data_25P # _chem_comp.id 25P _chem_comp.name "4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _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 388.865 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25P _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 3FH7 _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 25P CAD CAD C 0 1 Y N N 24.586 87.333 -2.899 -4.316 0.019 -0.248 CAD 25P 1 25P CAC CAC C 0 1 Y N N 24.021 86.665 -3.977 -5.253 -0.217 -1.235 CAC 25P 2 25P CAB CAB C 0 1 Y N N 23.739 85.313 -3.861 -6.420 -0.896 -0.934 CAB 25P 3 25P CLAG CLAG CL 0 0 N N N 23.074 84.520 -5.214 -7.596 -1.192 -2.177 CLAG 25P 4 25P CAA CAA C 0 1 Y N N 23.991 84.589 -2.702 -6.652 -1.341 0.356 CAA 25P 5 25P CAF CAF C 0 1 Y N N 24.547 85.256 -1.618 -5.718 -1.106 1.346 CAF 25P 6 25P CAE CAE C 0 1 Y N N 24.844 86.623 -1.737 -4.547 -0.425 1.046 CAE 25P 7 25P OAH OAH O 0 1 N N N 25.373 87.303 -0.706 -3.626 -0.194 2.019 OAH 25P 8 25P CAI CAI C 0 1 Y N N 26.583 86.935 -0.225 -2.462 0.412 1.665 CAI 25P 9 25P CAN CAN C 0 1 Y N N 27.731 86.939 -1.030 -2.424 1.785 1.476 CAN 25P 10 25P CAM CAM C 0 1 Y N N 28.966 86.583 -0.451 -1.241 2.401 1.117 CAM 25P 11 25P CAJ CAJ C 0 1 Y N N 26.665 86.609 1.121 -1.310 -0.343 1.499 CAJ 25P 12 25P CAK CAK C 0 1 Y N N 27.889 86.266 1.701 -0.127 0.272 1.140 CAK 25P 13 25P CAL CAL C 0 1 Y N N 29.044 86.241 0.907 -0.090 1.645 0.946 CAL 25P 14 25P OAO OAO O 0 1 N N N 30.215 85.898 1.510 1.074 2.251 0.592 OAO 25P 15 25P CAP CAP C 0 1 N N N 31.199 85.334 0.658 2.220 1.412 0.432 CAP 25P 16 25P CAQ CAQ C 0 1 N N S 32.080 84.714 1.738 3.426 2.266 0.036 CAQ 25P 17 25P CAR CAR C 0 1 N N N 32.738 85.780 2.602 3.109 3.057 -1.250 CAR 25P 18 25P CAS CAS C 0 1 N N N 34.070 85.158 2.939 4.451 3.012 -2.028 CAS 25P 19 25P CAT CAT C 0 1 N N N 34.449 84.473 1.647 4.972 1.598 -1.670 CAT 25P 20 25P NAU NAU N 0 1 N N N 33.183 83.861 1.213 4.580 1.397 -0.259 NAU 25P 21 25P CAV CAV C 0 1 N N N 33.161 83.665 -0.232 4.258 -0.013 0.002 CAV 25P 22 25P CAW CAW C 0 1 N N N 33.816 82.329 -0.497 5.526 -0.858 -0.132 CAW 25P 23 25P CAX CAX C 0 1 N N N 35.217 82.570 -1.057 5.191 -2.326 0.140 CAX 25P 24 25P CAY CAY C 0 1 N N N 35.182 83.063 -2.490 6.440 -3.159 0.008 CAY 25P 25 25P OBA OBA O -1 1 N N N 34.168 82.777 -3.180 7.500 -2.628 -0.277 OBA 25P 26 25P OAZ OAZ O 0 1 N N N 36.198 83.655 -2.883 6.390 -4.365 0.186 OAZ 25P 27 25P HAD HAD H 0 1 N N N 24.820 88.385 -2.965 -3.403 0.545 -0.484 HAD 25P 28 25P HAC HAC H 0 1 N N N 23.804 87.192 -4.894 -5.074 0.129 -2.242 HAC 25P 29 25P HAA HAA H 0 1 N N N 23.761 83.535 -2.646 -7.564 -1.871 0.588 HAA 25P 30 25P HAF HAF H 0 1 N N N 24.748 84.730 -0.696 -5.899 -1.453 2.353 HAF 25P 31 25P HAN HAN H 0 1 N N N 27.670 87.210 -2.074 -3.320 2.373 1.609 HAN 25P 32 25P HAM HAM H 0 1 N N N 29.859 86.574 -1.058 -1.212 3.470 0.969 HAM 25P 33 25P HAJ HAJ H 0 1 N N N 25.772 86.620 1.728 -1.338 -1.412 1.651 HAJ 25P 34 25P HAK HAK H 0 1 N N N 27.945 86.022 2.752 0.770 -0.315 1.010 HAK 25P 35 25P HAP HAP H 0 1 N N N 30.795 84.600 -0.054 2.429 0.901 1.372 HAP 25P 36 25P HAPA HAPA H 0 0 N N N 31.700 86.034 -0.027 2.025 0.675 -0.346 HAPA 25P 37 25P HAQ HAQ H 0 1 N N N 31.383 84.088 2.315 3.674 2.954 0.844 HAQ 25P 38 25P HAR HAR H 0 1 N N N 32.856 86.730 2.060 2.318 2.569 -1.818 HAR 25P 39 25P HARA HARA H 0 0 N N N 32.146 86.045 3.490 2.836 4.085 -1.013 HARA 25P 40 25P HAS HAS H 0 1 N N N 34.812 85.915 3.234 4.284 3.107 -3.101 HAS 25P 41 25P HASA HASA H 0 0 N N N 34.025 84.472 3.798 5.135 3.783 -1.671 HASA 25P 42 25P HAT HAT H 0 1 N N N 34.830 85.189 0.904 4.502 0.848 -2.306 HAT 25P 43 25P HATA HATA H 0 0 N N N 35.261 83.742 1.769 6.057 1.557 -1.772 HATA 25P 44 25P HAV HAV H 0 1 N N N 32.126 83.666 -0.604 3.859 -0.113 1.011 HAV 25P 45 25P HAVA HAVA H 0 0 N N N 33.695 84.476 -0.749 3.516 -0.355 -0.719 HAVA 25P 46 25P HAW HAW H 0 1 N N N 33.885 81.757 0.440 5.925 -0.758 -1.141 HAW 25P 47 25P HAWA HAWA H 0 0 N N N 33.218 81.757 -1.221 6.269 -0.516 0.588 HAWA 25P 48 25P HAX HAX H 0 1 N N N 35.717 83.329 -0.437 4.792 -2.427 1.149 HAX 25P 49 25P HAXA HAXA H 0 0 N N N 35.759 81.613 -1.040 4.448 -2.669 -0.581 HAXA 25P 50 # 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 25P CAD CAC DOUB Y N 1 25P CAD CAE SING Y N 2 25P CAC CAB SING Y N 3 25P CAB CLAG SING N N 4 25P CAB CAA DOUB Y N 5 25P CAA CAF SING Y N 6 25P CAF CAE DOUB Y N 7 25P CAE OAH SING N N 8 25P OAH CAI SING N N 9 25P CAI CAN DOUB Y N 10 25P CAI CAJ SING Y N 11 25P CAN CAM SING Y N 12 25P CAM CAL DOUB Y N 13 25P CAJ CAK DOUB Y N 14 25P CAK CAL SING Y N 15 25P CAL OAO SING N N 16 25P OAO CAP SING N N 17 25P CAP CAQ SING N N 18 25P CAQ CAR SING N N 19 25P CAQ NAU SING N N 20 25P CAR CAS SING N N 21 25P CAS CAT SING N N 22 25P CAT NAU SING N N 23 25P NAU CAV SING N N 24 25P CAV CAW SING N N 25 25P CAW CAX SING N N 26 25P CAX CAY SING N N 27 25P CAY OBA SING N N 28 25P CAY OAZ DOUB N N 29 25P CAD HAD SING N N 30 25P CAC HAC SING N N 31 25P CAA HAA SING N N 32 25P CAF HAF SING N N 33 25P CAN HAN SING N N 34 25P CAM HAM SING N N 35 25P CAJ HAJ SING N N 36 25P CAK HAK SING N N 37 25P CAP HAP SING N N 38 25P CAP HAPA SING N N 39 25P CAQ HAQ SING N N 40 25P CAR HAR SING N N 41 25P CAR HARA SING N N 42 25P CAS HAS SING N N 43 25P CAS HASA SING N N 44 25P CAT HAT SING N N 45 25P CAT HATA SING N N 46 25P CAV HAV SING N N 47 25P CAV HAVA SING N N 48 25P CAW HAW SING N N 49 25P CAW HAWA SING N N 50 25P CAX HAX SING N N 51 25P CAX HAXA SING N N 52 # 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 25P SMILES ACDLabs 10.04 "Clc3ccc(Oc2ccc(OCC1N(CCCC([O-])=O)CCC1)cc2)cc3" 25P SMILES_CANONICAL CACTVS 3.341 "[O-]C(=O)CCCN1CCC[C@H]1COc2ccc(Oc3ccc(Cl)cc3)cc2" 25P SMILES CACTVS 3.341 "[O-]C(=O)CCCN1CCC[CH]1COc2ccc(Oc3ccc(Cl)cc3)cc2" 25P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1OC[C@@H]2CCC[N@@]2CCCC(=O)[O-])Oc3ccc(cc3)Cl" 25P SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1OCC2CCCN2CCCC(=O)[O-])Oc3ccc(cc3)Cl" 25P InChI InChI 1.03 "InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/p-1/t17-/m0/s1" 25P InChIKey InChI 1.03 PVCTYSQBVIGZRU-KRWDZBQOSA-M # 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 25P "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidin-1-yl]butanoate" 25P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(1R,2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 25P "Create component" 2008-12-11 RCSB 25P "Modify aromatic_flag" 2011-06-04 RCSB 25P "Modify descriptor" 2011-06-04 RCSB #