data_71Q # _chem_comp.id 71Q _chem_comp.name "N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Cl F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-12 _chem_comp.pdbx_modified_date 2016-10-21 _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 415.794 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 71Q _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 5SYM _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 71Q N1 N1 N 0 1 N N N -8.501 -10.619 -2.661 -1.545 1.337 1.097 N1 71Q 1 71Q C3 C1 C 0 1 Y N N -13.533 -14.405 -1.664 4.234 -1.069 0.046 C3 71Q 2 71Q N2 N2 N 0 1 N N N -8.194 -8.256 -4.195 -4.128 0.297 0.997 N2 71Q 3 71Q C4 C2 C 0 1 N N N -13.890 -15.818 -1.323 4.306 -2.477 0.578 C4 71Q 4 71Q C9 C3 C 0 1 N N N -7.621 -9.545 -2.211 -2.663 2.154 1.587 C9 71Q 5 71Q C8 C4 C 0 1 N N N -8.130 -11.902 -2.075 -0.381 2.175 0.777 C8 71Q 6 71Q C7 C5 C 0 1 N N N -9.302 -12.862 -2.016 0.814 1.296 0.515 C7 71Q 7 71Q C6 C6 C 0 1 Y N N -11.845 -12.715 -2.112 3.091 1.033 -0.123 C6 71Q 8 71Q C5 C7 C 0 1 Y N N -12.197 -14.037 -1.830 3.158 -0.265 0.367 C5 71Q 9 71Q C10 C8 C 0 1 N N N -8.120 -8.226 -2.731 -3.786 1.234 2.078 C10 71Q 10 71Q C12 C9 C 0 1 Y N N -7.761 -7.251 -6.402 -5.712 -0.703 -0.563 C12 71Q 11 71Q C13 C10 C 0 1 Y N N -8.007 -6.295 -7.336 -6.959 -1.062 -0.988 C13 71Q 12 71Q C14 C11 C 0 1 Y N N -7.691 -6.870 -8.598 -6.782 -1.860 -2.129 C14 71Q 13 71Q C15 C12 C 0 1 Y N N -7.278 -8.111 -8.367 -5.452 -1.951 -2.349 C15 71Q 14 71Q C16 C13 C 0 1 N N N -8.980 -9.382 -4.707 -3.039 -0.458 0.361 C16 71Q 15 71Q C17 C14 C 0 1 N N N -8.481 -10.679 -4.121 -1.945 0.528 -0.062 C17 71Q 16 71Q N N3 N 0 1 N N N -10.508 -12.271 -2.199 2.002 1.850 0.200 N 71Q 17 71Q C C15 C 0 1 Y N N -12.868 -11.773 -2.260 4.109 1.518 -0.935 C 71Q 18 71Q O O1 O 0 1 Y N N -7.312 -8.392 -7.019 -4.811 -1.248 -1.406 O 71Q 19 71Q CL CL1 CL 0 0 N N N -12.481 -10.129 -2.681 4.031 3.140 -1.550 CL 71Q 20 71Q C1 C16 C 0 1 Y N N -14.195 -12.132 -2.109 5.186 0.710 -1.247 C1 71Q 21 71Q O1 O2 O 0 1 N N N -7.490 -6.139 -4.381 -6.306 0.682 1.210 O1 71Q 22 71Q C2 C17 C 0 1 Y N N -14.522 -13.441 -1.810 5.248 -0.581 -0.758 C2 71Q 23 71Q O2 O3 O 0 1 N N N -9.124 -14.057 -1.803 0.707 0.090 0.587 O2 71Q 24 71Q C11 C18 C 0 1 N N N -7.783 -7.199 -4.919 -5.406 0.134 0.601 C11 71Q 25 71Q F F1 F 0 1 N N N -13.172 -16.720 -1.993 3.655 -2.542 1.814 F 71Q 26 71Q F1 F2 F 0 1 N N N -13.731 -16.099 -0.029 3.686 -3.348 -0.323 F1 71Q 27 71Q F2 F3 F 0 1 N N N -15.159 -16.117 -1.583 5.646 -2.847 0.737 F2 71Q 28 71Q H7 H2 H 0 1 N N N -6.603 -9.725 -2.588 -2.321 2.781 2.411 H7 71Q 29 71Q H6 H3 H 0 1 N N N -7.606 -9.522 -1.111 -3.035 2.784 0.780 H6 71Q 30 71Q H5 H4 H 0 1 N N N -7.333 -12.353 -2.684 -0.596 2.772 -0.110 H5 71Q 31 71Q H4 H5 H 0 1 N N N -7.759 -11.731 -1.053 -0.169 2.837 1.617 H4 71Q 32 71Q H2 H6 H 0 1 N N N -11.424 -14.786 -1.739 2.368 -0.645 0.998 H2 71Q 33 71Q H9 H7 H 0 1 N N N -7.431 -7.428 -2.418 -4.661 1.830 2.336 H9 71Q 34 71Q H8 H8 H 0 1 N N N -9.121 -8.028 -2.320 -3.448 0.678 2.952 H8 71Q 35 71Q H10 H9 H 0 1 N N N -8.371 -5.294 -7.155 -7.899 -0.786 -0.534 H10 71Q 36 71Q H11 H10 H 0 1 N N N -7.772 -6.389 -9.561 -7.563 -2.318 -2.719 H11 71Q 37 71Q H12 H11 H 0 1 N N N -6.959 -8.805 -9.131 -4.984 -2.498 -3.154 H12 71Q 38 71Q H13 H12 H 0 1 N N N -10.036 -9.242 -4.432 -2.629 -1.178 1.070 H13 71Q 39 71Q H14 H13 H 0 1 N N N -8.888 -9.420 -5.803 -3.419 -0.981 -0.517 H14 71Q 40 71Q H15 H14 H 0 1 N N N -9.128 -11.502 -4.459 -2.327 1.181 -0.847 H15 71Q 41 71Q H16 H15 H 0 1 N N N -7.451 -10.858 -4.462 -1.082 -0.024 -0.436 H16 71Q 42 71Q H17 H16 H 0 1 N N N -10.434 -11.306 -2.452 2.102 2.815 0.198 H17 71Q 43 71Q H18 H17 H 0 1 N N N -14.973 -11.392 -2.224 5.978 1.087 -1.878 H18 71Q 44 71Q H1 H18 H 0 1 N N N -15.559 -13.718 -1.688 6.091 -1.211 -1.003 H1 71Q 45 # 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 71Q C14 C15 DOUB Y N 1 71Q C14 C13 SING Y N 2 71Q C15 O SING Y N 3 71Q C13 C12 DOUB Y N 4 71Q O C12 SING Y N 5 71Q C12 C11 SING N N 6 71Q C11 O1 DOUB N N 7 71Q C11 N2 SING N N 8 71Q C16 N2 SING N N 9 71Q C16 C17 SING N N 10 71Q N2 C10 SING N N 11 71Q C17 N1 SING N N 12 71Q C10 C9 SING N N 13 71Q CL C SING N N 14 71Q N1 C9 SING N N 15 71Q N1 C8 SING N N 16 71Q C C6 DOUB Y N 17 71Q C C1 SING Y N 18 71Q N C6 SING N N 19 71Q N C7 SING N N 20 71Q C6 C5 SING Y N 21 71Q C1 C2 DOUB Y N 22 71Q C8 C7 SING N N 23 71Q C7 O2 DOUB N N 24 71Q F C4 SING N N 25 71Q C5 C3 DOUB Y N 26 71Q C2 C3 SING Y N 27 71Q C3 C4 SING N N 28 71Q F2 C4 SING N N 29 71Q C4 F1 SING N N 30 71Q C9 H7 SING N N 31 71Q C9 H6 SING N N 32 71Q C8 H5 SING N N 33 71Q C8 H4 SING N N 34 71Q C5 H2 SING N N 35 71Q C10 H9 SING N N 36 71Q C10 H8 SING N N 37 71Q C13 H10 SING N N 38 71Q C14 H11 SING N N 39 71Q C15 H12 SING N N 40 71Q C16 H13 SING N N 41 71Q C16 H14 SING N N 42 71Q C17 H15 SING N N 43 71Q C17 H16 SING N N 44 71Q N H17 SING N N 45 71Q C1 H18 SING N N 46 71Q C2 H1 SING N N 47 # 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 71Q SMILES ACDLabs 12.01 "N1(CCN(CC1)C(c2ccco2)=O)CC(=O)Nc3cc(C(F)(F)F)ccc3Cl" 71Q InChI InChI 1.03 "InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)" 71Q InChIKey InChI 1.03 OXKNHBBDOIMFFQ-UHFFFAOYSA-N 71Q SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1" 71Q SMILES CACTVS 3.385 "FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1" 71Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(oc1)C(=O)N2CCN(CC2)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F" 71Q SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(oc1)C(=O)N2CCN(CC2)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F" # 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 71Q "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide" 71Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 71Q "Create component" 2016-08-12 RCSB 71Q "Initial release" 2016-10-26 RCSB #