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 
# 
