data_1AK
# 
_chem_comp.id                                    1AK 
_chem_comp.name                                  "4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H16 Cl N7 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-15 
_chem_comp.pdbx_modified_date                    2013-03-15 
_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                        529.958 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1AK 
_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        4HYF 
_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 
1AK CL1  CL1  CL 0 0 N N N -45.655 71.461 20.218 -1.567 1.291  -2.395 CL1  1AK 1  
1AK C01  C01  C  0 1 Y N N -45.250 70.329 17.834 -1.961 3.309  -0.635 C01  1AK 2  
1AK C02  C02  C  0 1 Y N N -44.476 69.568 16.863 -2.085 3.840  0.635  C02  1AK 3  
1AK C03  C03  C  0 1 Y N N -43.204 69.081 17.220 -1.962 3.024  1.745  C03  1AK 4  
1AK C04  C04  C  0 1 Y N N -42.701 69.325 18.473 -1.715 1.674  1.587  C04  1AK 5  
1AK C05  C05  C  0 1 Y N N -43.469 70.073 19.429 -1.591 1.136  0.313  C05  1AK 6  
1AK C06  C06  C  0 1 Y N N -44.744 70.567 19.080 -1.714 1.959  -0.800 C06  1AK 7  
1AK N08  N08  N  0 1 Y N N -42.900 70.334 20.787 -1.340 -0.232 0.150  N08  1AK 8  
1AK C09  C09  C  0 1 Y N N -42.414 71.548 21.245 -2.267 -1.236 0.031  C09  1AK 9  
1AK N10  N10  N  0 1 Y N N -41.982 71.379 22.521 -1.604 -2.366 -0.105 N10  1AK 10 
1AK N11  N11  N  0 1 Y N N -42.187 70.078 22.885 -0.339 -2.142 -0.078 N11  1AK 11 
1AK C12  C12  C  0 1 Y N N -42.745 69.425 21.847 -0.114 -0.848 0.071  C12  1AK 12 
1AK C13  C13  C  0 1 N N N -43.113 67.964 21.869 1.193  -0.195 0.141  C13  1AK 13 
1AK C14  C14  C  0 1 N N N -42.265 67.085 22.392 2.324  -0.932 0.048  C14  1AK 14 
1AK C15  C15  C  0 1 Y N N -42.548 65.629 22.293 3.630  -0.280 0.118  C15  1AK 15 
1AK N16  N16  N  0 1 Y N N -42.424 64.702 23.265 3.851  1.012  0.270  N16  1AK 16 
1AK N17  N17  N  0 1 Y N N -42.794 63.486 22.736 5.119  1.228  0.288  N17  1AK 17 
1AK C18  C18  C  0 1 Y N N -43.148 63.679 21.458 5.759  0.086  0.149  C18  1AK 18 
1AK C19  C19  C  0 1 Y N N -43.613 62.640 20.453 7.223  -0.094 0.119  C19  1AK 19 
1AK C20  C20  C  0 1 Y N N -43.668 61.300 20.778 8.067  1.013  0.246  C20  1AK 20 
1AK C21  C21  C  0 1 Y N N -44.094 60.362 19.803 9.423  0.846  0.218  C21  1AK 21 
1AK C22  C22  C  0 1 Y N N -44.452 60.791 18.530 9.966  -0.434 0.064  C22  1AK 22 
1AK C23  C23  C  0 1 Y N N -44.395 62.111 18.209 9.122  -1.541 -0.063 C23  1AK 23 
1AK C24  C24  C  0 1 Y N N -43.969 63.057 19.178 7.766  -1.374 -0.029 C24  1AK 24 
1AK C25  C25  C  0 1 N N N -44.903 59.807 17.497 11.387 -0.609 0.035  C25  1AK 25 
1AK N26  N26  N  0 1 N N N -45.244 59.068 16.713 12.514 -0.749 0.012  N26  1AK 26 
1AK O27  O27  O  0 1 Y N N -42.990 65.008 21.171 4.833  -0.889 0.045  O27  1AK 27 
1AK C28  C28  C  0 1 Y N N -42.337 72.896 20.481 -3.736 -1.079 0.051  C28  1AK 28 
1AK C29  C29  C  0 1 Y N N -41.660 72.965 19.315 -4.554 -2.202 -0.077 C29  1AK 29 
1AK C30  C30  C  0 1 Y N N -41.594 74.219 18.645 -5.928 -2.038 -0.056 C30  1AK 30 
1AK C31  C31  C  0 1 Y N N -42.216 75.297 19.224 -6.441 -0.757 0.092  C31  1AK 31 
1AK C32  C32  C  0 1 Y N N -42.872 75.167 20.407 -5.571 0.313  0.214  C32  1AK 32 
1AK N33  N33  N  0 1 Y N N -42.927 73.972 21.021 -4.268 0.131  0.197  N33  1AK 33 
1AK S34  S34  S  0 1 N N N -42.156 76.887 18.441 -8.183 -0.494 0.124  S34  1AK 34 
1AK O35  O35  O  0 1 N N N -40.902 77.061 17.693 -8.344 0.842  -0.331 O35  1AK 35 
1AK O36  O36  O  0 1 N N N -42.026 77.895 19.408 -8.715 -1.588 -0.610 O36  1AK 36 
1AK C37  C37  C  0 1 N N N -43.587 77.177 17.400 -8.628 -0.628 1.878  C37  1AK 37 
1AK H01  H01  H  0 1 N N N -46.226 70.706 17.568 -2.062 3.948  -1.500 H01  1AK 38 
1AK H02  H02  H  0 1 N N N -44.874 69.379 15.877 -2.278 4.895  0.762  H02  1AK 39 
1AK H03  H03  H  0 1 N N N -42.624 68.515 16.507 -2.058 3.442  2.736  H03  1AK 40 
1AK H04  H04  H  0 1 N N N -41.723 68.953 18.742 -1.619 1.037  2.454  H04  1AK 41 
1AK H13  H13  H  0 1 N N N -44.058 67.634 21.463 1.256  0.876  0.267  H13  1AK 42 
1AK H14  H14  H  0 1 N N N -41.370 67.428 22.889 2.261  -2.003 -0.079 H14  1AK 43 
1AK H20  H20  H  0 1 N N N -43.389 60.968 21.767 7.648  2.001  0.364  H20  1AK 44 
1AK H21  H21  H  0 1 N N N -44.140 59.312 20.050 10.075 1.701  0.315  H21  1AK 45 
1AK H23  H23  H  0 1 N N N -44.673 62.439 17.218 9.542  -2.529 -0.183 H23  1AK 46 
1AK H24  H24  H  0 1 N N N -43.922 64.105 18.922 7.115  -2.230 -0.127 H24  1AK 47 
1AK H29  H29  H  0 1 N N N -41.180 72.090 18.901 -4.122 -3.185 -0.191 H29  1AK 48 
1AK H30  H30  H  0 1 N N N -41.069 74.320 17.707 -6.587 -2.888 -0.153 H30  1AK 49 
1AK H32  H32  H  0 1 N N N -43.350 76.025 20.855 -5.968 1.311  0.329  H32  1AK 50 
1AK H37  H37  H  0 1 N N N -43.508 78.171 16.936 -8.092 0.131  2.448  H37  1AK 51 
1AK H37A H37A H  0 0 N N N -43.631 76.408 16.614 -9.702 -0.477 1.992  H37A 1AK 52 
1AK H37B H37B H  0 0 N N N -44.500 77.129 18.011 -8.359 -1.618 2.247  H37B 1AK 53 
# 
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 
1AK C06 CL1  SING N N 1  
1AK C02 C01  DOUB Y N 2  
1AK C01 C06  SING Y N 3  
1AK C01 H01  SING N N 4  
1AK C02 C03  SING Y N 5  
1AK C02 H02  SING N N 6  
1AK C03 C04  DOUB Y N 7  
1AK C03 H03  SING N N 8  
1AK C04 C05  SING Y N 9  
1AK C04 H04  SING N N 10 
1AK C06 C05  DOUB Y N 11 
1AK C05 N08  SING N N 12 
1AK N08 C09  SING Y N 13 
1AK N08 C12  SING Y N 14 
1AK C28 C09  SING N N 15 
1AK C09 N10  DOUB Y N 16 
1AK N10 N11  SING Y N 17 
1AK C12 N11  DOUB Y N 18 
1AK C12 C13  SING N N 19 
1AK C13 C14  DOUB N E 20 
1AK C13 H13  SING N N 21 
1AK C15 C14  SING N N 22 
1AK C14 H14  SING N N 23 
1AK O27 C15  SING Y N 24 
1AK C15 N16  DOUB Y N 25 
1AK N17 N16  SING Y N 26 
1AK C18 N17  DOUB Y N 27 
1AK C19 C18  SING N N 28 
1AK O27 C18  SING Y N 29 
1AK C24 C19  DOUB Y N 30 
1AK C19 C20  SING Y N 31 
1AK C21 C20  DOUB Y N 32 
1AK C20 H20  SING N N 33 
1AK C22 C21  SING Y N 34 
1AK C21 H21  SING N N 35 
1AK C25 C22  SING N N 36 
1AK C23 C22  DOUB Y N 37 
1AK C23 C24  SING Y N 38 
1AK C23 H23  SING N N 39 
1AK C24 H24  SING N N 40 
1AK N26 C25  TRIP N N 41 
1AK C29 C28  DOUB Y N 42 
1AK C28 N33  SING Y N 43 
1AK C30 C29  SING Y N 44 
1AK C29 H29  SING N N 45 
1AK C30 C31  DOUB Y N 46 
1AK C30 H30  SING N N 47 
1AK S34 C31  SING N N 48 
1AK C31 C32  SING Y N 49 
1AK C32 N33  DOUB Y N 50 
1AK C32 H32  SING N N 51 
1AK C37 S34  SING N N 52 
1AK O35 S34  DOUB N N 53 
1AK S34 O36  DOUB N N 54 
1AK C37 H37  SING N N 55 
1AK C37 H37A SING N N 56 
1AK C37 H37B SING N N 57 
# 
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 
1AK SMILES           ACDLabs              12.01 "O=S(=O)(c1ccc(nc1)c3nnc(n3c2ccccc2Cl)\C=C\c4nnc(o4)c5ccc(C#N)cc5)C"                                                                                                 
1AK InChI            InChI                1.03  "InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+" 
1AK InChIKey         InChI                1.03  HIWVLHPKZNBSBE-OUKQBFOZSA-N                                                                                                                                          
1AK SMILES_CANONICAL CACTVS               3.370 "C[S](=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl"                                                                                               
1AK SMILES           CACTVS               3.370 "C[S](=O)(=O)c1ccc(nc1)c2nnc(C=Cc3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl"                                                                                                 
1AK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C#N"                                                                                                 
1AK SMILES           "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc(o4)c5ccc(cc5)C#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 
1AK "SYSTEMATIC NAME" ACDLabs              12.01 "4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile"   
1AK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[5-[(E)-2-[4-(2-chlorophenyl)-5-(5-methylsulfonylpyridin-2-yl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1AK "Create component" 2012-11-15 RCSB 
1AK "Initial release"  2013-03-20 RCSB 
# 
