data_CJ4 # _chem_comp.id CJ4 _chem_comp.name "1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 F N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-22 _chem_comp.pdbx_modified_date 2018-09-21 _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 426.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJ4 _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 6B1L _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 CJ4 C01 C1 C 0 1 N N N -19.146 14.629 -41.103 -8.007 3.977 -1.740 C01 CJ4 1 CJ4 C03 C2 C 0 1 N N N -19.442 17.039 -41.559 -6.382 2.865 -0.331 C03 CJ4 2 CJ4 C04 C3 C 0 1 N N N -20.104 18.015 -42.540 -5.021 2.166 -0.327 C04 CJ4 3 CJ4 C05 C4 C 0 1 N N N -21.445 17.474 -43.061 -4.685 1.713 1.096 C05 CJ4 4 CJ4 C07 C5 C 0 1 N N N -23.107 18.748 -41.691 -2.160 1.821 1.321 C07 CJ4 5 CJ4 C08 C6 C 0 1 Y N N -22.818 16.322 -41.407 -3.306 -0.324 0.895 C08 CJ4 6 CJ4 C10 C7 C 0 1 Y N N -22.769 14.040 -41.356 -4.388 -2.319 0.486 C10 CJ4 7 CJ4 C11 C8 C 0 1 Y N N -23.471 14.030 -40.198 -3.170 -2.972 0.485 C11 CJ4 8 CJ4 C13 C9 C 0 1 Y N N -23.847 15.263 -39.639 -2.011 -2.222 0.708 C13 CJ4 9 CJ4 C16 C10 C 0 1 N N N -24.575 14.442 -37.358 -0.272 -3.050 -0.660 C16 CJ4 10 CJ4 C17 C11 C 0 1 N N N -25.537 15.478 -36.651 1.095 -2.580 -0.132 C17 CJ4 11 CJ4 C18 C12 C 0 1 N N N -25.240 16.465 -37.817 0.307 -1.850 0.971 C18 CJ4 12 CJ4 C19 C13 C 0 1 N N N -24.973 15.927 -35.330 1.822 -1.653 -1.072 C19 CJ4 13 CJ4 C22 C14 C 0 1 N N N -25.156 17.559 -33.489 3.739 -0.263 -1.648 C22 CJ4 14 CJ4 C23 C15 C 0 1 Y N N -23.799 18.174 -33.542 5.058 0.136 -1.039 C23 CJ4 15 CJ4 C24 C16 C 0 1 Y N N -22.696 17.960 -32.779 6.255 -0.450 -1.264 C24 CJ4 16 CJ4 C26 C17 C 0 1 Y N N -22.090 19.454 -34.194 6.608 1.168 0.136 C26 CJ4 17 CJ4 C27 C18 C 0 1 Y N N -21.450 20.431 -35.000 7.120 2.128 1.031 C27 CJ4 18 CJ4 C28 C19 C 0 1 Y N N -22.139 21.016 -35.998 6.274 3.034 1.592 C28 CJ4 19 CJ4 C29 C20 C 0 1 Y N N -23.506 20.666 -36.248 4.907 3.000 1.273 C29 CJ4 20 CJ4 C30 C21 C 0 1 Y N N -24.120 19.745 -35.488 4.432 2.078 0.409 C30 CJ4 21 CJ4 F12 F1 F 0 1 N N N -23.815 12.867 -39.569 -3.101 -4.305 0.275 F12 CJ4 22 CJ4 N02 N1 N 0 1 N N N -19.507 15.666 -42.075 -6.704 3.300 -1.697 N02 CJ4 23 CJ4 N06 N2 N 0 1 N N N -22.478 17.473 -42.024 -3.382 1.044 1.100 N06 CJ4 24 CJ4 N09 N3 N 0 1 Y N N -22.432 15.174 -41.975 -4.420 -1.009 0.691 N09 CJ4 25 CJ4 N14 N4 N 0 1 Y N N -23.512 16.385 -40.260 -2.119 -0.912 0.902 N14 CJ4 26 CJ4 N15 N5 N 0 1 N N N -24.542 15.357 -38.502 -0.767 -2.835 0.717 N15 CJ4 27 CJ4 N21 N6 N 0 1 N N N -25.583 16.993 -34.777 3.032 -1.164 -0.735 N21 CJ4 28 CJ4 N25 N7 N 0 1 Y N N -21.647 18.748 -33.180 7.183 0.187 -0.545 N25 CJ4 29 CJ4 N31 N8 N 0 1 Y N N -23.416 19.140 -34.468 5.270 1.163 -0.160 N31 CJ4 30 CJ4 O20 O1 O 0 1 N N N -24.025 15.357 -34.795 1.318 -1.347 -2.132 O20 CJ4 31 CJ4 H1 H1 H 0 1 N N N -19.223 13.639 -41.576 -8.784 3.293 -1.398 H1 CJ4 32 CJ4 H2 H2 H 0 1 N N N -18.114 14.792 -40.760 -7.983 4.853 -1.091 H2 CJ4 33 CJ4 H3 H3 H 0 1 N N N -19.830 14.679 -40.243 -8.221 4.289 -2.762 H3 CJ4 34 CJ4 H4 H4 H 0 1 N N N -18.389 17.324 -41.421 -7.147 2.173 0.020 H4 CJ4 35 CJ4 H5 H5 H 0 1 N N N -19.965 17.087 -40.592 -6.346 3.733 0.327 H5 CJ4 36 CJ4 H6 H6 H 0 1 N N N -19.429 18.176 -43.393 -5.056 1.298 -0.985 H6 CJ4 37 CJ4 H7 H7 H 0 1 N N N -20.281 18.972 -42.027 -4.256 2.858 -0.678 H7 CJ4 38 CJ4 H8 H8 H 0 1 N N N -21.782 18.105 -43.897 -4.650 2.581 1.754 H8 CJ4 39 CJ4 H9 H9 H 0 1 N N N -21.298 16.443 -43.416 -5.450 1.021 1.447 H9 CJ4 40 CJ4 H10 H10 H 0 1 N N N -23.857 18.592 -40.902 -1.941 1.857 2.388 H10 CJ4 41 CJ4 H11 H11 H 0 1 N N N -22.341 19.453 -41.335 -1.329 1.349 0.796 H11 CJ4 42 CJ4 H12 H12 H 0 1 N N N -23.597 19.160 -42.586 -2.300 2.834 0.945 H12 CJ4 43 CJ4 H13 H13 H 0 1 N N N -22.472 13.099 -41.794 -5.302 -2.867 0.317 H13 CJ4 44 CJ4 H14 H14 H 0 1 N N N -25.029 13.462 -37.567 -0.714 -2.378 -1.396 H14 CJ4 45 CJ4 H15 H15 H 0 1 N N N -23.607 14.298 -36.857 -0.286 -4.093 -0.976 H15 CJ4 46 CJ4 H16 H16 H 0 1 N N N -26.584 15.143 -36.611 1.724 -3.389 0.238 H16 CJ4 47 CJ4 H17 H17 H 0 1 N N N -24.595 17.314 -37.545 0.756 -1.936 1.961 H17 CJ4 48 CJ4 H18 H18 H 0 1 N N N -26.133 16.836 -38.341 0.037 -0.826 0.714 H18 CJ4 49 CJ4 H19 H19 H 0 1 N N N -25.879 18.332 -33.189 3.134 0.627 -1.821 H19 CJ4 50 CJ4 H20 H20 H 0 1 N N N -25.147 16.755 -32.739 3.915 -0.772 -2.596 H20 CJ4 51 CJ4 H21 H21 H 0 1 N N N -22.650 17.258 -31.960 6.432 -1.293 -1.916 H21 CJ4 52 CJ4 H22 H22 H 0 1 N N N -20.421 20.702 -34.815 8.173 2.145 1.270 H22 CJ4 53 CJ4 H23 H23 H 0 1 N N N -21.656 21.757 -36.617 6.652 3.776 2.280 H23 CJ4 54 CJ4 H24 H24 H 0 1 N N N -24.045 21.145 -37.052 4.233 3.717 1.717 H24 CJ4 55 CJ4 H25 H25 H 0 1 N N N -25.151 19.482 -35.673 3.379 2.061 0.170 H25 CJ4 56 CJ4 H26 H26 H 0 1 N N N -20.443 15.493 -42.383 -5.977 3.892 -2.069 H26 CJ4 57 CJ4 H28 H28 H 0 1 N N N -26.352 17.413 -35.259 3.435 -1.409 0.113 H28 CJ4 58 # 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 CJ4 C05 C04 SING N N 1 CJ4 C05 N06 SING N N 2 CJ4 C04 C03 SING N N 3 CJ4 N02 C03 SING N N 4 CJ4 N02 C01 SING N N 5 CJ4 N06 C07 SING N N 6 CJ4 N06 C08 SING N N 7 CJ4 N09 C08 DOUB Y N 8 CJ4 N09 C10 SING Y N 9 CJ4 C08 N14 SING Y N 10 CJ4 C10 C11 DOUB Y N 11 CJ4 N14 C13 DOUB Y N 12 CJ4 C11 C13 SING Y N 13 CJ4 C11 F12 SING N N 14 CJ4 C13 N15 SING N N 15 CJ4 N15 C18 SING N N 16 CJ4 N15 C16 SING N N 17 CJ4 C18 C17 SING N N 18 CJ4 C16 C17 SING N N 19 CJ4 C17 C19 SING N N 20 CJ4 C29 C28 SING Y N 21 CJ4 C29 C30 DOUB Y N 22 CJ4 C28 C27 DOUB Y N 23 CJ4 C30 N31 SING Y N 24 CJ4 C19 O20 DOUB N N 25 CJ4 C19 N21 SING N N 26 CJ4 C27 C26 SING Y N 27 CJ4 N21 C22 SING N N 28 CJ4 N31 C26 SING Y N 29 CJ4 N31 C23 SING Y N 30 CJ4 C26 N25 DOUB Y N 31 CJ4 C23 C22 SING N N 32 CJ4 C23 C24 DOUB Y N 33 CJ4 N25 C24 SING Y N 34 CJ4 C01 H1 SING N N 35 CJ4 C01 H2 SING N N 36 CJ4 C01 H3 SING N N 37 CJ4 C03 H4 SING N N 38 CJ4 C03 H5 SING N N 39 CJ4 C04 H6 SING N N 40 CJ4 C04 H7 SING N N 41 CJ4 C05 H8 SING N N 42 CJ4 C05 H9 SING N N 43 CJ4 C07 H10 SING N N 44 CJ4 C07 H11 SING N N 45 CJ4 C07 H12 SING N N 46 CJ4 C10 H13 SING N N 47 CJ4 C16 H14 SING N N 48 CJ4 C16 H15 SING N N 49 CJ4 C17 H16 SING N N 50 CJ4 C18 H17 SING N N 51 CJ4 C18 H18 SING N N 52 CJ4 C22 H19 SING N N 53 CJ4 C22 H20 SING N N 54 CJ4 C24 H21 SING N N 55 CJ4 C27 H22 SING N N 56 CJ4 C28 H23 SING N N 57 CJ4 C29 H24 SING N N 58 CJ4 C30 H25 SING N N 59 CJ4 N02 H26 SING N N 60 CJ4 N21 H28 SING N N 61 # 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 CJ4 SMILES ACDLabs 12.01 "CNCCCN(C)c1nc(c(cn1)F)N4CC(C(=O)NCc2cnc3ccccn23)C4" CJ4 InChI InChI 1.03 "InChI=1S/C21H27FN8O/c1-23-7-5-8-28(2)21-26-12-17(22)19(27-21)29-13-15(14-29)20(31)25-11-16-10-24-18-6-3-4-9-30(16)18/h3-4,6,9-10,12,15,23H,5,7-8,11,13-14H2,1-2H3,(H,25,31)" CJ4 InChIKey InChI 1.03 BEIRHRPFAQSBMM-UHFFFAOYSA-N CJ4 SMILES_CANONICAL CACTVS 3.385 "CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34" CJ4 SMILES CACTVS 3.385 "CNCCCN(C)c1ncc(F)c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34" CJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)F" CJ4 SMILES "OpenEye OEToolkits" 2.0.6 "CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc4n3cccc4)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 CJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide" CJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[5-fluoranyl-2-[methyl-[3-(methylamino)propyl]amino]pyrimidin-4-yl]-~{N}-(imidazo[1,2-a]pyridin-3-ylmethyl)azetidine-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 CJ4 "Create component" 2017-09-22 RCSB CJ4 "Initial release" 2018-09-26 RCSB #