data_JXP # _chem_comp.id JXP _chem_comp.name "7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-09 _chem_comp.pdbx_modified_date 2019-02-01 _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 369.780 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXP _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 5QJ3 _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 JXP C13 C1 C 0 1 Y N N 26.028 -3.091 22.409 -3.682 -0.284 0.005 C13 JXP 1 JXP C18 C2 C 0 1 Y N N 25.741 -3.324 21.062 -3.161 -1.576 0.002 C18 JXP 2 JXP C17 C3 C 0 1 Y N N 26.670 -2.999 20.104 -4.016 -2.663 -0.001 C17 JXP 3 JXP C16 C4 C 0 1 Y N N 27.899 -2.478 20.399 -5.387 -2.468 -0.001 C16 JXP 4 JXP C15 C5 C 0 1 Y N N 28.198 -2.248 21.733 -5.908 -1.186 0.002 C15 JXP 5 JXP C11 C6 C 0 1 Y N N 24.126 -2.957 25.680 -2.441 3.264 -0.003 C11 JXP 6 JXP C12 C7 C 0 1 Y N N 22.994 -3.676 25.355 -1.069 3.071 -0.003 C12 JXP 7 JXP F F1 F 0 1 N N N 26.333 -3.167 18.796 -3.513 -3.917 -0.005 F JXP 8 JXP O O1 O 0 1 N N N 20.593 -4.885 23.309 1.237 0.187 0.002 O JXP 9 JXP CL CL1 CL 0 0 N N N 21.733 -3.786 26.530 -0.003 4.441 -0.006 CL JXP 10 JXP C1 C8 C 0 1 Y N N 19.548 -7.044 23.744 3.546 0.788 0.002 C1 JXP 11 JXP N1 N1 N 0 1 Y N N 17.153 -7.194 23.821 5.213 -0.892 0.000 N1 JXP 12 JXP C2 C9 C 0 1 Y N N 18.375 -7.761 23.976 4.881 0.386 0.003 C2 JXP 13 JXP N2 N2 N 0 1 Y N N 17.794 -3.863 22.601 2.252 -2.715 0.008 N2 JXP 14 JXP C3 C10 C 0 1 Y N N 17.140 -5.931 23.360 4.287 -1.852 -0.004 C3 JXP 15 JXP N3 N3 N 0 1 Y N N 16.515 -3.876 22.631 3.126 -3.661 -0.010 N3 JXP 16 JXP C4 C11 C 0 1 Y N N 18.249 -5.145 23.065 2.924 -1.517 0.006 C4 JXP 17 JXP N4 N4 N 0 1 Y N N 16.031 -5.110 23.084 4.327 -3.199 -0.007 N4 JXP 18 JXP C5 C12 C 0 1 Y N N 19.508 -5.729 23.315 2.546 -0.170 0.003 C5 JXP 19 JXP N5 N5 N 0 1 N N N 18.401 -9.075 24.296 5.884 1.350 0.006 N5 JXP 20 JXP C6 C13 C 0 1 N N N 21.827 -5.365 23.868 0.947 1.586 -0.000 C6 JXP 21 JXP C7 C14 C 0 1 Y N N 22.828 -4.266 24.105 -0.547 1.789 -0.001 C7 JXP 22 JXP C8 C15 C 0 1 Y N N 23.809 -4.002 23.145 -1.390 0.697 0.002 C8 JXP 23 JXP C9 C16 C 0 1 Y N N 24.989 -3.314 23.452 -2.771 0.887 0.002 C9 JXP 24 JXP C10 C17 C 0 1 Y N N 25.129 -2.803 24.744 -3.293 2.179 0.005 C10 JXP 25 JXP C14 C18 C 0 1 Y N N 27.270 -2.536 22.726 -5.063 -0.095 0.005 C14 JXP 26 JXP H1 H1 H 0 1 N N N 24.794 -3.757 20.775 -2.092 -1.728 0.001 H1 JXP 27 JXP H2 H2 H 0 1 N N N 28.612 -2.253 19.620 -6.052 -3.319 -0.004 H2 JXP 28 JXP H3 H3 H 0 1 N N N 29.161 -1.841 22.003 -6.978 -1.040 0.002 H3 JXP 29 JXP H4 H4 H 0 1 N N N 24.227 -2.517 26.661 -2.844 4.266 -0.005 H4 JXP 30 JXP H5 H5 H 0 1 N N N 20.503 -7.523 23.902 3.294 1.839 0.004 H5 JXP 31 JXP H6 H6 H 0 1 N N N 18.371 -3.101 22.308 1.289 -2.828 0.009 H6 JXP 32 JXP H7 H7 H 0 1 N N N 17.465 -9.420 24.367 5.651 2.292 0.008 H7 JXP 33 JXP H8 H8 H 0 1 N N N 18.890 -9.581 23.586 6.816 1.081 0.007 H8 JXP 34 JXP H9 H9 H 0 1 N N N 21.610 -5.856 24.828 1.376 2.048 0.889 H9 JXP 35 JXP H10 H10 H 0 1 N N N 22.266 -6.096 23.174 1.376 2.045 -0.891 H10 JXP 36 JXP H11 H11 H 0 1 N N N 23.651 -4.340 22.132 -0.982 -0.302 -0.001 H11 JXP 37 JXP H12 H12 H 0 1 N N N 26.034 -2.280 25.015 -4.362 2.331 0.009 H12 JXP 38 JXP H13 H13 H 0 1 N N N 27.512 -2.328 23.758 -5.472 0.905 0.004 H13 JXP 39 # 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 JXP F C17 SING N N 1 JXP C17 C16 DOUB Y N 2 JXP C17 C18 SING Y N 3 JXP C16 C15 SING Y N 4 JXP C18 C13 DOUB Y N 5 JXP C15 C14 DOUB Y N 6 JXP C13 C14 SING Y N 7 JXP C13 C9 SING N N 8 JXP N2 N3 SING Y N 9 JXP N2 C4 SING Y N 10 JXP N3 N4 DOUB Y N 11 JXP C4 C5 DOUB Y N 12 JXP C4 C3 SING Y N 13 JXP N4 C3 SING Y N 14 JXP C8 C9 DOUB Y N 15 JXP C8 C7 SING Y N 16 JXP O C5 SING N N 17 JXP O C6 SING N N 18 JXP C5 C1 SING Y N 19 JXP C3 N1 DOUB Y N 20 JXP C9 C10 SING Y N 21 JXP C1 C2 DOUB Y N 22 JXP N1 C2 SING Y N 23 JXP C6 C7 SING N N 24 JXP C2 N5 SING N N 25 JXP C7 C12 DOUB Y N 26 JXP C10 C11 DOUB Y N 27 JXP C12 C11 SING Y N 28 JXP C12 CL SING N N 29 JXP C18 H1 SING N N 30 JXP C16 H2 SING N N 31 JXP C15 H3 SING N N 32 JXP C11 H4 SING N N 33 JXP C1 H5 SING N N 34 JXP N2 H6 SING N N 35 JXP N5 H7 SING N N 36 JXP N5 H8 SING N N 37 JXP C6 H9 SING N N 38 JXP C6 H10 SING N N 39 JXP C8 H11 SING N N 40 JXP C10 H12 SING N N 41 JXP C14 H13 SING N N 42 # 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 JXP SMILES ACDLabs 12.01 "c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4nnn3)N" JXP InChI InChI 1.03 "InChI=1S/C18H13ClFN5O/c19-14-5-4-11(10-2-1-3-13(20)7-10)6-12(14)9-26-15-8-16(21)22-18-17(15)23-25-24-18/h1-8H,9H2,(H3,21,22,23,24,25)" JXP InChIKey InChI 1.03 ZMHGTFZMJCIDLN-UHFFFAOYSA-N JXP SMILES_CANONICAL CACTVS 3.385 "Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1" JXP SMILES CACTVS 3.385 "Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1" JXP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2ccc(c(c2)COc3cc(nc4c3[nH]nn4)N)Cl" JXP SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2ccc(c(c2)COc3cc(nc4c3[nH]nn4)N)Cl" # 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 JXP "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine" JXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[2-chloranyl-5-(3-fluorophenyl)phenyl]methoxy]-1~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-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 JXP "Create component" 2018-10-09 RCSB JXP "Initial release" 2019-02-06 RCSB #