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 #