data_00P
# 
_chem_comp.id                                    00P 
_chem_comp.name                                  "(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H29 N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-28 
_chem_comp.pdbx_modified_date                    2011-07-13 
_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                        475.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     00P 
_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        1D6W 
_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 
00P C1   C1   C 0 1 N N N 14.634 -11.362 20.595 -5.075  -0.761 -0.683 C1   00P 1  
00P N1   N1   N 0 1 N N N 15.564 -12.177 21.376 -4.021  -0.367 0.256  N1   00P 2  
00P C2   C2   C 0 1 N N N 13.147 -11.294 21.101 -6.401  -0.901 0.068  C2   00P 3  
00P N2   N2   N 0 1 N N N 10.329 -12.847 24.171 -10.500 -0.339 1.124  N2   00P 4  
00P C3   C3   C 0 1 N N N 13.062 -10.694 22.540 -7.473  -1.432 -0.886 C3   00P 5  
00P C4   C4   C 0 1 N N N 11.693 -10.939 23.267 -8.799  -1.571 -0.135 C4   00P 6  
00P C5   C5   C 0 1 N N N 11.393 -12.461 23.234 -9.227  -0.205 0.403  C5   00P 7  
00P C6   C6   C 0 1 N N N 11.101 -12.818 21.770 -8.154  0.326  1.357  C6   00P 8  
00P C7   C7   C 0 1 N N N 12.415 -12.667 20.944 -6.828  0.466  0.606  C7   00P 9  
00P N07  N07  N 0 1 N N N 17.945 -15.954 23.487 1.533   0.240  -0.891 N07  00P 10 
00P C08  C08  C 0 1 N N N 19.040 -16.196 22.651 1.109   1.505  -1.106 C08  00P 11 
00P O09  O09  O 0 1 N N N 19.745 -17.200 22.588 1.713   2.366  -1.716 O09  00P 12 
00P N10  N10  N 0 1 N N N 19.201 -15.053 21.859 -0.086  1.645  -0.534 N10  00P 13 
00P N11  N11  N 0 1 N N N 18.207 -14.146 22.211 -0.412  0.403  0.063  N11  00P 14 
00P C12  C12  C 0 1 N N N 17.430 -14.699 23.211 0.598   -0.430 -0.182 C12  00P 15 
00P O13  O13  O 0 1 N N N 16.457 -14.148 23.693 0.670   -1.589 0.177  O13  00P 16 
00P C14  C14  C 0 1 N N N 20.444 -14.598 21.253 -1.004  2.784  -0.452 C14  00P 17 
00P C15  C15  C 0 1 N N N 20.138 -13.483 20.280 -1.728  2.690  0.872  C15  00P 18 
00P C16  C16  C 0 1 N N N 19.009 -12.764 20.413 -2.029  1.544  1.423  C16  00P 19 
00P C17  C17  C 0 1 N N S 17.994 -12.889 21.514 -1.677  0.221  0.781  C17  00P 20 
00P C18  C18  C 0 1 N N N 16.595 -12.962 20.813 -2.761  -0.184 -0.184 C18  00P 21 
00P O19  O19  O 0 1 N N N 16.363 -13.775 19.931 -2.499  -0.345 -1.357 O19  00P 22 
00P C31  C31  C 0 1 N N N 17.371 -16.934 24.395 2.805   -0.319 -1.358 C31  00P 23 
00P C32  C32  C 0 1 N N N 16.902 -16.402 25.739 3.882   -0.092 -0.296 C32  00P 24 
00P S33  S33  S 0 1 N N N 18.203 -17.028 26.751 5.456   -0.784 -0.874 S33  00P 25 
00P O34  O34  O 0 1 N N N 17.948 -16.912 28.158 5.388   -2.202 -0.928 O34  00P 26 
00P O35  O35  O 0 1 N N N 18.536 -18.371 26.220 5.958   -0.032 -1.970 O35  00P 27 
00P C36  C36  C 0 1 Y N N 19.706 -16.113 26.436 6.589   -0.453 0.435  C36  00P 28 
00P C37  C37  C 0 1 Y N N 20.258 -15.302 27.420 6.757   -1.374 1.452  C37  00P 29 
00P C38  C38  C 0 1 Y N N 21.452 -14.636 27.151 7.645   -1.115 2.479  C38  00P 30 
00P C39  C39  C 0 1 Y N N 22.083 -14.781 25.919 8.366   0.065  2.489  C39  00P 31 
00P C40  C40  C 0 1 Y N N 21.535 -15.599 24.934 8.197   0.986  1.471  C40  00P 32 
00P C41  C41  C 0 1 Y N N 20.348 -16.271 25.201 7.314   0.724  0.441  C41  00P 33 
00P H1   H1   H 0 1 N N N 14.610 -11.784 19.579 -5.174  -0.001 -1.457 H1   00P 34 
00P H1A  H1A  H 0 1 N N N 15.024 -10.333 20.601 -4.815  -1.715 -1.141 H1A  00P 35 
00P HN1  HN1  H 0 1 N N N 15.464 -12.179 22.371 -4.231  -0.238 1.194  HN1  00P 36 
00P H2   H2   H 0 1 N N N 12.597 -10.596 20.452 -6.277  -1.596 0.898  H2   00P 37 
00P HN2  HN2  H 0 1 N N N 10.174 -13.833 24.112 -10.804 0.551  1.490  HN2  00P 38 
00P HN2A HN2A H 0 0 N N N 10.603 -12.608 25.103 -11.208 -0.748 0.534  HN2A 00P 39 
00P H3   H3   H 0 1 N N N 13.853 -11.159 23.146 -7.597  -0.737 -1.716 H3   00P 40 
00P H3A  H3A  H 0 1 N N N 13.212 -9.607  22.461 -7.168  -2.406 -1.269 H3A  00P 41 
00P H4   H4   H 0 1 N N N 11.755 -10.592 24.309 -9.563  -1.950 -0.814 H4   00P 42 
00P H4A  H4A  H 0 1 N N N 10.892 -10.388 22.752 -8.675  -2.266 0.696  H4A  00P 43 
00P H5   H5   H 0 1 N N N 12.257 -13.043 23.587 -9.351  0.490  -0.427 H5   00P 44 
00P H6   H6   H 0 1 N N N 10.740 -13.855 21.706 -8.459  1.300  1.740  H6   00P 45 
00P H6A  H6A  H 0 1 N N N 10.332 -12.141 21.370 -8.030  -0.368 2.187  H6A  00P 46 
00P H7   H7   H 0 1 N N N 12.155 -12.786 19.882 -6.065  0.845  1.285  H7   00P 47 
00P H7A  H7A  H 0 1 N N N 13.109 -13.454 21.276 -6.953  1.161  -0.225 H7A  00P 48 
00P H14  H14  H 0 1 N N N 21.123 -14.229 22.036 -0.441  3.717  -0.499 H14  00P 49 
00P H14A H14A H 0 0 N N N 20.922 -15.433 20.720 -1.720  2.743  -1.272 H14A 00P 50 
00P H15  H15  H 0 1 N N N 20.826 -13.263 19.477 -2.007  3.601  1.379  H15  00P 51 
00P H16  H16  H 0 1 N N N 18.812 -12.023 19.652 -2.548  1.542  2.370  H16  00P 52 
00P H17  H17  H 0 1 N N N 18.066 -12.051 22.223 -1.560  -0.543 1.550  H17  00P 53 
00P H31  H31  H 0 1 N N N 16.497 -17.374 23.893 2.688   -1.388 -1.535 H31  00P 54 
00P H31A H31A H 0 0 N N N 18.145 -17.690 24.593 3.099   0.174  -2.285 H31A 00P 55 
00P H32  H32  H 0 1 N N N 16.823 -15.305 25.766 3.999   0.977  -0.118 H32  00P 56 
00P H32A H32A H 0 0 N N N 15.910 -16.777 26.030 3.588   -0.584 0.632  H32A 00P 57 
00P H37  H37  H 0 1 N N N 19.770 -15.190 28.377 6.194   -2.296 1.445  H37  00P 58 
00P H38  H38  H 0 1 N N N 21.892 -14.001 27.906 7.776   -1.834 3.274  H38  00P 59 
00P H39  H39  H 0 1 N N N 23.006 -14.255 25.725 9.059   0.268  3.291  H39  00P 60 
00P H40  H40  H 0 1 N N N 22.025 -15.709 23.978 8.760   1.908  1.479  H40  00P 61 
00P H41  H41  H 0 1 N N N 19.918 -16.919 24.452 7.182   1.443  -0.354 H41  00P 62 
# 
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 
00P C1  C2   SING N N 1  
00P C1  N1   SING N N 2  
00P C1  H1   SING N N 3  
00P C1  H1A  SING N N 4  
00P C18 N1   SING N N 5  
00P N1  HN1  SING N N 6  
00P C7  C2   SING N N 7  
00P C2  C3   SING N N 8  
00P C2  H2   SING N N 9  
00P C5  N2   SING N N 10 
00P N2  HN2  SING N N 11 
00P N2  HN2A SING N N 12 
00P C3  C4   SING N N 13 
00P C3  H3   SING N N 14 
00P C3  H3A  SING N N 15 
00P C5  C4   SING N N 16 
00P C4  H4   SING N N 17 
00P C4  H4A  SING N N 18 
00P C6  C5   SING N N 19 
00P C5  H5   SING N N 20 
00P C7  C6   SING N N 21 
00P C6  H6   SING N N 22 
00P C6  H6A  SING N N 23 
00P C7  H7   SING N N 24 
00P C7  H7A  SING N N 25 
00P C08 N07  SING N N 26 
00P C12 N07  SING N N 27 
00P N07 C31  SING N N 28 
00P N10 C08  SING N N 29 
00P O09 C08  DOUB N N 30 
00P C14 N10  SING N N 31 
00P N10 N11  SING N N 32 
00P C17 N11  SING N N 33 
00P N11 C12  SING N N 34 
00P C12 O13  DOUB N N 35 
00P C15 C14  SING N N 36 
00P C14 H14  SING N N 37 
00P C14 H14A SING N N 38 
00P C15 C16  DOUB N N 39 
00P C15 H15  SING N N 40 
00P C16 C17  SING N N 41 
00P C16 H16  SING N N 42 
00P C18 C17  SING N N 43 
00P C17 H17  SING N N 44 
00P O19 C18  DOUB N N 45 
00P C31 C32  SING N N 46 
00P C31 H31  SING N N 47 
00P C31 H31A SING N N 48 
00P C32 S33  SING N N 49 
00P C32 H32  SING N N 50 
00P C32 H32A SING N N 51 
00P O35 S33  DOUB N N 52 
00P C36 S33  SING N N 53 
00P S33 O34  DOUB N N 54 
00P C41 C36  DOUB Y N 55 
00P C36 C37  SING Y N 56 
00P C38 C37  DOUB Y N 57 
00P C37 H37  SING N N 58 
00P C39 C38  SING Y N 59 
00P C38 H38  SING N N 60 
00P C40 C39  DOUB Y N 61 
00P C39 H39  SING N N 62 
00P C40 C41  SING Y N 63 
00P C40 H40  SING N N 64 
00P C41 H41  SING N N 65 
# 
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 
00P SMILES           ACDLabs              12.01 "O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NCC4CCC(N)CC4"                                                                                                                     
00P SMILES_CANONICAL CACTVS               3.370 "N[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccccc4)C3=O"                                                                                                       
00P SMILES           CACTVS               3.370 "N[CH]1CC[CH](CC1)CNC(=O)[CH]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccccc4)C3=O"                                                                                                            
00P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)N"                                                                                                                 
00P SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2=O)C(=O)NCC4CCC(CC4)N"                                                                                                                     
00P InChI            InChI                1.03  "InChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16-,17-,19-/m0/s1" 
00P InChIKey         InChI                1.03  PTMIAKQUJFKTNB-LNLFQRSKSA-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 
00P "SYSTEMATIC NAME" ACDLabs              12.01 "(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide" 
00P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5S)-N-[(4-azanylcyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-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 
00P "Create component"     2010-10-28 RCSB 
00P "Modify aromatic_flag" 2011-06-04 RCSB 
00P "Modify descriptor"    2011-06-04 RCSB 
# 
