data_41F # _chem_comp.id 41F _chem_comp.name "N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N5 O 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 339.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41F _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 4XJL _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 41F CAI C1 C 0 1 Y N N -10.610 -4.973 -17.579 -3.120 0.956 -0.605 CAI 41F 1 41F CAU C2 C 0 1 Y N N -9.440 -4.902 -16.874 -4.450 0.983 -0.145 CAU 41F 2 41F NAO N1 N 0 1 Y N N -9.181 -5.165 -15.578 -5.360 1.963 -0.096 NAO 41F 3 41F NAN N2 N 0 1 Y N N -7.901 -4.996 -15.204 -6.518 1.733 0.376 NAN 41F 4 41F SAQ S1 S 0 1 Y N N -7.074 -4.501 -16.554 -6.638 0.239 0.832 SAQ 41F 5 41F CAV C3 C 0 1 Y N N -8.294 -4.518 -17.502 -4.993 -0.209 0.377 CAV 41F 6 41F CAH C4 C 0 1 Y N N -8.243 -4.201 -18.770 -4.248 -1.373 0.437 CAH 41F 7 41F CAG C5 C 0 1 Y N N -9.378 -4.251 -19.505 -2.957 -1.378 -0.016 CAG 41F 8 41F CAS C6 C 0 1 Y N N -10.569 -4.609 -18.937 -2.396 -0.215 -0.542 CAS 41F 9 41F NAP N3 N 0 1 N N N -11.481 -4.617 -19.898 -1.073 -0.233 -1.003 NAP 41F 10 41F CAR C7 C 0 1 N N N -12.731 -4.147 -19.921 -0.186 -1.098 -0.472 CAR 41F 11 41F OAA O1 O 0 1 N N N -13.319 -3.650 -18.965 -0.567 -1.970 0.286 OAA 41F 12 41F NAW N4 N 0 1 N N N -13.292 -4.309 -21.133 1.122 -0.997 -0.779 NAW 41F 13 41F CAK C8 C 0 1 N N N -12.433 -4.940 -22.176 2.079 -2.033 -0.361 CAK 41F 14 41F CAM C9 C 0 1 N N N -13.262 -5.722 -23.184 3.255 -1.353 0.347 CAM 41F 15 41F CAJ C10 C 0 1 N N N -14.693 -3.911 -21.426 1.630 0.151 -1.547 CAJ 41F 16 41F CAL C11 C 0 1 N N N -14.960 -3.789 -22.940 2.823 0.750 -0.794 CAL 41F 17 41F NAX N5 N 0 1 N N N -14.329 -4.876 -23.745 3.811 -0.310 -0.525 NAX 41F 18 41F CAT C12 C 0 1 Y N N -14.666 -5.074 -25.032 4.984 0.222 0.015 CAT 41F 19 41F CAE C13 C 0 1 Y N N -15.416 -6.193 -25.403 5.668 1.225 -0.659 CAE 41F 20 41F CAC C14 C 0 1 Y N N -15.753 -6.400 -26.739 6.828 1.749 -0.122 CAC 41F 21 41F CAB C15 C 0 1 Y N N -15.342 -5.488 -27.708 7.308 1.276 1.086 CAB 41F 22 41F CAD C16 C 0 1 Y N N -14.586 -4.369 -27.348 6.629 0.277 1.759 CAD 41F 23 41F CAF C17 C 0 1 Y N N -14.249 -4.160 -26.009 5.466 -0.248 1.230 CAF 41F 24 41F H1 H1 H 0 1 N N N -11.529 -5.296 -17.112 -2.670 1.849 -1.012 H1 41F 25 41F H2 H2 H 0 1 N N N -7.309 -3.904 -19.224 -4.684 -2.275 0.841 H2 41F 26 41F H3 H3 H 0 1 N N N -9.343 -4.004 -20.556 -2.375 -2.287 0.026 H3 41F 27 41F H4 H4 H 0 1 N N N -11.183 -5.048 -20.750 -0.795 0.376 -1.705 H4 41F 28 41F H5 H5 H 0 1 N N N -11.724 -5.625 -21.688 1.591 -2.727 0.323 H5 41F 29 41F H6 H6 H 0 1 N N N -11.877 -4.152 -22.705 2.438 -2.574 -1.237 H6 41F 30 41F H7 H7 H 0 1 N N N -13.715 -6.591 -22.683 2.908 -0.902 1.277 H7 41F 31 41F H8 H8 H 0 1 N N N -12.609 -6.068 -23.999 4.025 -2.092 0.566 H8 41F 32 41F H9 H9 H 0 1 N N N -14.891 -2.938 -20.952 1.950 -0.182 -2.534 H9 41F 33 41F H10 H10 H 0 1 N N N -15.371 -4.669 -21.007 0.845 0.899 -1.649 H10 41F 34 41F H11 H11 H 0 1 N N N -14.563 -2.824 -23.287 3.281 1.531 -1.401 H11 41F 35 41F H12 H12 H 0 1 N N N -16.047 -3.819 -23.105 2.481 1.175 0.149 H12 41F 36 41F H13 H13 H 0 1 N N N -15.736 -6.900 -24.652 5.294 1.595 -1.602 H13 41F 37 41F H14 H14 H 0 1 N N N -16.332 -7.266 -27.023 7.361 2.529 -0.646 H14 41F 38 41F H15 H15 H 0 1 N N N -15.609 -5.646 -28.743 8.217 1.684 1.501 H15 41F 39 41F H16 H16 H 0 1 N N N -14.263 -3.668 -28.103 7.006 -0.091 2.702 H16 41F 40 41F H17 H17 H 0 1 N N N -13.668 -3.295 -25.727 4.936 -1.028 1.757 H17 41F 41 # 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 41F CAB CAD DOUB Y N 1 41F CAB CAC SING Y N 2 41F CAD CAF SING Y N 3 41F CAC CAE DOUB Y N 4 41F CAF CAT DOUB Y N 5 41F CAE CAT SING Y N 6 41F CAT NAX SING N N 7 41F NAX CAM SING N N 8 41F NAX CAL SING N N 9 41F CAM CAK SING N N 10 41F CAL CAJ SING N N 11 41F CAK NAW SING N N 12 41F CAJ NAW SING N N 13 41F NAW CAR SING N N 14 41F CAR NAP SING N N 15 41F CAR OAA DOUB N N 16 41F NAP CAS SING N N 17 41F CAG CAS SING Y N 18 41F CAG CAH DOUB Y N 19 41F CAS CAI DOUB Y N 20 41F CAH CAV SING Y N 21 41F CAI CAU SING Y N 22 41F CAV CAU DOUB Y N 23 41F CAV SAQ SING Y N 24 41F CAU NAO SING Y N 25 41F SAQ NAN SING Y N 26 41F NAO NAN DOUB Y N 27 41F CAI H1 SING N N 28 41F CAH H2 SING N N 29 41F CAG H3 SING N N 30 41F NAP H4 SING N N 31 41F CAK H5 SING N N 32 41F CAK H6 SING N N 33 41F CAM H7 SING N N 34 41F CAM H8 SING N N 35 41F CAJ H9 SING N N 36 41F CAJ H10 SING N N 37 41F CAL H11 SING N N 38 41F CAL H12 SING N N 39 41F CAE H13 SING N N 40 41F CAC H14 SING N N 41 41F CAB H15 SING N N 42 41F CAD H16 SING N N 43 41F CAF H17 SING N N 44 # 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 41F SMILES ACDLabs 12.01 "O=C(N2CCN(c1ccccc1)CC2)Nc3cc4nnsc4cc3" 41F InChI InChI 1.03 "InChI=1S/C17H17N5OS/c23-17(18-13-6-7-16-15(12-13)19-20-24-16)22-10-8-21(9-11-22)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,18,23)" 41F InChIKey InChI 1.03 FFLVDHOMQBCRBY-UHFFFAOYSA-N 41F SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4" 41F SMILES CACTVS 3.385 "O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4" 41F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)nns4" 41F SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)nns4" # 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 41F "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide" 41F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1,2,3-benzothiadiazol-5-yl)-4-phenyl-piperazine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41F "Create component" 2015-01-09 RCSB 41F "Initial release" 2016-01-20 RCSB #