data_1AO
# 
_chem_comp.id                                    1AO 
_chem_comp.name                                  "2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-16 
_chem_comp.pdbx_modified_date                    2013-03-01 
_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                        404.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AO 
_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        4HYI 
_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 
1AO C01 C01 C 0 1 Y N N 10.890 -5.455 14.434 5.954  1.474  0.683  C01 1AM 1  
1AO C02 C02 C 0 1 Y N N 10.197 -4.487 13.704 5.094  2.547  0.825  C02 1AM 2  
1AO C03 C03 C 0 1 Y N N 10.936 -3.569 12.966 3.732  2.374  0.659  C03 1AM 3  
1AO C04 C04 C 0 1 Y N N 12.346 -3.631 12.963 3.225  1.122  0.348  C04 1AM 4  
1AO C05 C05 C 0 1 Y N N 13.062 -4.606 13.688 4.093  0.039  0.205  C05 1AM 5  
1AO C06 C06 C 0 1 Y N N 12.282 -5.537 14.444 5.457  0.221  0.373  C06 1AM 6  
1AO N07 N07 N 0 1 N N N 14.465 -4.587 13.704 3.588  -1.228 -0.109 N07 1AM 7  
1AO C08 C08 C 0 1 N N N 15.155 -5.840 13.934 3.924  -2.203 0.938  C08 1AM 8  
1AO C09 C09 C 0 1 N N N 16.675 -5.707 13.902 3.288  -3.553 0.598  C09 1AM 9  
1AO N10 N10 N 0 1 N N N 17.173 -4.608 14.799 3.774  -4.004 -0.713 N10 1AM 10 
1AO C11 C11 C 0 1 N N N 16.434 -3.382 14.565 3.438  -3.029 -1.760 C11 1AM 11 
1AO C12 C12 C 0 1 N N N 14.937 -3.490 14.659 4.075  -1.679 -1.420 C12 1AM 12 
1AO N13 N13 N 0 1 N N N 13.132 -2.780 12.177 1.846  0.944  0.180  N13 1AM 13 
1AO C14 C14 C 0 1 N N N 12.790 -1.566 11.646 1.071  1.987  -0.178 C14 1AM 14 
1AO O15 O15 O 0 1 N N N 11.754 -0.936 11.814 1.580  3.057  -0.453 O15 1AM 15 
1AO C16 C16 C 0 1 Y N N 13.875 -1.016 10.787 -0.392 1.831  -0.236 C16 1AM 16 
1AO N17 N17 N 0 1 Y N N 15.108 -1.619 10.615 -1.003 0.680  0.056  N17 1AM 17 
1AO C18 C18 C 0 1 Y N N 15.853 -0.892 9.801  -2.295 0.691  -0.039 C18 1AM 18 
1AO S19 S19 S 0 1 Y N N 15.150 0.556  9.266  -2.833 2.289  -0.542 S19 1AM 19 
1AO C20 C20 C 0 1 Y N N 13.724 0.162  10.116 -1.216 2.842  -0.583 C20 1AM 20 
1AO N21 N21 N 0 1 Y N N 17.141 -1.166 9.500  -3.128 -0.394 0.217  N21 1AM 21 
1AO N22 N22 N 0 1 Y N N 17.876 -0.224 8.774  -2.705 -1.664 0.623  N22 1AM 22 
1AO C23 C23 C 0 1 Y N N 19.103 -0.658 8.770  -3.733 -2.449 0.776  C23 1AM 23 
1AO C24 C24 C 0 1 Y N N 19.239 -1.868 9.496  -4.934 -1.682 0.460  C24 1AM 24 
1AO C25 C25 C 0 1 Y N N 20.252 -2.744 9.789  -6.301 -1.980 0.445  C25 1AM 25 
1AO C26 C26 C 0 1 Y N N 20.043 -3.897 10.569 -7.201 -1.016 0.095  C26 1AM 26 
1AO C27 C27 C 0 1 Y N N 18.740 -4.168 11.045 -6.774 0.260  -0.249 C27 1AM 27 
1AO C28 C28 C 0 1 Y N N 17.676 -3.304 10.767 -5.434 0.577  -0.242 C28 1AM 28 
1AO C29 C29 C 0 1 Y N N 17.963 -2.169 9.973  -4.498 -0.387 0.118  C29 1AM 29 
1AO H1  H1  H 0 1 N N N 10.325 -6.169 15.014 7.017  1.615  0.809  H1  1AM 30 
1AO H2  H2  H 0 1 N N N 9.118  -4.452 13.712 5.487  3.524  1.066  H2  1AM 31 
1AO H3  H3  H 0 1 N N N 10.429 -2.806 12.393 3.063  3.215  0.771  H3  1AM 32 
1AO H4  H4  H 0 1 N N N 12.772 -6.305 15.024 6.132  -0.614 0.259  H4  1AM 33 
1AO H5  H5  H 0 1 N N N 14.859 -6.226 14.921 5.006  -2.315 0.997  H5  1AM 34 
1AO H6  H6  H 0 1 N N N 14.851 -6.554 13.155 3.542  -1.852 1.897  H6  1AM 35 
1AO H7  H7  H 0 1 N N N 17.120 -6.659 14.229 3.559  -4.285 1.359  H7  1AM 36 
1AO H8  H8  H 0 1 N N N 16.989 -5.491 12.870 2.203  -3.446 0.566  H8  1AM 37 
1AO H9  H9  H 0 1 N N N 17.057 -4.885 15.753 4.767  -4.181 -0.689 H9  1AM 38 
1AO H11 H11 H 0 1 N N N 16.684 -3.026 13.555 3.820  -3.379 -2.719 H11 1AM 39 
1AO H12 H12 H 0 1 N N N 16.766 -2.641 15.308 2.356  -2.917 -1.819 H12 1AM 40 
1AO H13 H13 H 0 1 N N N 14.478 -2.531 14.377 3.803  -0.947 -2.180 H13 1AM 41 
1AO H14 H14 H 0 1 N N N 14.648 -3.746 15.689 5.159  -1.786 -1.388 H14 1AM 42 
1AO H15 H15 H 0 1 N N N 14.059 -3.099 11.979 1.448  0.071  0.322  H15 1AM 43 
1AO H16 H16 H 0 1 N N N 12.826 0.762  10.122 -0.903 3.841  -0.849 H16 1AM 44 
1AO H17 H17 H 0 1 N N N 19.920 -0.156 8.273  -3.702 -3.485 1.083  H17 1AM 45 
1AO H18 H18 H 0 1 N N N 21.243 -2.543 9.409  -6.642 -2.970 0.711  H18 1AM 46 
1AO H19 H19 H 0 1 N N N 20.862 -4.562 10.799 -8.256 -1.248 0.083  H19 1AM 47 
1AO H20 H20 H 0 1 N N N 18.563 -5.057 11.633 -7.500 1.011  -0.524 H20 1AM 48 
1AO H21 H21 H 0 1 N N N 16.681 -3.495 11.141 -5.111 1.572  -0.510 H21 1AM 49 
# 
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 
1AO C23 N22 DOUB Y N 1  
1AO C23 C24 SING Y N 2  
1AO N22 N21 SING Y N 3  
1AO S19 C18 SING Y N 4  
1AO S19 C20 SING Y N 5  
1AO C24 C25 DOUB Y N 6  
1AO C24 C29 SING Y N 7  
1AO N21 C18 SING N N 8  
1AO N21 C29 SING Y N 9  
1AO C25 C26 SING Y N 10 
1AO C18 N17 DOUB Y N 11 
1AO C29 C28 DOUB Y N 12 
1AO C20 C16 DOUB Y N 13 
1AO C26 C27 DOUB Y N 14 
1AO N17 C16 SING Y N 15 
1AO C28 C27 SING Y N 16 
1AO C16 C14 SING N N 17 
1AO C14 O15 DOUB N N 18 
1AO C14 N13 SING N N 19 
1AO N13 C04 SING N N 20 
1AO C04 C03 DOUB Y N 21 
1AO C04 C05 SING Y N 22 
1AO C03 C02 SING Y N 23 
1AO C05 N07 SING N N 24 
1AO C05 C06 DOUB Y N 25 
1AO N07 C08 SING N N 26 
1AO N07 C12 SING N N 27 
1AO C02 C01 DOUB Y N 28 
1AO C09 C08 SING N N 29 
1AO C09 N10 SING N N 30 
1AO C01 C06 SING Y N 31 
1AO C11 C12 SING N N 32 
1AO C11 N10 SING N N 33 
1AO C01 H1  SING N N 34 
1AO C02 H2  SING N N 35 
1AO C03 H3  SING N N 36 
1AO C06 H4  SING N N 37 
1AO C08 H5  SING N N 38 
1AO C08 H6  SING N N 39 
1AO C09 H7  SING N N 40 
1AO C09 H8  SING N N 41 
1AO N10 H9  SING N N 42 
1AO C11 H11 SING N N 43 
1AO C11 H12 SING N N 44 
1AO C12 H13 SING N N 45 
1AO C12 H14 SING N N 46 
1AO N13 H15 SING N N 47 
1AO C20 H16 SING N N 48 
1AO C23 H17 SING N N 49 
1AO C25 H18 SING N N 50 
1AO C26 H19 SING N N 51 
1AO C27 H20 SING N N 52 
1AO C28 H21 SING N N 53 
# 
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 
1AO SMILES           ACDLabs              12.01 "O=C(c1nc(sc1)n3ncc2ccccc23)Nc5ccccc5N4CCNCC4"                                                                                                      
1AO InChI            InChI                1.03  "InChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)" 
1AO InChIKey         InChI                1.03  WQIZBWOPEUALCL-UHFFFAOYSA-N                                                                                                                         
1AO SMILES_CANONICAL CACTVS               3.370 "O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)n4ncc5ccccc45"                                                                                                      
1AO SMILES           CACTVS               3.370 "O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)n4ncc5ccccc45"                                                                                                      
1AO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cnn2c3nc(cs3)C(=O)Nc4ccccc4N5CCNCC5"                                                                                                    
1AO SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)cnn2c3nc(cs3)C(=O)Nc4ccccc4N5CCNCC5"                                                                                                    
# 
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 
1AO "SYSTEMATIC NAME" ACDLabs              12.01 "2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide" 
1AO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-indazol-1-yl-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1AO "Create component" 2012-11-16 RCSB 
1AO "Initial release"  2013-03-06 RCSB 
# 
