data_27P # _chem_comp.id 27P _chem_comp.name "1-[2-(4-benzylphenoxy)ethyl]pyrrolidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-11 _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 281.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 27P _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 ? _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 27P CAR CAR C 0 1 N N N 33.301 85.373 2.166 -6.138 0.756 -0.316 CAR 27P 1 27P CAS CAS C 0 1 N N N 34.181 84.624 1.173 -6.810 -0.603 -0.024 CAS 27P 2 27P CAU CAU C 0 1 N N N 33.195 83.676 0.481 -5.669 -1.639 -0.098 CAU 27P 3 27P CAT CAT C 0 1 N N N 31.796 84.186 0.890 -4.404 -0.818 -0.430 CAT 27P 4 27P NAA NAA N 0 1 N N N 32.017 85.523 1.480 -4.712 0.554 0.048 NAA 27P 5 27P CAB CAB C 0 1 N N N 31.019 85.920 2.495 -3.854 1.547 -0.613 CAB 27P 6 27P CAC CAC C 0 1 N N N 29.576 85.894 2.005 -2.442 1.471 -0.029 CAC 27P 7 27P OAD OAD O 0 1 N N N 29.573 86.738 0.856 -1.864 0.202 -0.344 OAD 27P 8 27P CAE CAE C 0 1 Y N N 28.398 86.908 0.186 -0.602 -0.029 0.105 CAE 27P 9 27P CAJ CAJ C 0 1 Y N N 28.403 87.583 -1.029 0.020 -1.239 -0.164 CAJ 27P 10 27P CAI CAI C 0 1 Y N N 27.223 87.767 -1.738 1.302 -1.472 0.293 CAI 27P 11 27P CAF CAF C 0 1 Y N N 27.188 86.426 0.682 0.068 0.947 0.828 CAF 27P 12 27P CAG CAG C 0 1 Y N N 26.007 86.620 -0.029 1.350 0.709 1.283 CAG 27P 13 27P CAH CAH C 0 1 Y N N 26.025 87.285 -1.242 1.966 -0.500 1.018 CAH 27P 14 27P CAK CAK C 0 1 N N N 24.717 87.520 -2.023 3.365 -0.757 1.516 CAK 27P 15 27P CAL CAL C 0 1 Y N N 24.297 86.386 -2.968 4.359 -0.304 0.478 CAL 27P 16 27P CAM CAM C 0 1 Y N N 23.961 86.675 -4.278 4.838 0.993 0.499 CAM 27P 17 27P CAN CAN C 0 1 Y N N 23.577 85.687 -5.178 5.749 1.408 -0.453 CAN 27P 18 27P CAO CAO C 0 1 Y N N 23.481 84.368 -4.753 6.182 0.527 -1.426 CAO 27P 19 27P CAP CAP C 0 1 Y N N 23.794 84.071 -3.429 5.704 -0.770 -1.446 CAP 27P 20 27P CAQ CAQ C 0 1 Y N N 24.190 85.060 -2.536 4.796 -1.186 -0.491 CAQ 27P 21 27P HAR HAR H 0 1 N N N 33.187 84.806 3.102 -6.229 1.005 -1.373 HAR 27P 22 27P HARA HARA H 0 0 N N N 33.733 86.342 2.455 -6.581 1.538 0.300 HARA 27P 23 27P HAS HAS H 0 1 N N N 34.657 85.309 0.456 -7.253 -0.600 0.972 HAS 27P 24 27P HASA HASA H 0 0 N N N 35.019 84.097 1.653 -7.568 -0.820 -0.776 HASA 27P 25 27P HAU HAU H 0 1 N N N 33.321 83.705 -0.611 -5.552 -2.144 0.860 HAU 27P 26 27P HAUA HAUA H 0 0 N N N 33.354 82.629 0.778 -5.867 -2.364 -0.888 HAUA 27P 27 27P HAT HAT H 0 1 N N N 31.133 84.250 0.015 -3.540 -1.221 0.101 HAT 27P 28 27P HATA HATA H 0 0 N N N 31.308 83.504 1.602 -4.223 -0.815 -1.505 HATA 27P 29 27P HAB HAB H 0 1 N N N 31.101 85.220 3.340 -3.817 1.339 -1.683 HAB 27P 30 27P HABA HABA H 0 0 N N N 31.242 86.962 2.767 -4.262 2.545 -0.451 HABA 27P 31 27P HAC HAC H 0 1 N N N 29.263 84.872 1.747 -1.829 2.265 -0.456 HAC 27P 32 27P HACA HACA H 0 0 N N N 28.869 86.237 2.775 -2.490 1.590 1.053 HACA 27P 33 27P HAJ HAJ H 0 1 N N N 29.331 87.967 -1.425 -0.498 -1.999 -0.731 HAJ 27P 34 27P HAI HAI H 0 1 N N N 27.241 88.290 -2.683 1.787 -2.414 0.084 HAI 27P 35 27P HAF HAF H 0 1 N N N 27.166 85.899 1.624 -0.413 1.892 1.035 HAF 27P 36 27P HAG HAG H 0 1 N N N 25.073 86.250 0.368 1.872 1.469 1.846 HAG 27P 37 27P HAK HAK H 0 1 N N N 23.911 87.652 -1.286 3.529 -0.204 2.442 HAK 27P 38 27P HAKA HAKA H 0 0 N N N 24.896 88.398 -2.661 3.494 -1.823 1.703 HAKA 27P 39 27P HAM HAM H 0 1 N N N 23.998 87.701 -4.613 4.499 1.681 1.259 HAM 27P 40 27P HAN HAN H 0 1 N N N 23.354 85.944 -6.203 6.123 2.422 -0.438 HAN 27P 41 27P HAO HAO H 0 1 N N N 23.170 83.590 -5.435 6.894 0.852 -2.171 HAO 27P 42 27P HAP HAP H 0 1 N N N 23.728 83.048 -3.088 6.043 -1.458 -2.207 HAP 27P 43 27P HAQ HAQ H 0 1 N N N 24.415 84.805 -1.511 4.425 -2.201 -0.505 HAQ 27P 44 # 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 27P CAR CAS SING N N 1 27P CAR NAA SING N N 2 27P CAS CAU SING N N 3 27P CAU CAT SING N N 4 27P CAT NAA SING N N 5 27P NAA CAB SING N N 6 27P CAB CAC SING N N 7 27P CAC OAD SING N N 8 27P OAD CAE SING N N 9 27P CAE CAJ DOUB Y N 10 27P CAE CAF SING Y N 11 27P CAJ CAI SING Y N 12 27P CAI CAH DOUB Y N 13 27P CAF CAG DOUB Y N 14 27P CAG CAH SING Y N 15 27P CAH CAK SING N N 16 27P CAK CAL SING N N 17 27P CAL CAM DOUB Y N 18 27P CAL CAQ SING Y N 19 27P CAM CAN SING Y N 20 27P CAN CAO DOUB Y N 21 27P CAO CAP SING Y N 22 27P CAP CAQ DOUB Y N 23 27P CAR HAR SING N N 24 27P CAR HARA SING N N 25 27P CAS HAS SING N N 26 27P CAS HASA SING N N 27 27P CAU HAU SING N N 28 27P CAU HAUA SING N N 29 27P CAT HAT SING N N 30 27P CAT HATA SING N N 31 27P CAB HAB SING N N 32 27P CAB HABA SING N N 33 27P CAC HAC SING N N 34 27P CAC HACA SING N N 35 27P CAJ HAJ SING N N 36 27P CAI HAI SING N N 37 27P CAF HAF SING N N 38 27P CAG HAG SING N N 39 27P CAK HAK SING N N 40 27P CAK HAKA SING N N 41 27P CAM HAM SING N N 42 27P CAN HAN SING N N 43 27P CAO HAO SING N N 44 27P CAP HAP SING N N 45 27P CAQ HAQ SING N N 46 # 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 27P SMILES ACDLabs 10.04 "O(c1ccc(cc1)Cc2ccccc2)CCN3CCCC3" 27P SMILES_CANONICAL CACTVS 3.341 "C1CCN(C1)CCOc2ccc(Cc3ccccc3)cc2" 27P SMILES CACTVS 3.341 "C1CCN(C1)CCOc2ccc(Cc3ccccc3)cc2" 27P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2ccc(cc2)OCCN3CCCC3" 27P SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2ccc(cc2)OCCN3CCCC3" 27P InChI InChI 1.03 "InChI=1S/C19H23NO/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2" 27P InChIKey InChI 1.03 JQTXWEHBUDESJC-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 27P "SYSTEMATIC NAME" ACDLabs 10.04 "1-[2-(4-benzylphenoxy)ethyl]pyrrolidine" 27P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[2-[4-(phenylmethyl)phenoxy]ethyl]pyrrolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 27P "Create component" 2008-12-11 RCSB 27P "Modify aromatic_flag" 2011-06-04 RCSB 27P "Modify descriptor" 2011-06-04 RCSB #