data_1UH
# 
_chem_comp.id                                    1UH 
_chem_comp.name                                  "2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-07 
_chem_comp.pdbx_modified_date                    2013-06-14 
_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                        415.511 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1UH 
_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        4L3P 
_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 
1UH N19 N19 N 0 1 N N N -12.490 -46.671 -14.374 1.798  -4.213 -1.125 N19 1UH 1  
1UH C18 C18 C 0 1 Y N N -13.582 -47.054 -15.179 0.854  -3.292 -0.681 C18 1UH 2  
1UH C12 C12 C 0 1 Y N N -13.461 -48.085 -16.077 1.211  -1.951 -0.536 C12 1UH 3  
1UH O11 O11 O 0 1 Y N N -12.455 -48.750 -16.274 2.351  -1.258 -0.733 O11 1UH 4  
1UH N17 N17 N 0 1 Y N N -14.808 -46.417 -15.095 -0.376 -3.695 -0.405 N17 1UH 5  
1UH C16 C16 C 0 1 Y N N -15.882 -46.803 -15.892 -1.319 -2.871 0.020  C16 1UH 6  
1UH C15 C15 C 0 1 Y N N -15.769 -47.851 -16.815 -1.057 -1.520 0.200  C15 1UH 7  
1UH C13 C13 C 0 1 Y N N -14.515 -48.470 -16.869 0.236  -1.041 -0.092 C13 1UH 8  
1UH C14 C14 C 0 1 Y N N -13.934 -49.491 -17.571 0.896  0.258  -0.040 C14 1UH 9  
1UH C10 C10 C 0 1 Y N N -12.630 -49.607 -17.128 2.175  0.046  -0.443 C10 1UH 10 
1UH C3  C3  C 0 1 Y N N -11.559 -50.533 -17.575 3.217  1.087  -0.547 C3  1UH 11 
1UH C5  C5  C 0 1 Y N N -11.739 -51.367 -18.683 2.950  2.272  -1.221 C5  1UH 12 
1UH C6  C6  C 0 1 Y N N -10.716 -52.221 -19.109 3.927  3.249  -1.318 C6  1UH 13 
1UH C4  C4  C 0 1 Y N N -9.492  -52.246 -18.442 5.164  3.060  -0.754 C4  1UH 14 
1UH C1  C1  C 0 1 Y N N -10.321 -50.561 -16.929 4.482  0.881  0.044  C1  1UH 15 
1UH S9  S9  S 0 1 Y N N -9.802  -49.724 -15.647 5.109  -0.488 0.953  S9  1UH 16 
1UH C8  C8  C 0 1 Y N N -8.338  -50.357 -15.563 6.665  0.288  1.177  C8  1UH 17 
1UH C7  C7  C 0 1 Y N N -8.171  -51.288 -16.561 6.695  1.477  0.610  C7  1UH 18 
1UH C2  C2  C 0 1 Y N N -9.307  -51.412 -17.352 5.465  1.866  -0.062 C2  1UH 19 
1UH C20 C20 C 0 1 Y N N -16.962 -48.207 -17.647 -2.118 -0.599 0.677  C20 1UH 20 
1UH C24 C24 C 0 1 Y N N -18.244 -47.757 -17.455 -3.379 -0.488 0.167  C24 1UH 21 
1UH N23 N23 N 0 1 Y N N -19.024 -48.286 -18.403 -4.025 0.459  0.880  N23 1UH 22 
1UH N22 N22 N 0 1 Y N N -18.355 -49.023 -19.176 -3.147 0.947  1.855  N22 1UH 23 
1UH C21 C21 C 0 1 Y N N -17.070 -49.013 -18.760 -2.008 0.316  1.743  C21 1UH 24 
1UH C25 C25 C 0 1 N N N -20.471 -48.011 -18.485 -5.406 0.899  0.669  C25 1UH 25 
1UH C30 C30 C 0 1 N N N -20.696 -46.622 -19.110 -5.439 1.975  -0.420 C30 1UH 26 
1UH C29 C29 C 0 1 N N N -22.184 -46.249 -19.112 -6.891 2.387  -0.678 C29 1UH 27 
1UH N28 N28 N 0 1 N N N -22.991 -47.308 -19.743 -7.667 1.214  -1.100 N28 1UH 28 
1UH C27 C27 C 0 1 N N N -22.739 -48.692 -19.280 -7.688 0.187  -0.051 C27 1UH 29 
1UH C26 C26 C 0 1 N N N -21.245 -49.051 -19.294 -6.261 -0.292 0.228  C26 1UH 30 
1UH H1  H1  H 0 1 N N N -12.761 -45.911 -13.783 1.553  -5.145 -1.230 H1  1UH 31 
1UH H2  H2  H 0 1 N N N -12.203 -47.446 -13.811 2.699  -3.921 -1.332 H2  1UH 32 
1UH H3  H3  H 0 1 N N N -16.824 -46.283 -15.797 -2.306 -3.254 0.229  H3  1UH 33 
1UH H4  H4  H 0 1 N N N -14.407 -50.095 -18.331 0.456  1.198  0.258  H4  1UH 34 
1UH H5  H5  H 0 1 N N N -12.678 -51.352 -19.216 1.981  2.432  -1.669 H5  1UH 35 
1UH H6  H6  H 0 1 N N N -10.876 -52.866 -19.961 3.714  4.168  -1.844 H6  1UH 36 
1UH H7  H7  H 0 1 N N N -8.701  -52.905 -18.770 5.914  3.832  -0.839 H7  1UH 37 
1UH H8  H8  H 0 1 N N N -7.590  -50.093 -14.830 7.493  -0.153 1.712  H8  1UH 38 
1UH H9  H9  H 0 1 N N N -7.265  -51.856 -16.712 7.568  2.113  0.638  H9  1UH 39 
1UH H10 H10 H 0 1 N N N -18.568 -47.089 -16.671 -3.786 -1.054 -0.657 H10 1UH 40 
1UH H11 H11 H 0 1 N N N -16.257 -49.551 -19.225 -1.133 0.473  2.356  H11 1UH 41 
1UH H12 H12 H 0 1 N N N -20.885 -47.995 -17.466 -5.803 1.309  1.598  H12 1UH 42 
1UH H13 H13 H 0 1 N N N -20.327 -46.631 -20.146 -4.867 2.843  -0.092 H13 1UH 43 
1UH H14 H14 H 0 1 N N N -20.139 -45.872 -18.529 -5.005 1.578  -1.337 H14 1UH 44 
1UH H15 H15 H 0 1 N N N -22.319 -45.312 -19.671 -7.320 2.797  0.236  H15 1UH 45 
1UH H16 H16 H 0 1 N N N -22.522 -46.109 -18.074 -6.919 3.143  -1.463 H16 1UH 46 
1UH H17 H17 H 0 1 N N N -22.815 -47.279 -20.727 -7.312 0.839  -1.966 H17 1UH 47 
1UH H19 H19 H 0 1 N N N -23.118 -48.795 -18.252 -8.113 0.607  0.861  H19 1UH 48 
1UH H20 H20 H 0 1 N N N -23.276 -49.389 -19.940 -8.296 -0.656 -0.380 H20 1UH 49 
1UH H21 H21 H 0 1 N N N -21.101 -50.046 -18.847 -5.839 -0.725 -0.679 H21 1UH 50 
1UH H22 H22 H 0 1 N N N -20.878 -49.058 -20.331 -6.277 -1.043 1.018  H22 1UH 51 
# 
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 
1UH N28 C27 SING N N 1  
1UH N28 C29 SING N N 2  
1UH C26 C27 SING N N 3  
1UH C26 C25 SING N N 4  
1UH N22 C21 DOUB Y N 5  
1UH N22 N23 SING Y N 6  
1UH C29 C30 SING N N 7  
1UH C30 C25 SING N N 8  
1UH C6  C5  DOUB Y N 9  
1UH C6  C4  SING Y N 10 
1UH C21 C20 SING Y N 11 
1UH C5  C3  SING Y N 12 
1UH C25 N23 SING N N 13 
1UH C4  C2  DOUB Y N 14 
1UH N23 C24 SING Y N 15 
1UH C20 C24 DOUB Y N 16 
1UH C20 C15 SING N N 17 
1UH C3  C10 SING N N 18 
1UH C3  C1  DOUB Y N 19 
1UH C14 C10 DOUB Y N 20 
1UH C14 C13 SING Y N 21 
1UH C2  C1  SING Y N 22 
1UH C2  C7  SING Y N 23 
1UH C10 O11 SING Y N 24 
1UH C1  S9  SING Y N 25 
1UH C13 C15 DOUB Y N 26 
1UH C13 C12 SING Y N 27 
1UH C15 C16 SING Y N 28 
1UH C7  C8  DOUB Y N 29 
1UH O11 C12 SING Y N 30 
1UH C12 C18 DOUB Y N 31 
1UH C16 N17 DOUB Y N 32 
1UH S9  C8  SING Y N 33 
1UH C18 N17 SING Y N 34 
1UH C18 N19 SING N N 35 
1UH N19 H1  SING N N 36 
1UH N19 H2  SING N N 37 
1UH C16 H3  SING N N 38 
1UH C14 H4  SING N N 39 
1UH C5  H5  SING N N 40 
1UH C6  H6  SING N N 41 
1UH C4  H7  SING N N 42 
1UH C8  H8  SING N N 43 
1UH C7  H9  SING N N 44 
1UH C24 H10 SING N N 45 
1UH C21 H11 SING N N 46 
1UH C25 H12 SING N N 47 
1UH C30 H13 SING N N 48 
1UH C30 H14 SING N N 49 
1UH C29 H15 SING N N 50 
1UH C29 H16 SING N N 51 
1UH N28 H17 SING N N 52 
1UH C27 H19 SING N N 53 
1UH C27 H20 SING N N 54 
1UH C26 H21 SING N N 55 
1UH C26 H22 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 
1UH SMILES           ACDLabs              12.01 "n1n(cc(c1)c3c2cc(oc2c(nc3)N)c5cccc4c5scc4)C6CCNCC6"                                                                                                              
1UH InChI            InChI                1.03  "InChI=1S/C23H21N5OS/c24-23-21-18(10-20(29-21)17-3-1-2-14-6-9-30-22(14)17)19(12-26-23)15-11-27-28(13-15)16-4-7-25-8-5-16/h1-3,6,9-13,16,25H,4-5,7-8H2,(H2,24,26)" 
1UH InChIKey         InChI                1.03  HYMAZAOGZLVDSM-UHFFFAOYSA-N                                                                                                                                       
1UH SMILES_CANONICAL CACTVS               3.370 "Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56"                                                                                                                
1UH SMILES           CACTVS               3.370 "Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56"                                                                                                                
1UH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6"                                                                                                              
1UH SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2ccsc2c(c1)c3cc4c(cnc(c4o3)N)c5cnn(c5)C6CCNCC6"                                                                                                              
# 
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 
1UH "SYSTEMATIC NAME" ACDLabs              12.01 "2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine" 
1UH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1-benzothiophen-7-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)furo[2,3-c]pyridin-7-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 
1UH "Create component" 2013-06-07 RCSB 
1UH "Initial release"  2013-06-19 RCSB 
# 
