data_PP0 # _chem_comp.id PP0 _chem_comp.name "ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H31 N3 O3" _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 397.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PP0 _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 3IW6 _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 PP0 CAA CAA C 0 1 N N N -27.376 0.205 6.216 6.761 -2.966 0.050 CAA PP0 1 PP0 CAB CAB C 0 1 N N N -24.635 -3.552 5.089 3.496 -1.202 -2.680 CAB PP0 2 PP0 CAC CAC C 0 1 N N N -20.520 0.516 5.420 1.495 0.618 2.357 CAC PP0 3 PP0 CAD CAD C 0 1 N N N -21.438 -4.295 6.929 1.848 2.094 -2.538 CAD PP0 4 PP0 OAE OAE O 0 1 N N N -23.506 0.979 4.915 3.700 -1.159 2.159 OAE PP0 5 PP0 OAF OAF O 0 1 N N N -18.656 -2.379 7.465 0.412 3.650 0.477 OAF PP0 6 PP0 CAG CAG C 0 1 Y N N -12.587 -6.068 2.360 -5.904 -3.206 -0.976 CAG PP0 7 PP0 CAH CAH C 0 1 Y N N -13.604 -6.887 2.868 -6.494 -1.984 -1.238 CAH PP0 8 PP0 CAI CAI C 0 1 Y N N -12.913 -4.789 1.895 -4.902 -3.301 -0.029 CAI PP0 9 PP0 CAJ CAJ C 0 1 Y N N -14.924 -6.428 2.910 -6.076 -0.855 -0.558 CAJ PP0 10 PP0 CAK CAK C 0 1 Y N N -14.239 -4.326 1.925 -4.488 -2.174 0.655 CAK PP0 11 PP0 CAL CAL C 0 1 N N N -26.130 0.404 5.319 5.695 -2.414 0.999 CAL PP0 12 PP0 CAM CAM C 0 1 N N N -24.079 -2.987 6.426 4.047 0.029 -1.957 CAM PP0 13 PP0 CAN CAN C 0 1 N N N -18.353 -3.108 2.983 -3.206 2.240 0.962 CAN PP0 14 PP0 CAO CAO C 0 1 N N N -16.536 -3.628 4.598 -2.326 0.056 0.381 CAO PP0 15 PP0 CAP CAP C 0 1 N N N -18.791 -1.962 3.894 -2.182 2.946 0.067 CAP PP0 16 PP0 CAQ CAQ C 0 1 N N N -16.856 -2.426 5.438 -1.266 0.673 -0.537 CAQ PP0 17 PP0 CAR CAR C 0 1 N N N -16.711 -4.687 2.471 -4.618 0.280 1.130 CAR PP0 18 PP0 OAS OAS O 0 1 N N N -25.043 -0.483 5.738 4.862 -1.460 0.289 OAS PP0 19 PP0 CAT CAT C 0 1 N N N -23.751 -0.090 5.480 3.866 -0.877 0.988 CAT PP0 20 PP0 CAU CAU C 0 1 N N N -19.113 -2.175 6.347 0.229 2.501 0.122 CAU PP0 21 PP0 CAV CAV C 0 1 Y N N -15.238 -5.153 2.441 -5.069 -0.949 0.384 CAV PP0 22 PP0 CAW CAW C 0 1 Y N N -21.236 -0.774 5.819 1.946 0.755 0.925 CAW PP0 23 PP0 CAX CAX C 0 1 Y N N -21.614 -2.859 6.469 2.099 1.404 -1.222 CAX PP0 24 PP0 CAY CAY C 0 1 Y N N -20.611 -1.938 6.211 1.377 1.594 -0.058 CAY PP0 25 PP0 CAZ CAZ C 0 1 Y N N -22.608 -1.035 5.857 2.985 0.096 0.335 CAZ PP0 26 PP0 NBA NBA N 0 1 N N N -16.909 -3.418 3.182 -3.515 0.919 0.399 NBA PP0 27 PP0 NBB NBB N 0 1 N N N -18.301 -2.180 5.270 -1.022 2.058 -0.107 NBB PP0 28 PP0 NBC NBC N 0 1 Y N N -22.788 -2.301 6.244 3.064 0.503 -0.979 NBC PP0 29 PP0 HAA HAA H 0 1 N N N -28.179 0.880 5.884 6.277 -3.462 -0.791 HAA PP0 30 PP0 HAAA HAAA H 0 0 N N N -27.719 -0.837 6.141 7.379 -2.147 -0.318 HAAA PP0 31 PP0 HAAB HAAB H 0 0 N N N -27.116 0.431 7.261 7.386 -3.682 0.583 HAAB PP0 32 PP0 HAB HAB H 0 1 N N N -25.596 -4.053 5.274 2.572 -0.937 -3.193 HAB PP0 33 PP0 HABA HABA H 0 0 N N N -24.783 -2.728 4.376 4.228 -1.554 -3.407 HABA PP0 34 PP0 HABB HABB H 0 0 N N N -23.919 -4.275 4.671 3.296 -1.990 -1.954 HABB PP0 35 PP0 HAC HAC H 0 1 N N N -20.377 1.147 6.310 2.023 1.344 2.975 HAC PP0 36 PP0 HACA HACA H 0 0 N N N -19.541 0.271 4.983 0.423 0.801 2.419 HACA PP0 37 PP0 HACB HACB H 0 0 N N N -21.127 1.058 4.680 1.714 -0.389 2.712 HACB PP0 38 PP0 HAD HAD H 0 1 N N N -21.433 -4.330 8.028 2.428 3.016 -2.582 HAD PP0 39 PP0 HADA HADA H 0 0 N N N -22.268 -4.907 6.547 2.147 1.437 -3.355 HADA PP0 40 PP0 HADB HADB H 0 0 N N N -20.485 -4.689 6.545 0.787 2.327 -2.629 HADB PP0 41 PP0 HAG HAG H 0 1 N N N -11.566 -6.419 2.328 -6.230 -4.088 -1.507 HAG PP0 42 PP0 HAH HAH H 0 1 N N N -13.367 -7.877 3.229 -7.280 -1.910 -1.975 HAH PP0 43 PP0 HAI HAI H 0 1 N N N -12.134 -4.149 1.508 -4.441 -4.257 0.176 HAI PP0 44 PP0 HAJ HAJ H 0 1 N N N -15.703 -7.063 3.307 -6.536 0.100 -0.763 HAJ PP0 45 PP0 HAK HAK H 0 1 N N N -14.483 -3.342 1.553 -3.704 -2.248 1.394 HAK PP0 46 PP0 HAL HAL H 0 1 N N N -26.398 0.176 4.277 5.077 -3.233 1.367 HAL PP0 47 PP0 HALA HALA H 0 0 N N N -25.793 1.448 5.399 6.179 -1.918 1.840 HALA PP0 48 PP0 HAM HAM H 0 1 N N N -24.805 -2.267 6.831 4.972 -0.235 -1.443 HAM PP0 49 PP0 HAMA HAMA H 0 0 N N N -23.937 -3.822 7.128 4.247 0.817 -2.682 HAMA PP0 50 PP0 HAN HAN H 0 1 N N N -18.516 -2.816 1.935 -2.793 2.122 1.963 HAN PP0 51 PP0 HANA HANA H 0 0 N N N -18.948 -4.002 3.220 -4.117 2.836 1.012 HANA PP0 52 PP0 HAO HAO H 0 1 N N N -17.096 -4.491 4.987 -2.599 -0.932 0.010 HAO PP0 53 PP0 HAOA HAOA H 0 0 N N N -15.455 -3.821 4.654 -1.925 -0.032 1.391 HAOA PP0 54 PP0 HAP HAP H 0 1 N N N -18.378 -1.018 3.510 -2.629 3.159 -0.904 HAP PP0 55 PP0 HAPA HAPA H 0 0 N N N -19.890 -1.911 3.906 -1.863 3.876 0.538 HAPA PP0 56 PP0 HAQ HAQ H 0 1 N N N -16.617 -2.618 6.494 -0.341 0.099 -0.466 HAQ PP0 57 PP0 HAQA HAQA H 0 0 N N N -16.274 -1.555 5.104 -1.623 0.663 -1.567 HAQA PP0 58 PP0 HAR HAR H 0 1 N N N -17.050 -4.555 1.433 -5.450 0.979 1.215 HAR PP0 59 PP0 HARA HARA H 0 0 N N N -17.305 -5.461 2.979 -4.278 -0.003 2.126 HARA PP0 60 # 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 PP0 CAL CAA SING N N 1 PP0 CAA HAA SING N N 2 PP0 CAA HAAA SING N N 3 PP0 CAA HAAB SING N N 4 PP0 CAB CAM SING N N 5 PP0 CAB HAB SING N N 6 PP0 CAB HABA SING N N 7 PP0 CAB HABB SING N N 8 PP0 CAC CAW SING N N 9 PP0 CAC HAC SING N N 10 PP0 CAC HACA SING N N 11 PP0 CAC HACB SING N N 12 PP0 CAX CAD SING N N 13 PP0 CAD HAD SING N N 14 PP0 CAD HADA SING N N 15 PP0 CAD HADB SING N N 16 PP0 OAE CAT DOUB N N 17 PP0 CAU OAF DOUB N N 18 PP0 CAI CAG DOUB Y N 19 PP0 CAG CAH SING Y N 20 PP0 CAG HAG SING N N 21 PP0 CAH CAJ DOUB Y N 22 PP0 CAH HAH SING N N 23 PP0 CAI CAK SING Y N 24 PP0 CAI HAI SING N N 25 PP0 CAV CAJ SING Y N 26 PP0 CAJ HAJ SING N N 27 PP0 CAK CAV DOUB Y N 28 PP0 CAK HAK SING N N 29 PP0 CAL OAS SING N N 30 PP0 CAL HAL SING N N 31 PP0 CAL HALA SING N N 32 PP0 NBC CAM SING N N 33 PP0 CAM HAM SING N N 34 PP0 CAM HAMA SING N N 35 PP0 CAN NBA SING N N 36 PP0 CAN CAP SING N N 37 PP0 CAN HAN SING N N 38 PP0 CAN HANA SING N N 39 PP0 NBA CAO SING N N 40 PP0 CAO CAQ SING N N 41 PP0 CAO HAO SING N N 42 PP0 CAO HAOA SING N N 43 PP0 CAP NBB SING N N 44 PP0 CAP HAP SING N N 45 PP0 CAP HAPA SING N N 46 PP0 NBB CAQ SING N N 47 PP0 CAQ HAQ SING N N 48 PP0 CAQ HAQA SING N N 49 PP0 CAV CAR SING N N 50 PP0 CAR NBA SING N N 51 PP0 CAR HAR SING N N 52 PP0 CAR HARA SING N N 53 PP0 CAT OAS SING N N 54 PP0 CAT CAZ SING N N 55 PP0 NBB CAU SING N N 56 PP0 CAY CAU SING N N 57 PP0 CAW CAZ DOUB Y N 58 PP0 CAW CAY SING Y N 59 PP0 CAY CAX DOUB Y N 60 PP0 NBC CAX SING Y N 61 PP0 CAZ NBC SING Y 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 PP0 SMILES ACDLabs 11.02 "O=C(OCC)c1c(c(c(n1CC)C)C(=O)N3CCN(Cc2ccccc2)CC3)C" PP0 SMILES_CANONICAL CACTVS 3.352 "CCOC(=O)c1n(CC)c(C)c(c1C)C(=O)N2CCN(CC2)Cc3ccccc3" PP0 SMILES CACTVS 3.352 "CCOC(=O)c1n(CC)c(C)c(c1C)C(=O)N2CCN(CC2)Cc3ccccc3" PP0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCn1c(c(c(c1C(=O)OCC)C)C(=O)N2CCN(CC2)Cc3ccccc3)C" PP0 SMILES "OpenEye OEToolkits" 1.7.0 "CCn1c(c(c(c1C(=O)OCC)C)C(=O)N2CCN(CC2)Cc3ccccc3)C" PP0 InChI InChI 1.03 "InChI=1S/C23H31N3O3/c1-5-26-18(4)20(17(3)21(26)23(28)29-6-2)22(27)25-14-12-24(13-15-25)16-19-10-8-7-9-11-19/h7-11H,5-6,12-16H2,1-4H3" PP0 InChIKey InChI 1.03 BEPDKTMMVYTHND-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 PP0 "SYSTEMATIC NAME" ACDLabs 11.02 "ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate" PP0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "ethyl 1-ethyl-3,5-dimethyl-4-[4-(phenylmethyl)piperazin-1-yl]carbonyl-pyrrole-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PP0 "Create component" 2009-09-04 PDBJ PP0 "Modify aromatic_flag" 2011-06-04 RCSB PP0 "Modify descriptor" 2011-06-04 RCSB #