data_LXX
# 
_chem_comp.id                                    LXX 
_chem_comp.name                                  "6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H13 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        323.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LXX 
_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        3L54 
_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 
LXX C1  C1  C 0 1 Y N N 27.200 13.533 19.052 -5.693 0.709  -0.061 C1  LXX 1  
LXX N2  N2  N 0 1 Y N N 28.553 13.340 19.089 -6.376 -0.401 -0.069 N2  LXX 2  
LXX N3  N3  N 0 1 Y N N 29.036 12.993 20.295 -5.509 -1.498 -0.062 N3  LXX 3  
LXX C4  C4  C 0 1 Y N N 27.949 12.963 21.073 -4.215 -1.052 -0.048 C4  LXX 4  
LXX N5  N5  N 0 1 Y N N 27.869 12.671 22.376 -3.039 -1.668 -0.036 N5  LXX 5  
LXX C6  C6  C 0 1 Y N N 26.596 12.750 22.788 -1.908 -1.001 -0.024 C6  LXX 6  
LXX C7  C7  C 0 1 Y N N 25.447 13.070 22.086 -1.887 0.397  -0.021 C7  LXX 7  
LXX C8  C8  C 0 1 Y N N 25.489 13.374 20.741 -3.091 1.096  -0.033 C8  LXX 8  
LXX C9  C9  C 0 1 Y N N 26.797 13.294 20.341 -4.277 0.357  -0.047 C9  LXX 9  
LXX C10 C10 C 0 1 Y N N 24.167 13.054 22.732 -0.596 1.128  -0.006 C10 LXX 10 
LXX C11 C11 C 0 1 Y N N 23.810 11.971 23.492 -0.588 2.531  -0.004 C11 LXX 11 
LXX C12 C12 C 0 1 Y N N 22.564 11.909 24.061 0.581  3.223  0.010  C12 LXX 12 
LXX C13 C13 C 0 1 Y N N 21.644 12.917 23.900 1.807  2.534  0.023  C13 LXX 13 
LXX N14 N14 N 0 1 Y N N 20.447 12.803 24.479 2.966  3.201  0.037  N14 LXX 14 
LXX C15 C15 C 0 1 Y N N 19.603 13.814 24.292 4.121  2.580  0.049  C15 LXX 15 
LXX C16 C16 C 0 1 Y N N 19.891 14.935 23.557 4.210  1.193  0.048  C16 LXX 16 
LXX C17 C17 C 0 1 Y N N 21.126 15.046 22.965 3.049  0.431  0.034  C17 LXX 17 
LXX C18 C18 C 0 1 Y N N 21.430 16.238 22.214 3.105  -1.049 0.032  C18 LXX 18 
LXX C19 C19 C 0 1 Y N N 20.580 16.701 21.238 3.914  -1.736 -0.879 C19 LXX 19 
LXX C20 C20 C 0 1 Y N N 20.906 17.861 20.574 3.936  -3.116 -0.845 C20 LXX 20 
LXX N21 N21 N 0 1 Y N N 21.994 18.600 20.802 3.209  -3.784 0.030  N21 LXX 21 
LXX C22 C22 C 0 1 Y N N 22.797 18.125 21.756 2.434  -3.174 0.906  C22 LXX 22 
LXX C23 C23 C 0 1 Y N N 22.564 16.975 22.472 2.356  -1.797 0.946  C23 LXX 23 
LXX C24 C24 C 0 1 Y N N 22.019 14.013 23.149 1.808  1.117  0.021  C24 LXX 24 
LXX C25 C25 C 0 1 Y N N 23.263 14.074 22.566 0.594  0.421  0.012  C25 LXX 25 
LXX H1  H1  H 0 1 N N N 26.590 13.809 18.205 -6.102 1.708  -0.068 H1  LXX 26 
LXX HN3 HN3 H 0 1 N N N 29.984 12.802 20.550 -5.782 -2.429 -0.065 HN3 LXX 27 
LXX H6  H6  H 0 1 N N N 26.443 12.529 23.834 -0.975 -1.544 -0.015 H6  LXX 28 
LXX H8  H8  H 0 1 N N N 24.645 13.629 20.117 -3.108 2.176  -0.031 H8  LXX 29 
LXX H11 H11 H 0 1 N N N 24.512 11.164 23.643 -1.525 3.069  -0.014 H11 LXX 30 
LXX H12 H12 H 0 1 N N N 22.298 11.045 24.652 0.568  4.303  0.012  H12 LXX 31 
LXX H15 H15 H 0 1 N N N 18.627 13.747 24.749 5.030  3.164  0.060  H15 LXX 32 
LXX H16 H16 H 0 1 N N N 19.157 15.720 23.445 5.176  0.710  0.058  H16 LXX 33 
LXX H19 H19 H 0 1 N N N 19.674 16.165 20.997 4.511  -1.196 -1.599 H19 LXX 34 
LXX H20 H20 H 0 1 N N N 20.227 18.201 19.806 4.557  -3.656 -1.545 H20 LXX 35 
LXX H22 H22 H 0 1 N N N 23.693 18.684 21.982 1.856  -3.761 1.604  H22 LXX 36 
LXX H23 H23 H 0 1 N N N 23.263 16.653 23.229 1.722  -1.305 1.669  H23 LXX 37 
LXX H25 H25 H 0 1 N N N 23.532 14.934 21.971 0.586  -0.659 0.014  H25 LXX 38 
# 
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 
LXX C1  N2  DOUB Y N 1  
LXX C1  C9  SING Y N 2  
LXX N2  N3  SING Y N 3  
LXX N3  C4  SING Y N 4  
LXX C4  N5  DOUB Y N 5  
LXX C4  C9  SING Y N 6  
LXX N5  C6  SING Y N 7  
LXX C6  C7  DOUB Y N 8  
LXX C7  C8  SING Y N 9  
LXX C7  C10 SING Y N 10 
LXX C8  C9  DOUB Y N 11 
LXX C10 C11 DOUB Y N 12 
LXX C10 C25 SING Y N 13 
LXX C11 C12 SING Y N 14 
LXX C12 C13 DOUB Y N 15 
LXX C13 N14 SING Y N 16 
LXX C13 C24 SING Y N 17 
LXX N14 C15 DOUB Y N 18 
LXX C15 C16 SING Y N 19 
LXX C16 C17 DOUB Y N 20 
LXX C17 C18 SING Y N 21 
LXX C17 C24 SING Y N 22 
LXX C18 C19 DOUB Y N 23 
LXX C18 C23 SING Y N 24 
LXX C19 C20 SING Y N 25 
LXX C20 N21 DOUB Y N 26 
LXX N21 C22 SING Y N 27 
LXX C22 C23 DOUB Y N 28 
LXX C24 C25 DOUB Y N 29 
LXX C1  H1  SING N N 30 
LXX N3  HN3 SING N N 31 
LXX C6  H6  SING N N 32 
LXX C8  H8  SING N N 33 
LXX C11 H11 SING N N 34 
LXX C12 H12 SING N N 35 
LXX C15 H15 SING N N 36 
LXX C16 H16 SING N N 37 
LXX C19 H19 SING N N 38 
LXX C20 H20 SING N N 39 
LXX C22 H22 SING N N 40 
LXX C23 H23 SING N N 41 
LXX C25 H25 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 
LXX SMILES_CANONICAL CACTVS               3.352 "[nH]1ncc2cc(cnc12)c3ccc4nccc(c5ccncc5)c4c3"                                                                             
LXX SMILES           CACTVS               3.352 "[nH]1ncc2cc(cnc12)c3ccc4nccc(c5ccncc5)c4c3"                                                                             
LXX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1c3cc4cn[nH]c4nc3)c(ccn2)c5ccncc5"                                                                             
LXX SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1c3cc4cn[nH]c4nc3)c(ccn2)c5ccncc5"                                                                             
LXX InChI            InChI                1.03  "InChI=1S/C20H13N5/c1-2-19-18(17(5-8-22-19)13-3-6-21-7-4-13)10-14(1)15-9-16-12-24-25-20(16)23-11-15/h1-12H,(H,23,24,25)" 
LXX InChIKey         InChI                1.03  PYHJWHYHRSDRDJ-UHFFFAOYSA-N                                                                                              
# 
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 
LXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-yl-quinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LXX "Create component"     2010-01-08 RCSB 
LXX "Modify aromatic_flag" 2011-06-04 RCSB 
LXX "Modify descriptor"    2011-06-04 RCSB 
# 
