data_C72
# 
_chem_comp.id                                    C72 
_chem_comp.name                                  "2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 Cl N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-12-01 
_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                        386.898 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C72 
_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        3PA4 
_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 
C72 C01  C01  C  0 1 Y N N 18.363 -2.974 10.418 0.474  0.337  0.089  C01  C72 1  
C72 C02  C02  C  0 1 Y N N 18.858 -2.037 9.515  1.611  -0.355 0.028  C02  C72 2  
C72 S03  S03  S  0 1 Y N N 17.657 -0.936 9.066  1.303  -2.080 -0.014 S03  C72 3  
C72 C04  C04  C  0 1 Y N N 16.468 -1.652 10.072 -0.435 -1.840 0.054  C04  C72 4  
C72 C05  C05  C  0 1 Y N N 16.986 -2.755 10.743 -0.727 -0.475 0.106  C05  C72 5  
C72 C06  C06  C  0 1 Y N N 15.129 -1.236 10.272 -1.510 -2.765 0.065  C06  C72 6  
C72 C07  C07  C  0 1 Y N N 14.371 -1.981 11.115 -2.814 -2.283 0.126  C07  C72 7  
C72 N08  N08  N  0 1 Y N N 14.812 -3.040 11.749 -3.055 -0.987 0.174  N08  C72 8  
C72 C09  C09  C  0 1 Y N N 16.106 -3.440 11.661 -2.090 -0.086 0.170  C09  C72 9  
C72 N10  N10  N  0 1 N N N 16.534 -4.527 12.387 -2.413 1.256  0.228  N10  C72 10 
C72 C11  C11  C  0 1 Y N N 20.220 -1.970 8.936  2.958  0.254  -0.001 C11  C72 11 
C72 C12  C12  C  0 1 N N N 14.593 -0.075 9.578  -1.250 -4.212 0.011  C12  C72 12 
C72 C13  C13  C  0 1 N N S 15.828 -4.896 13.623 -3.817 1.670  0.295  C13  C72 13 
C72 C14  C14  C  0 1 N N N 16.222 -3.931 14.784 -4.394 1.747  -1.120 C14  C72 14 
C72 N15  N15  N  0 1 N N N 15.635 -4.433 16.070 -5.796 2.182  -1.055 N15  C72 15 
C72 C16  C16  C  0 1 N N N 16.117 -5.783 16.405 -5.909 3.523  -0.467 C16  C72 16 
C72 C17  C17  C  0 1 N N N 15.675 -6.789 15.328 -5.377 3.498  0.968  C17  C72 17 
C72 C18  C18  C  0 1 N N N 16.270 -6.338 13.976 -3.914 3.047  0.957  C18  C72 18 
C72 C19  C19  C  0 1 Y N N 20.632 -0.845 8.219  3.101  1.642  0.041  C19  C72 19 
C72 C20  C20  C  0 1 Y N N 21.909 -0.793 7.675  4.360  2.204  0.014  C20  C72 20 
C72 C21  C21  C  0 1 Y N N 22.767 -1.873 7.862  5.482  1.395  -0.056 C21  C72 21 
C72 C22  C22  C  0 1 Y N N 22.373 -3.002 8.563  5.346  0.018  -0.099 C22  C72 22 
C72 C23  C23  C  0 1 Y N N 21.090 -3.044 9.115  4.093  -0.557 -0.066 C23  C72 23 
C72 CL24 CL24 CL 0 0 N N N 24.362 -1.810 7.174  7.063  2.110  -0.092 CL24 C72 24 
C72 N25  N25  N  0 1 N N N 13.345 0.387  9.993  -2.279 -5.082 0.022  N25  C72 25 
C72 O26  O26  O  0 1 N N N 15.235 0.480  8.662  -0.106 -4.623 -0.043 O26  C72 26 
C72 H01  H01  H  0 1 N N N 18.954 -3.779 10.829 0.448  1.416  0.126  H01  C72 27 
C72 H07  H07  H  0 1 N N N 13.345 -1.684 11.273 -3.639 -2.979 0.134  H07  C72 28 
C72 HN10 HN10 H  0 0 N N N 16.462 -5.316 11.777 -1.710 1.925  0.225  HN10 C72 29 
C72 H13  H13  H  0 1 N N N 14.739 -4.830 13.482 -4.383 0.945  0.880  H13  C72 30 
C72 H14  H14  H  0 1 N N N 17.318 -3.890 14.872 -3.819 2.463  -1.708 H14  C72 31 
C72 H14A H14A H  0 0 N N N 15.834 -2.924 14.572 -4.340 0.765  -1.589 H14A C72 32 
C72 HN15 HN15 H  0 0 N N N 15.896 -3.808 16.806 -6.227 2.150  -1.967 HN15 C72 33 
C72 H16  H16  H  0 1 N N N 17.216 -5.772 16.461 -5.327 4.229  -1.058 H16  C72 34 
C72 H16A H16A H  0 0 N N N 15.699 -6.086 17.376 -6.955 3.829  -0.461 H16A C72 35 
C72 H17  H17  H  0 1 N N N 16.041 -7.795 15.582 -5.447 4.497  1.399  H17  C72 36 
C72 H17A H17A H  0 0 N N N 14.577 -6.813 15.265 -5.968 2.802  1.563  H17A C72 37 
C72 H18  H18  H  0 1 N N N 15.921 -7.021 13.187 -3.543 2.987  1.980  H18  C72 38 
C72 H18A H18A H  0 0 N N N 17.368 -6.368 14.042 -3.316 3.764  0.394  H18A C72 39 
C72 H19  H19  H  0 1 N N N 19.956 -0.013 8.087  2.227  2.274  0.095  H19  C72 40 
C72 H20  H20  H  0 1 N N N 22.231 0.073  7.115  4.472  3.278  0.046  H20  C72 41 
C72 H22  H22  H  0 1 N N N 23.048 -3.837 8.681  6.225  -0.609 -0.153 H22  C72 42 
C72 H23  H23  H  0 1 N N N 20.773 -3.908 9.680  3.989  -1.631 -0.094 H23  C72 43 
C72 HN25 HN25 H  0 0 N N N 12.937 1.187  9.554  -3.191 -4.755 0.064  HN25 C72 44 
C72 HN2A HN2A H  0 0 N N N 12.858 -0.082 10.730 -2.108 -6.037 -0.014 HN2A C72 45 
# 
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 
C72 C02  C01  DOUB Y N 1  
C72 C01  C05  SING Y N 2  
C72 C01  H01  SING N N 3  
C72 C11  C02  SING Y N 4  
C72 S03  C02  SING Y N 5  
C72 S03  C04  SING Y N 6  
C72 C04  C06  DOUB Y N 7  
C72 C04  C05  SING Y N 8  
C72 C05  C09  DOUB Y N 9  
C72 C12  C06  SING N N 10 
C72 C06  C07  SING Y N 11 
C72 C07  N08  DOUB Y N 12 
C72 C07  H07  SING N N 13 
C72 C09  N08  SING Y N 14 
C72 C09  N10  SING N N 15 
C72 N10  C13  SING N N 16 
C72 N10  HN10 SING N N 17 
C72 C19  C11  DOUB Y N 18 
C72 C11  C23  SING Y N 19 
C72 O26  C12  DOUB N N 20 
C72 C12  N25  SING N N 21 
C72 C13  C18  SING N N 22 
C72 C13  C14  SING N N 23 
C72 C13  H13  SING N N 24 
C72 C14  N15  SING N N 25 
C72 C14  H14  SING N N 26 
C72 C14  H14A SING N N 27 
C72 N15  C16  SING N N 28 
C72 N15  HN15 SING N N 29 
C72 C17  C16  SING N N 30 
C72 C16  H16  SING N N 31 
C72 C16  H16A SING N N 32 
C72 C18  C17  SING N N 33 
C72 C17  H17  SING N N 34 
C72 C17  H17A SING N N 35 
C72 C18  H18  SING N N 36 
C72 C18  H18A SING N N 37 
C72 C20  C19  SING Y N 38 
C72 C19  H19  SING N N 39 
C72 C20  C21  DOUB Y N 40 
C72 C20  H20  SING N N 41 
C72 CL24 C21  SING N N 42 
C72 C21  C22  SING Y N 43 
C72 C22  C23  DOUB Y N 44 
C72 C22  H22  SING N N 45 
C72 C23  H23  SING N N 46 
C72 N25  HN25 SING N N 47 
C72 N25  HN2A SING N N 48 
# 
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 
C72 SMILES           ACDLabs              12.01 "Clc4ccc(c2sc1c(cnc(c1c2)NC3CCCNC3)C(=O)N)cc4"                                                                                                                      
C72 SMILES_CANONICAL CACTVS               3.370 "NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4"                                                                                                                  
C72 SMILES           CACTVS               3.370 "NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4"                                                                                                                   
C72 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1c2cc3c(s2)c(cnc3N[C@H]4CCCNC4)C(=O)N)Cl"                                                                                                                  
C72 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N)Cl"                                                                                                                      
C72 InChI            InChI                1.03  "InChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-2-1-7-22-9-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1" 
C72 InChIKey         InChI                1.03  QTBPGDBHORPJSA-ZDUSSCGKSA-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 
C72 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide"   
C72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(4-chlorophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-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 
C72 "Create component"     2010-12-01 RCSB 
C72 "Modify aromatic_flag" 2011-06-04 RCSB 
C72 "Modify descriptor"    2011-06-04 RCSB 
# 
