643 H23 4Z5 54 4Z5 H24 H24 H 0 1 N N N -3.296 21.890 9.186 -3.152 2.238 3.036 H24 4Z5 55 4Z5 H25 H25 H 0 1 N N N -3.000 22.068 10.948 -1.770 2.760 2.043 H25 4Z5 56 4Z5 H26 H26 H 0 1 N N N -10.833 19.969 12.451 -7.197 -3.036 0.972 H26 4Z5 57 4Z5 H27 H27 H 0 1 N N N -10.813 17.712 11.913 -6.941 -4.134 -1.618 H27 4Z5 58 4Z5 H28 H28 H 0 1 N N N -9.490 18.046 10.744 -5.970 -5.115 -0.494 H28 4Z5 59 4Z5 H29 H29 H 0 1 N N N -9.214 18.279 12.504 -7.723 -4.945 -0.240 H29 4Z5 60 # # 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 4Z5 C28 C27 SING N N 1 4Z5 C30 C27 SING N N 2 4Z5 C27 C31 SING N N 3 4Z5 C27 C26 SING N N 4 4Z5 C26 C25 SING N N 5 4Z5 C25 N24 SING N N 6 4Z5 N24 C23 SING N N 7 4Z5 O29 C23 DOUB N N 8 4Z5 C23 N22 SING N N 9 4Z5 N22 C16 SING N N 10 4Z5 C16 C15 DOUB Y N 11 4Z5 C16 C17 SING Y N 12 4Z5 C15 C12 SING Y N 13 4Z5 F20 C17 SING N N 14 4Z5 C17 C18 DOUB Y N 15 4Z5 C12 C8 SING N N 16 4Z5 C12 C19 DOUB Y N 17 4Z5 C11 C9 SING N N 18 4Z5 C8 C9 DOUB Y N 19 4Z5 C8 C7 SING Y N 20 4Z5 C9 N10 SING Y N 21 4Z5 C7 C6 DOUB Y N 22 4Z5 N10 C5 DOUB Y N 23 4Z5 C6 C5 SING Y N 24 4Z5 C6 C1 SING Y N 25 4Z5 C5 N4 SING Y N 26 4Z5 C18 C19 SING Y N 27 4Z5 C1 N2 DOUB Y N 28 4Z5 N4 C3 DOUB Y N 29 4Z5 C19 C21 SING N N 30 4Z5 N2 C3 SING Y N 31 4Z5 C3 N13 SING N N 32 4Z5 N13 C14 SING N N 33 4Z5 N24 H1 SING N N 34 4Z5 C25 H2 SING N N 35 4Z5 C25 H3 SING N N 36 4Z5 C26 H4 SING N N 37 4Z5 C26 H5 SING N N 38 4Z5 C31 H6 SING N N 39 4Z5 C31 H7 SING N N 40 4Z5 C31 H8 SING N N 41 4Z5 C30 H9 SING N N 42 4Z5 C30 H10 SING N N 43 4Z5 C30 H11 SING N N 44 4Z5 C28 H12 SING N N 45 4Z5 C28 H13 SING N N 46 4Z5 C28 H14 SING N N 47 4Z5 N22 H15 SING N N 48 4Z5 C15 H16 SING N N 49 4Z5 C18 H17 SING N N 50 4Z5 C21 H18 SING N N 51 4Z5 C21 H19 SING N N 52 4Z5 C21 H20 SING N N 53 4Z5 C7 H21 SING N N 54 4Z5 C1 H22 SING N N 55 4Z5 C11 H23 SING N N 56 4Z5 C11 H24 SING N N 57 4Z5 C11 H25 SING N N 58 4Z5 N13 H26 SING N N 59 4Z5 C14 H27 SING N N 60 4Z5 C14 H28 SING N N 61 4Z5 C14 H29 SING N N 62 # # 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 4Z5 SMILES ACDLabs 12.01 "O=C(Nc1cc(c(cc1F)C)c2c(nc3c(c2)cnc(n3)NC)C)NCCC(C)(C)C" 4Z5 InChI InChI 1.03 "InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)" 4Z5 InChIKey InChI 1.03 HHCBMISMPSAZBF-UHFFFAOYSA-N 4Z5 SMILES_CANONICAL CACTVS 3.385 "CNc1ncc2cc(c(C)nc2n1)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C" 4Z5 SMILES CACTVS 3.385 "CNc1ncc2cc(c(C)nc2n1)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C" 4Z5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(c(cc1c2cc3cnc(nc3nc2C)NC)NC(=O)NCCC(C)(C)C)F" 4Z5 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(c(cc1c2cc3cnc(nc3nc2C)NC)NC(=O)NCCC(C)(C)C)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 4Z5 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3,3-dimethylbutyl)-3-{2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl}urea" 4Z5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(3,3-dimethylbutyl)-3-[2-fluoranyl-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4Z5 "Create component" 2015-06-29 RCSB 4Z5 "Initial release" 2015-07-15 RCSB 4Z5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4Z5 _pdbx_chem_comp_synonyms.name LY3009120 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##