data_5X0 # _chem_comp.id 5X0 _chem_comp.name "~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-01-08 _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 384.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5X0 _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 5FDZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5X0 CAN C1 C 0 1 N N N -0.657 9.568 76.345 -4.564 -1.938 -1.020 CAN 5X0 1 5X0 CAL C2 C 0 1 N N N -1.709 8.991 77.249 -5.193 -3.312 -0.775 CAL 5X0 2 5X0 OAS O1 O 0 1 N N N -2.913 8.750 76.501 -6.480 -3.146 -0.176 OAS 5X0 3 5X0 CAM C3 C 0 1 N N N -2.722 7.681 75.592 -6.452 -2.488 1.092 CAM 5X0 4 5X0 CAO C4 C 0 1 N N N -1.608 8.008 74.620 -5.874 -1.081 0.923 CAO 5X0 5 5X0 CBB C5 C 0 1 N N N -1.042 9.393 74.855 -4.474 -1.183 0.309 CBB 5X0 6 5X0 OAU O2 O 0 1 N N N 0.177 9.676 74.028 -3.956 0.129 0.079 OAU 5X0 7 5X0 CAZ C6 C 0 1 Y N N 0.326 9.270 72.700 -2.605 0.260 0.042 CAZ 5X0 8 5X0 CBA C7 C 0 1 Y N N 0.371 10.268 71.677 -2.026 1.532 -0.055 CBA 5X0 9 5X0 CAK C8 C 0 1 Y N N 0.558 9.821 70.351 -0.635 1.657 -0.093 CAK 5X0 10 5X0 CAW C9 C 0 1 N N N 0.247 11.676 71.869 -2.880 2.734 -0.117 CAW 5X0 11 5X0 OAC O3 O 0 1 N N N 0.696 12.455 71.032 -4.090 2.621 -0.084 OAC 5X0 12 5X0 NAQ N1 N 0 1 N N N -0.406 12.118 72.958 -2.319 3.955 -0.210 NAQ 5X0 13 5X0 CAA C10 C 0 1 N N N -0.520 13.566 73.168 -3.167 5.148 -0.271 CAA 5X0 14 5X0 CAJ C11 C 0 1 Y N N 0.488 7.911 72.348 -1.795 -0.863 0.105 CAJ 5X0 15 5X0 CAI C12 C 0 1 Y N N 0.658 7.510 71.017 -0.422 -0.731 0.067 CAI 5X0 16 5X0 CAY C13 C 0 1 Y N N 0.706 8.476 70.006 0.159 0.527 -0.035 CAY 5X0 17 5X0 OAT O4 O 0 1 N N N 0.852 8.189 68.673 1.513 0.647 -0.072 OAT 5X0 18 5X0 CAP C14 C 0 1 N N N 1.472 6.968 68.232 2.274 -0.561 -0.008 CAP 5X0 19 5X0 CAV C15 C 0 1 N N N 1.725 7.051 66.711 3.744 -0.232 -0.061 CAV 5X0 20 5X0 OAB O5 O 0 1 N N N 2.153 6.073 66.093 4.105 0.923 -0.146 OAB 5X0 21 5X0 NAR N2 N 0 1 N N N 1.441 8.258 66.166 4.658 -1.222 -0.015 NAR 5X0 22 5X0 CAX C16 C 0 1 Y N N 1.638 8.481 64.860 6.021 -0.913 0.042 CAX 5X0 23 5X0 CAG C17 C 0 1 Y N N 0.788 7.918 63.902 6.449 0.225 0.713 CAG 5X0 24 5X0 CAE C18 C 0 1 Y N N 1.003 8.191 62.545 7.796 0.527 0.768 CAE 5X0 25 5X0 CAD C19 C 0 1 Y N N 2.055 9.029 62.147 8.717 -0.303 0.155 CAD 5X0 26 5X0 CAF C20 C 0 1 Y N N 2.897 9.603 63.104 8.294 -1.436 -0.514 CAF 5X0 27 5X0 CAH C21 C 0 1 Y N N 2.683 9.331 64.455 6.950 -1.747 -0.567 CAH 5X0 28 5X0 H1 H1 H 0 1 N N N 0.298 9.054 76.532 -3.565 -2.064 -1.437 H1 5X0 29 5X0 H2 H2 H 0 1 N N N -0.545 10.640 76.563 -5.182 -1.374 -1.719 H2 5X0 30 5X0 H3 H3 H 0 1 N N N -1.346 8.043 77.673 -5.300 -3.838 -1.725 H3 5X0 31 5X0 H4 H4 H 0 1 N N N -1.920 9.700 78.063 -4.554 -3.891 -0.109 H4 5X0 32 5X0 H5 H5 H 0 1 N N N -3.653 7.510 75.032 -7.465 -2.419 1.488 H5 5X0 33 5X0 H6 H6 H 0 1 N N N -2.459 6.771 76.152 -5.829 -3.056 1.783 H6 5X0 34 5X0 H7 H7 H 0 1 N N N -2.003 7.955 73.595 -6.518 -0.499 0.264 H7 5X0 35 5X0 H8 H8 H 0 1 N N N -0.802 7.269 74.741 -5.811 -0.593 1.895 H8 5X0 36 5X0 H9 H9 H 0 1 N N N -1.816 10.135 74.611 -3.816 -1.722 0.991 H9 5X0 37 5X0 H10 H10 H 0 1 N N N 0.588 10.558 69.562 -0.181 2.634 -0.168 H10 5X0 38 5X0 H11 H11 H 0 1 N N N -0.805 11.474 73.611 -1.353 4.045 -0.236 H11 5X0 39 5X0 H12 H12 H 0 1 N N N -1.078 13.760 74.096 -3.815 5.089 -1.146 H12 5X0 40 5X0 H13 H13 H 0 1 N N N 0.485 14.005 73.246 -3.778 5.207 0.630 H13 5X0 41 5X0 H14 H14 H 0 1 N N N -1.053 14.019 72.319 -2.540 6.037 -0.344 H14 5X0 42 5X0 H15 H15 H 0 1 N N N 0.481 7.162 73.126 -2.240 -1.844 0.184 H15 5X0 43 5X0 H16 H16 H 0 1 N N N 0.751 6.462 70.773 0.204 -1.610 0.117 H16 5X0 44 5X0 H17 H17 H 0 1 N N N 0.808 6.118 68.449 2.052 -1.081 0.923 H17 5X0 45 5X0 H18 H18 H 0 1 N N N 2.428 6.830 68.758 2.014 -1.199 -0.852 H18 5X0 46 5X0 H19 H19 H 0 1 N N N 1.081 8.990 66.744 4.370 -2.148 -0.022 H19 5X0 47 5X0 H20 H20 H 0 1 N N N -0.027 7.278 64.206 5.730 0.873 1.191 H20 5X0 48 5X0 H21 H21 H 0 1 N N N 0.355 7.753 61.800 8.130 1.412 1.289 H21 5X0 49 5X0 H22 H22 H 0 1 N N N 2.215 9.231 61.098 9.770 -0.064 0.199 H22 5X0 50 5X0 H23 H23 H 0 1 N N N 3.706 10.251 62.800 9.016 -2.081 -0.993 H23 5X0 51 5X0 H24 H24 H 0 1 N N N 3.327 9.778 65.198 6.620 -2.633 -1.089 H24 5X0 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 5X0 CAD CAE DOUB Y N 1 5X0 CAD CAF SING Y N 2 5X0 CAE CAG SING Y N 3 5X0 CAF CAH DOUB Y N 4 5X0 CAG CAX DOUB Y N 5 5X0 CAH CAX SING Y N 6 5X0 CAX NAR SING N N 7 5X0 OAB CAV DOUB N N 8 5X0 NAR CAV SING N N 9 5X0 CAV CAP SING N N 10 5X0 CAP OAT SING N N 11 5X0 OAT CAY SING N N 12 5X0 CAY CAK DOUB Y N 13 5X0 CAY CAI SING Y N 14 5X0 CAK CBA SING Y N 15 5X0 CAI CAJ DOUB Y N 16 5X0 OAC CAW DOUB N N 17 5X0 CBA CAW SING N N 18 5X0 CBA CAZ DOUB Y N 19 5X0 CAW NAQ SING N N 20 5X0 CAJ CAZ SING Y N 21 5X0 CAZ OAU SING N N 22 5X0 NAQ CAA SING N N 23 5X0 OAU CBB SING N N 24 5X0 CAO CBB SING N N 25 5X0 CAO CAM SING N N 26 5X0 CBB CAN SING N N 27 5X0 CAM OAS SING N N 28 5X0 CAN CAL SING N N 29 5X0 OAS CAL SING N N 30 5X0 CAN H1 SING N N 31 5X0 CAN H2 SING N N 32 5X0 CAL H3 SING N N 33 5X0 CAL H4 SING N N 34 5X0 CAM H5 SING N N 35 5X0 CAM H6 SING N N 36 5X0 CAO H7 SING N N 37 5X0 CAO H8 SING N N 38 5X0 CBB H9 SING N N 39 5X0 CAK H10 SING N N 40 5X0 NAQ H11 SING N N 41 5X0 CAA H12 SING N N 42 5X0 CAA H13 SING N N 43 5X0 CAA H14 SING N N 44 5X0 CAJ H15 SING N N 45 5X0 CAI H16 SING N N 46 5X0 CAP H17 SING N N 47 5X0 CAP H18 SING N N 48 5X0 NAR H19 SING N N 49 5X0 CAG H20 SING N N 50 5X0 CAE H21 SING N N 51 5X0 CAD H22 SING N N 52 5X0 CAF H23 SING N N 53 5X0 CAH H24 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 5X0 InChI InChI 1.03 "InChI=1S/C21H24N2O5/c1-22-21(25)18-13-17(7-8-19(18)28-16-9-11-26-12-10-16)27-14-20(24)23-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,22,25)(H,23,24)" 5X0 InChIKey InChI 1.03 OLSMYKUQDJESEU-UHFFFAOYSA-N 5X0 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC3CCOCC3" 5X0 SMILES CACTVS 3.385 "CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC3CCOCC3" 5X0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNC(=O)c1cc(ccc1OC2CCOCC2)OCC(=O)Nc3ccccc3" 5X0 SMILES "OpenEye OEToolkits" 2.0.4 "CNC(=O)c1cc(ccc1OC2CCOCC2)OCC(=O)Nc3ccccc3" # 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 5X0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)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 5X0 "Create component" 2015-12-17 EBI 5X0 "Initial release" 2016-01-13 RCSB #