data_6XF # _chem_comp.id 6XF _chem_comp.name "~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-14 _chem_comp.pdbx_modified_date 2016-12-16 _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 410.423 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XF _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 5LI6 _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 6XF CAA C1 C 0 1 N N N 24.138 15.210 21.371 7.259 3.648 -0.717 CAA 6XF 1 6XF OAS O1 O 0 1 N N N 23.094 15.669 20.469 6.025 3.730 -0.001 OAS 6XF 2 6XF CAW C2 C 0 1 Y N N 23.397 15.155 19.184 5.280 2.596 0.074 CAW 6XF 3 6XF CAJ C3 C 0 1 Y N N 24.273 14.103 18.903 4.070 2.606 0.755 CAJ 6XF 4 6XF CAL C4 C 0 1 Y N N 24.469 13.675 17.563 3.312 1.457 0.833 CAL 6XF 5 6XF CAI C5 C 0 1 Y N N 22.789 15.770 18.106 5.727 1.431 -0.535 CAI 6XF 6 6XF CAK C6 C 0 1 Y N N 23.004 15.363 16.812 4.973 0.280 -0.462 CAK 6XF 7 6XF CAX C7 C 0 1 Y N N 23.844 14.330 16.521 3.761 0.285 0.227 CAX 6XF 8 6XF CBA C8 C 0 1 Y N N 24.014 14.005 15.160 2.947 -0.952 0.308 CBA 6XF 9 6XF NAR N1 N 0 1 Y N N 23.223 14.376 14.112 1.758 -1.092 0.939 NAR 6XF 10 6XF NAQ N2 N 0 1 Y N N 24.956 13.218 14.707 3.241 -2.112 -0.221 NAQ 6XF 11 6XF OAT O2 O 0 1 Y N N 24.832 13.131 13.292 2.368 -2.917 0.027 OAT 6XF 12 6XF CAZ C9 C 0 1 Y N N 23.737 13.861 12.990 1.407 -2.340 0.754 CAZ 6XF 13 6XF CAP C10 C 0 1 N N N 23.215 13.951 11.599 0.153 -3.001 1.266 CAP 6XF 14 6XF NBC N3 N 0 1 N N N 23.102 12.647 10.917 -0.915 -2.858 0.273 NBC 6XF 15 6XF CBB C11 C 0 1 N N N 21.845 11.916 11.001 -1.093 -3.877 -0.763 CBB 6XF 16 6XF CAC C12 C 0 1 N N N 21.338 11.849 12.489 0.133 -3.894 -1.679 CAC 6XF 17 6XF CAB C13 C 0 1 N N N 20.834 12.529 9.998 -1.258 -5.249 -0.106 CAB 6XF 18 6XF CAU C14 C 0 1 N N N 24.179 12.218 10.267 -1.733 -1.787 0.314 CAU 6XF 19 6XF OAD O3 O 0 1 N N N 25.215 12.909 10.220 -1.529 -0.898 1.113 OAD 6XF 20 6XF CAO C15 C 0 1 N N N 24.045 10.923 9.475 -2.901 -1.696 -0.634 CAO 6XF 21 6XF CAV C16 C 0 1 Y N N 24.246 9.756 10.351 -3.583 -0.363 -0.463 CAV 6XF 22 6XF CAG C17 C 0 1 Y N N 23.442 8.657 10.107 -4.607 -0.223 0.455 CAG 6XF 23 6XF CAM C18 C 0 1 Y N N 23.593 7.507 10.879 -5.233 1.000 0.611 CAM 6XF 24 6XF CAY C19 C 0 1 Y N N 24.512 7.476 11.874 -4.834 2.083 -0.150 CAY 6XF 25 6XF NBD N4 N 1 1 N N N 24.579 6.394 12.648 -5.504 3.392 0.018 NBD 6XF 26 6XF OAF O4 O -1 1 N N N 23.635 5.510 12.677 -6.406 3.515 0.826 OAF 6XF 27 6XF OAE O5 O 0 1 N N N 25.524 6.201 13.583 -5.153 4.346 -0.653 OAE 6XF 28 6XF CAN C20 C 0 1 Y N N 25.321 8.585 12.144 -3.809 1.943 -1.067 CAN 6XF 29 6XF CAH C21 C 0 1 Y N N 25.187 9.754 11.375 -3.181 0.721 -1.221 CAH 6XF 30 6XF H1 H1 H 0 1 N N N 23.940 15.589 22.385 7.062 3.359 -1.749 H1 6XF 31 6XF H2 H2 H 0 1 N N N 24.151 14.110 21.387 7.753 4.620 -0.700 H2 6XF 32 6XF H3 H3 H 0 1 N N N 25.113 15.584 21.024 7.903 2.905 -0.248 H3 6XF 33 6XF H4 H4 H 0 1 N N N 24.803 13.614 19.707 3.722 3.515 1.225 H4 6XF 34 6XF H5 H5 H 0 1 N N N 25.111 12.831 17.358 2.371 1.466 1.364 H5 6XF 35 6XF H6 H6 H 0 1 N N N 22.122 16.599 18.287 6.666 1.428 -1.068 H6 6XF 36 6XF H7 H7 H 0 1 N N N 22.496 15.873 16.007 5.321 -0.626 -0.936 H7 6XF 37 6XF H8 H8 H 0 1 N N N 23.894 14.590 11.015 0.346 -4.060 1.441 H8 6XF 38 6XF H9 H9 H 0 1 N N N 22.217 14.412 11.633 -0.153 -2.528 2.199 H9 6XF 39 6XF H10 H10 H 0 1 N N N 22.029 10.880 10.681 -1.982 -3.647 -1.351 H10 6XF 40 6XF H11 H11 H 0 1 N N N 22.118 11.402 13.123 1.000 -4.241 -1.117 H11 6XF 41 6XF H12 H12 H 0 1 N N N 21.113 12.865 12.846 -0.049 -4.566 -2.517 H12 6XF 42 6XF H13 H13 H 0 1 N N N 20.428 11.233 12.539 0.320 -2.888 -2.053 H13 6XF 43 6XF H14 H14 H 0 1 N N N 19.882 11.982 10.056 -2.070 -5.209 0.620 H14 6XF 44 6XF H15 H15 H 0 1 N N N 20.665 13.587 10.248 -1.490 -5.992 -0.869 H15 6XF 45 6XF H16 H16 H 0 1 N N N 21.238 12.454 8.978 -0.332 -5.524 0.398 H16 6XF 46 6XF H17 H17 H 0 1 N N N 23.040 10.873 9.031 -2.546 -1.793 -1.660 H17 6XF 47 6XF H18 H18 H 0 1 N N N 24.800 10.909 8.675 -3.609 -2.496 -0.417 H18 6XF 48 6XF H19 H19 H 0 1 N N N 22.701 8.690 9.322 -4.919 -1.069 1.049 H19 6XF 49 6XF H20 H20 H 0 1 N N N 22.978 6.641 10.684 -6.033 1.109 1.328 H20 6XF 50 6XF H21 H21 H 0 1 N N N 26.047 8.543 12.942 -3.498 2.789 -1.662 H21 6XF 51 6XF H22 H22 H 0 1 N N N 25.796 10.624 11.573 -2.378 0.613 -1.935 H22 6XF 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 6XF CAO CAU SING N N 1 6XF CAO CAV SING N N 2 6XF CAB CBB SING N N 3 6XF CAG CAV DOUB Y N 4 6XF CAG CAM SING Y N 5 6XF OAD CAU DOUB N N 6 6XF CAU NBC SING N N 7 6XF CAV CAH SING Y N 8 6XF CAM CAY DOUB Y N 9 6XF NBC CBB SING N N 10 6XF NBC CAP SING N N 11 6XF CBB CAC SING N N 12 6XF CAH CAN DOUB Y N 13 6XF CAP CAZ SING N N 14 6XF CAY CAN SING Y N 15 6XF CAY NBD SING N N 16 6XF NBD OAF SING N N 17 6XF NBD OAE DOUB N N 18 6XF CAZ OAT SING Y N 19 6XF CAZ NAR DOUB Y N 20 6XF OAT NAQ SING Y N 21 6XF NAR CBA SING Y N 22 6XF NAQ CBA DOUB Y N 23 6XF CBA CAX SING N N 24 6XF CAX CAK DOUB Y N 25 6XF CAX CAL SING Y N 26 6XF CAK CAI SING Y N 27 6XF CAL CAJ DOUB Y N 28 6XF CAI CAW DOUB Y N 29 6XF CAJ CAW SING Y N 30 6XF CAW OAS SING N N 31 6XF OAS CAA SING N N 32 6XF CAA H1 SING N N 33 6XF CAA H2 SING N N 34 6XF CAA H3 SING N N 35 6XF CAJ H4 SING N N 36 6XF CAL H5 SING N N 37 6XF CAI H6 SING N N 38 6XF CAK H7 SING N N 39 6XF CAP H8 SING N N 40 6XF CAP H9 SING N N 41 6XF CBB H10 SING N N 42 6XF CAC H11 SING N N 43 6XF CAC H12 SING N N 44 6XF CAC H13 SING N N 45 6XF CAB H14 SING N N 46 6XF CAB H15 SING N N 47 6XF CAB H16 SING N N 48 6XF CAO H17 SING N N 49 6XF CAO H18 SING N N 50 6XF CAG H19 SING N N 51 6XF CAM H20 SING N N 52 6XF CAN H21 SING N N 53 6XF CAH H22 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 6XF InChI InChI 1.03 "InChI=1S/C21H22N4O5/c1-14(2)24(20(26)12-15-4-8-17(9-5-15)25(27)28)13-19-22-21(23-30-19)16-6-10-18(29-3)11-7-16/h4-11,14H,12-13H2,1-3H3" 6XF InChIKey InChI 1.03 QZJNXTJRNWXSBP-UHFFFAOYSA-N 6XF SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2" 6XF SMILES CACTVS 3.385 "COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Cc3ccc(cc3)[N](=O)=O)n2" 6XF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O" 6XF SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)N(Cc1nc(no1)c2ccc(cc2)OC)C(=O)Cc3ccc(cc3)N(=O)=O" # 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 6XF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-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 6XF "Create component" 2016-07-14 EBI 6XF "Initial release" 2016-12-21 RCSB #