data_94Z # _chem_comp.id 94Z _chem_comp.name "3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-21 _chem_comp.pdbx_modified_date 2017-05-19 _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 398.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94Z _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 5NQE _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 94Z CAG C1 C 0 1 Y N N 4.219 11.427 24.751 6.768 -0.206 -0.347 CAG 94Z 1 94Z CAH C2 C 0 1 Y N N 4.667 10.470 25.694 7.878 0.438 0.165 CAH 94Z 2 94Z CAZ C3 C 0 1 Y N N 3.824 10.058 26.747 7.743 1.671 0.780 CAZ 94Z 3 94Z FBA F1 F 0 1 N N N 4.173 9.250 27.575 8.830 2.298 1.280 FBA 94Z 4 94Z CAY C4 C 0 1 Y N N 2.546 10.615 26.861 6.495 2.262 0.883 CAY 94Z 5 94Z CAX C5 C 0 1 Y N N 2.120 11.571 25.926 5.382 1.622 0.373 CAX 94Z 6 94Z CAW C6 C 0 1 Y N N 2.922 11.999 24.844 5.516 0.385 -0.245 CAW 94Z 7 94Z NAV N1 N 0 1 N N N 2.459 12.925 23.935 4.391 -0.264 -0.763 NAV 94Z 8 94Z CAF C7 C 0 1 N N N 0.974 13.205 23.860 3.177 0.534 -0.547 CAF 94Z 9 94Z CAE C8 C 0 1 N N N 0.574 14.219 22.735 2.002 -0.119 -1.283 CAE 94Z 10 94Z CAU C9 C 0 1 N N N 3.410 13.631 23.021 4.252 -1.611 -0.194 CAU 94Z 11 94Z CAT C10 C 0 1 N N N 2.879 14.990 22.608 3.121 -2.352 -0.915 CAT 94Z 12 94Z NAS N2 N 0 1 N N N 1.667 14.600 21.868 1.907 -1.524 -0.857 NAS 94Z 13 94Z CAR C11 C 0 1 N N N 1.736 14.612 20.521 0.739 -2.038 -0.425 CAR 94Z 14 94Z OBC O1 O 0 1 N N N 2.736 14.942 19.900 0.679 -3.199 -0.078 OBC 94Z 15 94Z CAQ C12 C 0 1 N N N 0.891 14.093 19.497 -0.493 -1.171 -0.373 CAQ 94Z 16 94Z CAP C13 C 0 1 N N N 0.905 12.791 18.901 -1.673 -1.993 0.149 CAP 94Z 17 94Z CAO C14 C 0 1 N N N 0.114 11.769 19.442 -2.905 -1.126 0.201 CAO 94Z 18 94Z OAD O2 O 0 1 N N N -0.387 11.856 20.503 -2.844 0.034 -0.147 OAD 94Z 19 94Z NAN N3 N 0 1 N N N 0.010 10.844 18.583 -4.073 -1.640 0.633 NAN 94Z 20 94Z CAM C15 C 0 1 Y N N -0.652 9.740 18.700 -5.193 -0.813 0.773 CAM 94Z 21 94Z CAL C16 C 0 1 Y N N -0.915 9.337 17.441 -5.402 0.227 -0.120 CAL 94Z 22 94Z CAC C17 C 0 1 Y N N -1.029 8.987 19.848 -6.098 -1.036 1.804 CAC 94Z 23 94Z CAB C18 C 0 1 Y N N -1.708 7.801 19.627 -7.206 -0.222 1.946 CAB 94Z 24 94Z CAA C19 C 0 1 Y N N -1.958 7.383 18.310 -7.421 0.818 1.065 CAA 94Z 25 94Z CAK C20 C 0 1 Y N N -1.548 8.163 17.211 -6.520 1.049 0.024 CAK 94Z 26 94Z CAJ C21 C 0 1 N N N -1.743 7.798 15.943 -6.751 2.159 -0.925 CAJ 94Z 27 94Z OAI O3 O 0 1 N N N -2.717 7.243 15.731 -5.965 2.358 -1.831 OAI 94Z 28 94Z NBB N4 N 0 1 N N N -0.846 8.027 15.022 -7.831 2.952 -0.784 NBB 94Z 29 94Z H1 H1 H 0 1 N N N 4.875 11.727 23.947 6.875 -1.165 -0.831 H1 94Z 30 94Z H2 H2 H 0 1 N N N 5.660 10.053 25.606 8.853 -0.022 0.086 H2 94Z 31 94Z H3 H3 H 0 1 N N N 1.891 10.311 27.664 6.391 3.224 1.363 H3 94Z 32 94Z H4 H4 H 0 1 N N N 1.135 11.999 26.038 4.409 2.084 0.454 H4 94Z 33 94Z H5 H5 H 0 1 N N N 0.650 13.616 24.828 2.957 0.581 0.520 H5 94Z 34 94Z H6 H6 H 0 1 N N N 0.452 12.255 23.672 3.331 1.543 -0.931 H6 94Z 35 94Z H7 H7 H 0 1 N N N 0.179 15.128 23.213 1.078 0.402 -1.034 H7 94Z 36 94Z H8 H8 H 0 1 N N N -0.212 13.758 22.118 2.172 -0.070 -2.359 H8 94Z 37 94Z H9 H9 H 0 1 N N N 3.562 13.018 22.120 5.186 -2.158 -0.322 H9 94Z 38 94Z H10 H10 H 0 1 N N N 4.371 13.765 23.539 4.017 -1.534 0.868 H10 94Z 39 94Z H11 H11 H 0 1 N N N 3.592 15.524 21.963 3.400 -2.521 -1.955 H11 94Z 40 94Z H12 H12 H 0 1 N N N 2.637 15.613 23.482 2.939 -3.309 -0.425 H12 94Z 41 94Z H13 H13 H 0 1 N N N 1.026 14.784 18.652 -0.315 -0.326 0.292 H13 94Z 42 94Z H14 H14 H 0 1 N N N -0.127 14.201 19.899 -0.721 -0.804 -1.374 H14 94Z 43 94Z H15 H15 H 0 1 N N N 1.946 12.438 18.932 -1.851 -2.838 -0.516 H15 94Z 44 94Z H16 H16 H 0 1 N N N 0.591 12.916 17.854 -1.445 -2.360 1.150 H16 94Z 45 94Z H17 H17 H 0 1 N N N 0.493 10.983 17.719 -4.138 -2.584 0.847 H17 94Z 46 94Z H18 H18 H 0 1 N N N -0.618 9.957 16.608 -4.702 0.400 -0.924 H18 94Z 47 94Z H19 H19 H 0 1 N N N -0.796 9.326 20.847 -5.935 -1.850 2.495 H19 94Z 48 94Z H20 H20 H 0 1 N N N -2.043 7.202 20.461 -7.906 -0.401 2.749 H20 94Z 49 94Z H21 H21 H 0 1 N N N -2.472 6.449 18.137 -8.288 1.452 1.179 H21 94Z 50 94Z H22 H22 H 0 1 N N N -0.999 7.711 14.086 -8.458 2.794 -0.060 H22 94Z 51 94Z H23 H23 H 0 1 N N N -0.006 8.518 15.253 -7.983 3.681 -1.406 H23 94Z 52 # 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 94Z NBB CAJ SING N N 1 94Z OAI CAJ DOUB N N 2 94Z CAJ CAK SING N N 3 94Z CAK CAL DOUB Y N 4 94Z CAK CAA SING Y N 5 94Z CAL CAM SING Y N 6 94Z CAA CAB DOUB Y N 7 94Z NAN CAM SING N N 8 94Z NAN CAO SING N N 9 94Z CAM CAC DOUB Y N 10 94Z CAP CAO SING N N 11 94Z CAP CAQ SING N N 12 94Z CAO OAD DOUB N N 13 94Z CAQ CAR SING N N 14 94Z CAB CAC SING Y N 15 94Z OBC CAR DOUB N N 16 94Z CAR NAS SING N N 17 94Z NAS CAT SING N N 18 94Z NAS CAE SING N N 19 94Z CAT CAU SING N N 20 94Z CAE CAF SING N N 21 94Z CAU NAV SING N N 22 94Z CAF NAV SING N N 23 94Z NAV CAW SING N N 24 94Z CAG CAW DOUB Y N 25 94Z CAG CAH SING Y N 26 94Z CAW CAX SING Y N 27 94Z CAH CAZ DOUB Y N 28 94Z CAX CAY DOUB Y N 29 94Z CAZ CAY SING Y N 30 94Z CAZ FBA SING N N 31 94Z CAG H1 SING N N 32 94Z CAH H2 SING N N 33 94Z CAY H3 SING N N 34 94Z CAX H4 SING N N 35 94Z CAF H5 SING N N 36 94Z CAF H6 SING N N 37 94Z CAE H7 SING N N 38 94Z CAE H8 SING N N 39 94Z CAU H9 SING N N 40 94Z CAU H10 SING N N 41 94Z CAT H11 SING N N 42 94Z CAT H12 SING N N 43 94Z CAQ H13 SING N N 44 94Z CAQ H14 SING N N 45 94Z CAP H15 SING N N 46 94Z CAP H16 SING N N 47 94Z NAN H17 SING N N 48 94Z CAL H18 SING N N 49 94Z CAC H19 SING N N 50 94Z CAB H20 SING N N 51 94Z CAA H21 SING N N 52 94Z NBB H22 SING N N 53 94Z NBB H23 SING N N 54 # 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 94Z InChI InChI 1.03 "InChI=1S/C21H23FN4O3/c22-16-4-6-18(7-5-16)25-10-12-26(13-11-25)20(28)9-8-19(27)24-17-3-1-2-15(14-17)21(23)29/h1-7,14H,8-13H2,(H2,23,29)(H,24,27)" 94Z InChIKey InChI 1.03 XOGWZMUISDMZAY-UHFFFAOYSA-N 94Z SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1" 94Z SMILES CACTVS 3.385 "NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(CC2)c3ccc(F)cc3)c1" 94Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(cc3)F)C(=O)N" 94Z SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(cc3)F)C(=O)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 94Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 94Z "Create component" 2017-04-21 RCSB 94Z "Initial release" 2017-05-24 RCSB #