data_41E # _chem_comp.id 41E _chem_comp.name "3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-09 _chem_comp.pdbx_modified_date 2016-01-15 _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 414.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41E _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 4XJM _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 41E CAB C1 C 0 1 N N N -14.753 -33.329 -28.685 6.241 -3.393 1.523 CAB 41E 1 41E CAU C2 C 0 1 N N N -15.726 -33.528 -29.854 6.368 -2.951 0.088 CAU 41E 2 41E OAC O1 O 0 1 N N N -16.911 -33.214 -29.730 6.916 -3.670 -0.722 OAC 41E 3 41E CAZ C3 C 0 1 Y N N -15.240 -34.002 -31.017 5.829 -1.657 -0.329 CAZ 41E 4 41E SAT S1 S 0 1 Y N N -16.179 -34.348 -32.353 5.012 -0.512 0.726 SAT 41E 5 41E CAI C4 C 0 1 Y N N -13.956 -34.260 -31.337 5.890 -1.149 -1.601 CAI 41E 6 41E CAJ C5 C 0 1 Y N N -13.780 -34.713 -32.608 5.318 0.083 -1.751 CAJ 41E 7 41E CBA C6 C 0 1 Y N N -14.921 -34.838 -33.312 4.780 0.609 -0.609 CBA 41E 8 41E CAW C7 C 0 1 N N N -15.078 -35.237 -34.594 4.110 1.917 -0.512 CAW 41E 9 41E OAE O2 O 0 1 N N N -15.754 -34.516 -35.330 4.599 2.892 -1.049 OAE 41E 10 41E NBC N1 N 0 1 N N N -14.532 -36.369 -35.090 2.955 2.033 0.173 NBC 41E 11 41E CAQ C8 C 0 1 N N N -13.722 -37.328 -34.285 2.395 0.883 0.896 CAQ 41E 12 41E CAO C9 C 0 1 N N N -12.480 -37.810 -35.035 0.947 0.673 0.441 CAO 41E 13 41E CAP C10 C 0 1 N N N -14.789 -36.697 -36.522 2.236 3.313 0.216 CAP 41E 14 41E CAN C11 C 0 1 N N N -13.503 -37.111 -37.231 0.790 3.082 -0.233 CAN 41E 15 41E CBB C12 C 0 1 N N N -12.829 -38.259 -36.461 0.164 1.975 0.627 CBB 41E 16 41E CAM C13 C 0 1 N N N -11.526 -38.675 -37.153 -1.291 1.764 0.206 CAM 41E 17 41E CAL C14 C 0 1 N N N -11.810 -39.391 -38.482 -1.951 0.751 1.144 CAL 41E 18 41E CAV C15 C 0 1 N N N -11.484 -38.440 -39.641 -3.385 0.543 0.729 CAV 41E 19 41E OAD O3 O 0 1 N N N -12.374 -38.071 -40.411 -3.835 1.146 -0.222 OAD 41E 20 41E NAR N2 N 0 1 N N N -10.179 -38.088 -39.699 -4.168 -0.313 1.416 NAR 41E 21 41E CAX C16 C 0 1 Y N N -9.660 -37.281 -40.641 -5.460 -0.599 0.961 CAX 41E 22 41E CAK C17 C 0 1 Y N N -8.481 -36.600 -40.333 -5.727 -0.625 -0.401 CAK 41E 23 41E CAG C18 C 0 1 Y N N -10.212 -37.134 -41.917 -6.476 -0.861 1.871 CAG 41E 24 41E CAF C19 C 0 1 Y N N -9.606 -36.300 -42.854 -7.750 -1.150 1.421 CAF 41E 25 41E CAH C20 C 0 1 Y N N -8.436 -35.613 -42.529 -8.017 -1.176 0.065 CAH 41E 26 41E CAY C21 C 0 1 Y N N -7.866 -35.758 -41.265 -7.007 -0.909 -0.848 CAY 41E 27 41E OAS O4 O 0 1 N N N -6.716 -35.074 -40.974 -7.272 -0.935 -2.181 OAS 41E 28 41E CAA C22 C 0 1 N N N -6.361 -35.100 -39.582 -8.611 -1.246 -2.571 CAA 41E 29 41E H1 H1 H 0 1 N N N -15.292 -32.898 -27.828 7.112 -3.055 2.085 H1 41E 30 41E H2 H2 H 0 1 N N N -14.322 -34.299 -28.397 5.339 -2.963 1.958 H2 41E 31 41E H3 H3 H 0 1 N N N -13.947 -32.646 -28.991 6.182 -4.480 1.565 H3 41E 32 41E H4 H4 H 0 1 N N N -13.139 -34.119 -30.645 6.353 -1.680 -2.419 H4 41E 33 41E H5 H5 H 0 1 N N N -12.809 -34.952 -33.017 5.294 0.601 -2.698 H5 41E 34 41E H6 H6 H 0 1 N N N -13.404 -36.831 -33.357 2.980 -0.009 0.674 H6 41E 35 41E H7 H7 H 0 1 N N N -14.347 -38.199 -34.039 2.419 1.079 1.968 H7 41E 36 41E H8 H8 H 0 1 N N N -12.039 -38.658 -34.490 0.934 0.388 -0.610 H8 41E 37 41E H9 H9 H 0 1 N N N -11.751 -36.988 -35.086 0.489 -0.115 1.038 H9 41E 38 41E H10 H10 H 0 1 N N N -15.207 -35.812 -37.024 2.245 3.704 1.233 H10 41E 39 41E H11 H11 H 0 1 N N N -15.512 -37.525 -36.577 2.719 4.026 -0.453 H11 41E 40 41E H12 H12 H 0 1 N N N -13.740 -37.446 -38.252 0.220 4.003 -0.114 H12 41E 41 41E H13 H13 H 0 1 N N N -12.819 -36.251 -37.277 0.778 2.778 -1.279 H13 41E 42 41E H14 H14 H 0 1 N N N -13.512 -39.120 -36.417 0.200 2.267 1.677 H14 41E 43 41E H15 H15 H 0 1 N N N -10.969 -39.354 -36.491 -1.827 2.712 0.261 H15 41E 44 41E H16 H16 H 0 1 N N N -10.922 -37.777 -37.350 -1.323 1.387 -0.816 H16 41E 45 41E H17 H17 H 0 1 N N N -12.871 -39.677 -38.527 -1.416 -0.197 1.089 H17 41E 46 41E H18 H18 H 0 1 N N N -11.183 -40.292 -38.557 -1.920 1.128 2.166 H18 41E 47 41E H19 H19 H 0 1 N N N -9.563 -38.450 -38.999 -3.836 -0.731 2.226 H19 41E 48 41E H20 H20 H 0 1 N N N -8.036 -36.726 -39.357 -4.938 -0.425 -1.111 H20 41E 49 41E H21 H21 H 0 1 N N N -11.113 -37.670 -42.178 -6.269 -0.841 2.931 H21 41E 50 41E H22 H22 H 0 1 N N N -10.043 -36.185 -43.835 -8.537 -1.359 2.130 H22 41E 51 41E H23 H23 H 0 1 N N N -7.971 -34.967 -43.259 -9.014 -1.402 -0.283 H23 41E 52 41E H24 H24 H 0 1 N N N -5.431 -34.532 -39.429 -9.292 -0.506 -2.151 H24 41E 53 41E H25 H25 H 0 1 N N N -7.169 -34.647 -38.989 -8.685 -1.234 -3.658 H25 41E 54 41E H26 H26 H 0 1 N N N -6.211 -36.141 -39.261 -8.877 -2.236 -2.200 H26 41E 55 # 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 41E CAF CAH DOUB Y N 1 41E CAF CAG SING Y N 2 41E CAH CAY SING Y N 3 41E CAG CAX DOUB Y N 4 41E CAY OAS SING N N 5 41E CAY CAK DOUB Y N 6 41E OAS CAA SING N N 7 41E CAX CAK SING Y N 8 41E CAX NAR SING N N 9 41E OAD CAV DOUB N N 10 41E NAR CAV SING N N 11 41E CAV CAL SING N N 12 41E CAL CAM SING N N 13 41E CAN CAP SING N N 14 41E CAN CBB SING N N 15 41E CAM CBB SING N N 16 41E CAP NBC SING N N 17 41E CBB CAO SING N N 18 41E OAE CAW DOUB N N 19 41E NBC CAW SING N N 20 41E NBC CAQ SING N N 21 41E CAO CAQ SING N N 22 41E CAW CBA SING N N 23 41E CBA CAJ DOUB Y N 24 41E CBA SAT SING Y N 25 41E CAJ CAI SING Y N 26 41E SAT CAZ SING Y N 27 41E CAI CAZ DOUB Y N 28 41E CAZ CAU SING N N 29 41E CAU OAC DOUB N N 30 41E CAU CAB SING N N 31 41E CAB H1 SING N N 32 41E CAB H2 SING N N 33 41E CAB H3 SING N N 34 41E CAI H4 SING N N 35 41E CAJ H5 SING N N 36 41E CAQ H6 SING N N 37 41E CAQ H7 SING N N 38 41E CAO H8 SING N N 39 41E CAO H9 SING N N 40 41E CAP H10 SING N N 41 41E CAP H11 SING N N 42 41E CAN H12 SING N N 43 41E CAN H13 SING N N 44 41E CBB H14 SING N N 45 41E CAM H15 SING N N 46 41E CAM H16 SING N N 47 41E CAL H17 SING N N 48 41E CAL H18 SING N N 49 41E NAR H19 SING N N 50 41E CAK H20 SING N N 51 41E CAG H21 SING N N 52 41E CAF H22 SING N N 53 41E CAH H23 SING N N 54 41E CAA H24 SING N N 55 41E CAA H25 SING N N 56 41E CAA H26 SING N N 57 # 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 41E SMILES ACDLabs 12.01 "O=C(c3sc(C(=O)N2CCC(CCC(=O)Nc1cccc(OC)c1)CC2)cc3)C" 41E InChI InChI 1.03 "InChI=1S/C22H26N2O4S/c1-15(25)19-7-8-20(29-19)22(27)24-12-10-16(11-13-24)6-9-21(26)23-17-4-3-5-18(14-17)28-2/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,26)" 41E InChIKey InChI 1.03 OBNZBEYJKWRWKQ-UHFFFAOYSA-N 41E SMILES_CANONICAL CACTVS 3.385 "COc1cccc(NC(=O)CCC2CCN(CC2)C(=O)c3sc(cc3)C(C)=O)c1" 41E SMILES CACTVS 3.385 "COc1cccc(NC(=O)CCC2CCN(CC2)C(=O)c3sc(cc3)C(C)=O)c1" 41E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)c1ccc(s1)C(=O)N2CCC(CC2)CCC(=O)Nc3cccc(c3)OC" 41E SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)c1ccc(s1)C(=O)N2CCC(CC2)CCC(=O)Nc3cccc(c3)OC" # 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 41E "SYSTEMATIC NAME" ACDLabs 12.01 "3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide" 41E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[1-(5-ethanoylthiophen-2-yl)carbonylpiperidin-4-yl]-N-(3-methoxyphenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41E "Create component" 2015-01-09 RCSB 41E "Initial release" 2016-01-20 RCSB #