data_JX4 # _chem_comp.id JX4 _chem_comp.name "6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-05 _chem_comp.pdbx_modified_date 2019-10-11 _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 389.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JX4 _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 6MOM _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 JX4 C10 C1 C 0 1 Y N N 26.916 10.115 -9.291 -1.867 -0.142 -0.121 C10 JX4 1 JX4 C13 C2 C 0 1 Y N N 25.057 11.550 -6.406 -3.989 2.110 0.749 C13 JX4 2 JX4 C15 C3 C 0 1 N N N 23.957 13.631 -5.396 -5.141 4.328 0.946 C15 JX4 3 JX4 C17 C4 C 0 1 Y N N 25.111 12.349 -8.463 -4.923 1.400 -1.156 C17 JX4 4 JX4 C20 C5 C 0 1 Y N N 30.328 10.778 -13.571 1.956 1.738 -0.735 C20 JX4 5 JX4 C21 C6 C 0 1 Y N N 29.930 12.068 -13.295 3.273 1.327 -0.604 C21 JX4 6 JX4 C22 C7 C 0 1 Y N N 29.031 12.252 -12.246 3.547 -0.005 -0.310 C22 JX4 7 JX4 C24 C8 C 0 1 N N R 27.836 13.834 -10.726 5.959 0.539 -0.349 C24 JX4 8 JX4 C26 C9 C 0 1 N N N 28.268 16.090 -9.805 8.340 0.591 0.091 C26 JX4 9 JX4 C28 C10 C 0 1 N N N 28.743 13.761 -9.487 6.253 1.256 0.982 C28 JX4 10 JX4 C01 C11 C 0 1 N N N 24.909 7.335 -5.884 -5.824 -2.764 0.429 C01 JX4 11 JX4 C03 C12 C 0 1 Y N N 25.883 8.663 -7.680 -3.881 -1.426 0.154 C03 JX4 12 JX4 C04 C13 C 0 1 Y N N 26.490 7.597 -8.235 -3.142 -2.570 0.244 C04 JX4 13 JX4 C05 C14 C 0 1 Y N N 27.338 7.755 -9.364 -1.741 -2.500 0.139 C05 JX4 14 JX4 C07 C15 C 0 1 Y N N 28.681 7.557 -11.035 0.398 -2.874 0.051 C07 JX4 15 JX4 C08 C16 C 0 1 Y N N 28.390 8.894 -10.980 0.228 -1.525 -0.091 C08 JX4 16 JX4 C11 C17 C 0 1 Y N N 26.092 9.995 -8.221 -3.223 -0.184 -0.033 C11 JX4 17 JX4 C12 C18 C 0 1 Y N N 25.456 11.208 -7.678 -4.013 1.069 -0.133 C12 JX4 18 JX4 C18 C19 C 0 1 Y N N 28.931 9.955 -11.834 1.290 -0.520 -0.273 C18 JX4 19 JX4 C19 C20 C 0 1 Y N N 29.838 9.703 -12.841 0.950 0.802 -0.567 C19 JX4 20 JX4 C25 C21 C 0 1 N N N 27.302 15.302 -10.731 7.271 -0.195 -0.710 C25 JX4 21 JX4 N06 N1 N 0 1 Y N N 28.023 6.859 -10.052 -0.799 -3.437 0.190 N06 JX4 22 JX4 N09 N2 N 0 1 Y N N 27.529 9.028 -9.873 -1.131 -1.287 -0.036 N09 JX4 23 JX4 N14 N3 N 0 1 Y N N 24.523 12.799 -6.459 -4.851 3.046 0.299 N14 JX4 24 JX4 N16 N4 N 0 1 Y N N 24.548 13.296 -7.744 -5.420 2.580 -0.892 N16 JX4 25 JX4 N23 N5 N 0 1 N N N 28.575 13.493 -11.909 4.867 -0.422 -0.178 N23 JX4 26 JX4 N27 N6 N 0 1 N N N 29.326 15.108 -9.506 7.642 0.916 1.361 N27 JX4 27 JX4 N29 N7 N 0 1 Y N N 28.551 11.212 -11.550 2.566 -0.879 -0.155 N29 JX4 28 JX4 O02 O1 O 0 1 N N N 25.064 8.580 -6.593 -5.234 -1.476 0.242 O02 JX4 29 JX4 H1 H1 H 0 1 N N N 27.098 11.097 -9.701 -1.368 0.805 -0.263 H1 JX4 30 JX4 H2 H2 H 0 1 N N N 25.151 10.935 -5.523 -3.392 2.171 1.646 H2 JX4 31 JX4 H3 H3 H 0 1 N N N 23.618 14.588 -5.820 -4.455 5.087 0.572 H3 JX4 32 JX4 H4 H4 H 0 1 N N N 23.104 13.110 -4.938 -6.167 4.623 0.724 H4 JX4 33 JX4 H5 H5 H 0 1 N N N 24.724 13.821 -4.631 -5.018 4.227 2.024 H5 JX4 34 JX4 H6 H6 H 0 1 N N N 25.291 12.426 -9.525 -5.168 0.785 -2.009 H6 JX4 35 JX4 H7 H7 H 0 1 N N N 31.033 10.600 -14.369 1.719 2.767 -0.958 H7 JX4 36 JX4 H8 H8 H 0 1 N N N 30.300 12.904 -13.869 4.080 2.035 -0.730 H8 JX4 37 JX4 H9 H9 H 0 1 N N N 26.986 13.148 -10.591 5.707 1.265 -1.122 H9 JX4 38 JX4 H10 H10 H 0 1 N N N 28.681 16.969 -10.322 9.214 -0.032 0.281 H10 JX4 39 JX4 H11 H11 H 0 1 N N N 27.758 16.412 -8.885 8.625 1.502 -0.435 H11 JX4 40 JX4 H12 H12 H 0 1 N N N 28.164 13.582 -8.569 6.156 2.334 0.853 H12 JX4 41 JX4 H13 H13 H 0 1 N N N 29.513 12.983 -9.592 5.561 0.911 1.750 H13 JX4 42 JX4 H14 H14 H 0 1 N N N 24.212 7.475 -5.045 -5.561 -3.410 -0.408 H14 JX4 43 JX4 H15 H15 H 0 1 N N N 24.511 6.571 -6.568 -5.454 -3.201 1.356 H15 JX4 44 JX4 H16 H16 H 0 1 N N N 25.886 7.009 -5.498 -6.908 -2.662 0.483 H16 JX4 45 JX4 H17 H17 H 0 1 N N N 26.331 6.613 -7.818 -3.630 -3.523 0.387 H17 JX4 46 JX4 H18 H18 H 0 1 N N N 29.344 7.108 -11.760 1.344 -3.394 0.052 H18 JX4 47 JX4 H19 H19 H 0 1 N N N 30.159 8.695 -13.057 -0.086 1.091 -0.662 H19 JX4 48 JX4 H20 H20 H 0 1 N N N 27.321 15.716 -11.750 7.233 -1.235 -0.385 H20 JX4 49 JX4 H21 H21 H 0 1 N N N 26.275 15.340 -10.339 7.467 -0.131 -1.780 H21 JX4 50 JX4 H22 H22 H 0 1 N N N 29.390 14.072 -11.884 5.064 -1.349 0.027 H22 JX4 51 JX4 H23 H23 H 0 1 N N N 30.035 15.156 -10.210 7.662 0.132 1.996 H23 JX4 52 # # 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 JX4 C20 C21 DOUB Y N 1 JX4 C20 C19 SING Y N 2 JX4 C21 C22 SING Y N 3 JX4 C19 C18 DOUB Y N 4 JX4 C22 N23 SING N N 5 JX4 C22 N29 DOUB Y N 6 JX4 N23 C24 SING N N 7 JX4 C18 N29 SING Y N 8 JX4 C18 C08 SING N N 9 JX4 C07 C08 DOUB Y N 10 JX4 C07 N06 SING Y N 11 JX4 C08 N09 SING Y N 12 JX4 C25 C24 SING N N 13 JX4 C25 C26 SING N N 14 JX4 C24 C28 SING N N 15 JX4 N06 C05 DOUB Y N 16 JX4 N09 C05 SING Y N 17 JX4 N09 C10 SING Y N 18 JX4 C26 N27 SING N N 19 JX4 N27 C28 SING N N 20 JX4 C05 C04 SING Y N 21 JX4 C10 C11 DOUB Y N 22 JX4 C17 N16 DOUB Y N 23 JX4 C17 C12 SING Y N 24 JX4 C04 C03 DOUB Y N 25 JX4 C11 C03 SING Y N 26 JX4 C11 C12 SING N N 27 JX4 N16 N14 SING Y N 28 JX4 C03 O02 SING N N 29 JX4 C12 C13 DOUB Y N 30 JX4 O02 C01 SING N N 31 JX4 N14 C13 SING Y N 32 JX4 N14 C15 SING N N 33 JX4 C10 H1 SING N N 34 JX4 C13 H2 SING N N 35 JX4 C15 H3 SING N N 36 JX4 C15 H4 SING N N 37 JX4 C15 H5 SING N N 38 JX4 C17 H6 SING N N 39 JX4 C20 H7 SING N N 40 JX4 C21 H8 SING N N 41 JX4 C24 H9 SING N N 42 JX4 C26 H10 SING N N 43 JX4 C26 H11 SING N N 44 JX4 C28 H12 SING N N 45 JX4 C28 H13 SING N N 46 JX4 C01 H14 SING N N 47 JX4 C01 H15 SING N N 48 JX4 C01 H16 SING N N 49 JX4 C04 H17 SING N N 50 JX4 C07 H18 SING N N 51 JX4 C19 H19 SING N N 52 JX4 C25 H20 SING N N 53 JX4 C25 H21 SING N N 54 JX4 N23 H22 SING N N 55 JX4 N27 H23 SING N N 56 # # 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 JX4 SMILES ACDLabs 12.01 "c1c(c(OC)cc2ncc(n12)c3nc(ccc3)NC4CNCC4)c5cn(C)nc5" JX4 InChI InChI 1.03 "InChI=1S/C21H23N7O/c1-27-12-14(9-24-27)16-13-28-18(11-23-21(28)8-19(16)29-2)17-4-3-5-20(26-17)25-15-6-7-22-10-15/h3-5,8-9,11-13,15,22H,6-7,10H2,1-2H3,(H,25,26)/t15-/m1/s1" JX4 InChIKey InChI 1.03 IALDYVNFZAPNJV-OAHLLOKOSA-N JX4 SMILES_CANONICAL CACTVS 3.385 "COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[C@@H]5CCNC5)n4" JX4 SMILES CACTVS 3.385 "COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[CH]5CCNC5)n4" JX4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)N[C@@H]5CCNC5" JX4 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)NC5CCNC5" # # 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 JX4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine" JX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pyridin-2-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 JX4 "Create component" 2018-10-05 RCSB JX4 "Initial release" 2019-10-16 RCSB ##