data_IPK # _chem_comp.id IPK _chem_comp.name "2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 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 2009-09-04 _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 442.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IPK _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 3IW7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 IPK OAA OAA O 0 1 N N N 19.847 1.265 -26.227 -2.694 -4.192 -0.367 OAA IPK 1 IPK CAB CAB C 0 1 Y N N 23.384 -4.685 -20.972 -6.188 4.575 0.571 CAB IPK 2 IPK CAC CAC C 0 1 Y N N 22.124 -4.370 -20.459 -7.153 3.715 1.062 CAC IPK 3 IPK CAD CAD C 0 1 Y N N 24.205 -3.666 -21.475 -5.300 4.138 -0.394 CAD IPK 4 IPK CAF CAF C 0 1 Y N N 21.683 -3.051 -20.462 -7.226 2.417 0.592 CAF IPK 5 IPK CAG CAG C 0 1 Y N N 23.771 -2.346 -21.470 -5.377 2.842 -0.869 CAG IPK 6 IPK CAH CAH C 0 1 Y N N 17.832 4.983 -24.207 0.696 -1.402 1.220 CAH IPK 7 IPK CAI CAI C 0 1 Y N N 20.007 5.553 -25.110 1.170 -2.509 -0.856 CAI IPK 8 IPK CAJ CAJ C 0 1 Y N N 18.105 3.635 -24.393 -0.616 -1.824 1.153 CAJ IPK 9 IPK CAK CAK C 0 1 Y N N 20.277 4.199 -25.291 -0.137 -2.942 -0.932 CAK IPK 10 IPK CAN CAN C 0 1 N N N 20.089 0.743 -21.604 -4.062 0.071 -0.218 CAN IPK 11 IPK CAO CAO C 0 1 N N N 20.815 -1.121 -23.175 -5.706 -1.794 -0.484 CAO IPK 12 IPK CAP CAP C 0 1 N N N 19.316 1.461 -22.697 -3.174 -0.817 0.658 CAP IPK 13 IPK CAQ CAQ C 0 1 N N N 19.871 -0.559 -24.257 -4.835 -2.704 0.390 CAQ IPK 14 IPK CAR CAR C 0 1 N N N 18.424 7.449 -24.345 3.016 -1.271 0.293 CAR IPK 15 IPK CAS CAS C 0 1 N N N 22.049 -0.589 -20.954 -6.418 0.566 -0.887 CAS IPK 16 IPK SAW SAW S 0 1 N N N 19.698 8.334 -23.340 3.168 0.335 -0.528 SAW IPK 17 IPK CAX CAX C 0 1 N N N 19.612 1.724 -25.116 -2.445 -3.060 -0.001 CAX IPK 18 IPK CAY CAY C 0 1 Y N N 18.774 5.952 -24.561 1.587 -1.741 0.217 CAY IPK 19 IPK CAZ CAZ C 0 1 Y N N 22.509 -2.046 -20.982 -6.334 1.979 -0.369 CAZ IPK 20 IPK CBA CBA C 0 1 Y N N 19.329 3.236 -24.929 -1.042 -2.599 0.074 CBA IPK 21 IPK CBE CBE C 0 1 N N N 21.276 -0.055 -22.164 -5.525 -0.341 -0.039 CBE IPK 22 IPK NBF NBF N 0 1 N N N 19.598 0.897 -24.065 -3.448 -2.225 0.336 NBF IPK 23 IPK C21 C21 C 0 1 Y N N 20.964 9.600 -23.340 4.889 0.636 -0.296 C21 IPK 24 IPK C22 C22 C 0 1 Y N N 21.734 11.969 -23.340 6.880 1.601 -0.350 C22 IPK 25 IPK N2 N2 N 0 1 Y N N 20.488 11.064 -23.340 5.557 1.746 -0.729 N2 IPK 26 IPK N3 N3 N 0 1 Y N N 22.504 9.600 -23.340 5.719 -0.170 0.324 N3 IPK 27 IPK C23 C23 C 0 1 Y N N 22.980 11.064 -23.340 6.960 0.366 0.323 C23 IPK 28 IPK N4 N4 N 0 1 Y N N 23.302 14.127 -23.340 9.175 1.934 -0.005 N4 IPK 29 IPK C24 C24 C 0 1 Y N N 21.895 13.501 -23.340 8.025 2.364 -0.491 C24 IPK 30 IPK C25 C25 C 0 1 Y N N 24.386 11.691 -23.340 8.205 -0.036 0.820 C25 IPK 31 IPK C26 C26 C 0 1 Y N N 24.547 13.222 -23.340 9.285 0.780 0.632 C26 IPK 32 IPK HAB HAB H 0 1 N N N 23.725 -5.710 -20.981 -6.131 5.589 0.939 HAB IPK 33 IPK HAC HAC H 0 1 N N N 21.492 -5.150 -20.060 -7.850 4.057 1.813 HAC IPK 34 IPK HAD HAD H 0 1 N N N 25.181 -3.908 -21.869 -4.547 4.810 -0.778 HAD IPK 35 IPK HAF HAF H 0 1 N N N 20.709 -2.803 -20.066 -7.980 1.746 0.975 HAF IPK 36 IPK HAG HAG H 0 1 N N N 24.412 -1.561 -21.843 -4.684 2.502 -1.623 HAG IPK 37 IPK HAH HAH H 0 1 N N N 16.885 5.285 -23.786 1.027 -0.802 2.055 HAH IPK 38 IPK HAI HAI H 0 1 N N N 20.741 6.294 -25.390 1.871 -2.770 -1.635 HAI IPK 39 IPK HAJ HAJ H 0 1 N N N 17.368 2.894 -24.122 -1.311 -1.555 1.935 HAJ IPK 40 IPK HAK HAK H 0 1 N N N 21.222 3.891 -25.713 -0.461 -3.542 -1.770 HAK IPK 41 IPK HAN HAN H 0 1 N N N 20.473 1.492 -20.896 -3.939 1.113 0.077 HAN IPK 42 IPK HANA HANA H 0 0 N N N 19.408 0.047 -21.092 -3.777 -0.047 -1.264 HANA IPK 43 IPK HAO HAO H 0 1 N N N 21.705 -1.532 -23.673 -5.405 -1.896 -1.526 HAO IPK 44 IPK HAOA HAOA H 0 0 N N N 20.280 -1.909 -22.625 -6.752 -2.080 -0.378 HAOA IPK 45 IPK HAP HAP H 0 1 N N N 18.241 1.356 -22.491 -2.125 -0.595 0.459 HAP IPK 46 IPK HAPA HAPA H 0 0 N N N 19.606 2.522 -22.690 -3.394 -0.631 1.709 HAPA IPK 47 IPK HAQ HAQ H 0 1 N N N 20.342 -0.701 -25.241 -5.193 -2.673 1.419 HAQ IPK 48 IPK HAQA HAQA H 0 0 N N N 18.917 -1.104 -24.207 -4.884 -3.726 0.015 HAQA IPK 49 IPK HAR HAR H 0 1 N N N 17.460 7.509 -23.818 3.664 -1.995 -0.202 HAR IPK 50 IPK HARA HARA H 0 0 N N N 18.355 7.937 -25.329 3.312 -1.174 1.338 HARA IPK 51 IPK HAS HAS H 0 1 N N N 21.386 -0.483 -20.083 -7.450 0.219 -0.828 HAS IPK 52 IPK HASA HASA H 0 0 N N N 22.955 0.027 -20.861 -6.084 0.539 -1.924 HASA IPK 53 IPK HBE HBE H 0 1 N N N 21.956 0.570 -22.761 -5.803 -0.246 1.011 HBE IPK 54 IPK H23 H23 H 0 1 N N N 19.537 11.373 -23.340 5.175 2.496 -1.211 H23 IPK 55 IPK H24 H24 H 0 1 N N N 21.021 14.136 -23.340 7.980 3.313 -1.005 H24 IPK 56 IPK H25 H25 H 0 1 N N N 25.260 11.056 -23.340 8.311 -0.975 1.342 H25 IPK 57 IPK H26 H26 H 0 1 N N N 25.534 13.661 -23.340 10.249 0.477 1.012 H26 IPK 58 # 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 IPK OAA CAX DOUB N N 1 IPK CAB CAC DOUB Y N 2 IPK CAD CAB SING Y N 3 IPK CAD CAG DOUB Y N 4 IPK CAF CAC SING Y N 5 IPK CAG CAZ SING Y N 6 IPK CAI CAY DOUB Y N 7 IPK CAJ CAH DOUB Y N 8 IPK CAK CAI SING Y N 9 IPK CAK CBA DOUB Y N 10 IPK CAO CBE SING N N 11 IPK CAP CAN SING N N 12 IPK CAQ CAO SING N N 13 IPK CAQ NBF SING N N 14 IPK CAR SAW SING N N 15 IPK CAX CBA SING N N 16 IPK CAX NBF SING N N 17 IPK CAY CAH SING Y N 18 IPK CAY CAR SING N N 19 IPK CAZ CAF DOUB Y N 20 IPK CAZ CAS SING N N 21 IPK CBA CAJ SING Y N 22 IPK CBE CAN SING N N 23 IPK CBE CAS SING N N 24 IPK NBF CAP SING N N 25 IPK SAW C21 SING N N 26 IPK N2 C21 SING Y N 27 IPK C21 N3 DOUB Y N 28 IPK C22 N2 SING Y N 29 IPK N3 C23 SING Y N 30 IPK C24 C22 SING Y N 31 IPK C22 C23 DOUB Y N 32 IPK C23 C25 SING Y N 33 IPK N4 C24 DOUB Y N 34 IPK C25 C26 DOUB Y N 35 IPK N4 C26 SING Y N 36 IPK CAB HAB SING N N 37 IPK CAC HAC SING N N 38 IPK CAD HAD SING N N 39 IPK CAF HAF SING N N 40 IPK CAG HAG SING N N 41 IPK CAH HAH SING N N 42 IPK CAI HAI SING N N 43 IPK CAJ HAJ SING N N 44 IPK CAK HAK SING N N 45 IPK CAN HAN SING N N 46 IPK CAN HANA SING N N 47 IPK CAO HAO SING N N 48 IPK CAO HAOA SING N N 49 IPK CAP HAP SING N N 50 IPK CAP HAPA SING N N 51 IPK CAQ HAQ SING N N 52 IPK CAQ HAQA SING N N 53 IPK CAR HAR SING N N 54 IPK CAR HARA SING N N 55 IPK CAS HAS SING N N 56 IPK CAS HASA SING N N 57 IPK CBE HBE SING N N 58 IPK N2 H23 SING N N 59 IPK C24 H24 SING N N 60 IPK C25 H25 SING N N 61 IPK C26 H26 SING N N 62 # 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 IPK SMILES ACDLabs 11.02 "O=C(c1ccc(cc1)CSc3nc2ccncc2n3)N5CCC(Cc4ccccc4)CC5" IPK SMILES_CANONICAL CACTVS 3.352 "O=C(N1CCC(CC1)Cc2ccccc2)c3ccc(CSc4[nH]c5cnccc5n4)cc3" IPK SMILES CACTVS 3.352 "O=C(N1CCC(CC1)Cc2ccccc2)c3ccc(CSc4[nH]c5cnccc5n4)cc3" IPK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)CSc4[nH]c5cnccc5n4" IPK SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc(cc3)CSc4[nH]c5cnccc5n4" IPK InChI InChI 1.03 "InChI=1S/C26H26N4OS/c31-25(30-14-11-20(12-15-30)16-19-4-2-1-3-5-19)22-8-6-21(7-9-22)18-32-26-28-23-10-13-27-17-24(23)29-26/h1-10,13,17,20H,11-12,14-16,18H2,(H,28,29)" IPK InChIKey InChI 1.03 KFOSXSJIKYKUQH-UHFFFAOYSA-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 IPK "SYSTEMATIC NAME" ACDLabs 11.02 "(4-benzylpiperidin-1-yl){4-[(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)methyl]phenyl}methanone" IPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenyl]-[4-(phenylmethyl)piperidin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IPK "Create component" 2009-09-04 PDBJ IPK "Modify aromatic_flag" 2011-06-04 RCSB IPK "Modify descriptor" 2011-06-04 RCSB #