data_OY4 # _chem_comp.id OY4 _chem_comp.name "N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 F N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-18 _chem_comp.pdbx_modified_date 2019-11-29 _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 365.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OY4 _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 6PU7 _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 OY4 C2 C1 C 0 1 Y N N -28.766 -4.473 -18.447 -5.098 -1.770 -0.965 C2 OY4 1 OY4 C3 C2 C 0 1 Y N N -28.935 -4.586 -17.076 -6.313 -1.203 -0.618 C3 OY4 2 OY4 C4 C3 C 0 1 Y N N -28.000 -5.270 -16.323 -6.338 -0.062 0.161 C4 OY4 3 OY4 C5 C4 C 0 1 Y N N -26.891 -5.843 -16.933 -5.156 0.510 0.593 C5 OY4 4 OY4 C6 C5 C 0 1 N N N -25.626 -6.631 -16.745 -4.447 1.597 1.360 C6 OY4 5 OY4 C7 C6 C 0 1 N N S -25.429 -6.524 -18.251 -3.102 0.977 0.982 C7 OY4 6 OY4 N10 N1 N 0 1 N N N -23.208 -4.419 -20.226 -0.195 2.323 -0.785 N10 OY4 7 OY4 C12 C7 C 0 1 Y N N -24.788 -5.955 -21.147 -0.373 0.280 0.482 C12 OY4 8 OY4 N13 N2 N 0 1 Y N N -25.623 -6.971 -21.193 -0.990 -0.704 1.099 N13 OY4 9 OY4 O14 O1 O 0 1 Y N N -26.020 -7.135 -22.320 -0.182 -1.541 1.426 O14 OY4 10 OY4 C16 C8 C 0 1 Y N N -24.756 -5.527 -22.566 1.041 -0.164 0.504 C16 OY4 11 OY4 C18 C9 C 0 1 N N N -24.268 -4.262 -25.071 3.809 -0.496 0.258 C18 OY4 12 OY4 C19 C10 C 0 1 N N N -25.432 -3.318 -25.386 5.134 0.074 -0.252 C19 OY4 13 OY4 C21 C11 C 0 1 N N N -27.353 -4.880 -25.219 7.488 -0.553 -0.276 C21 OY4 14 OY4 C24 C12 C 0 1 Y N N -26.711 -5.724 -18.298 -3.939 -0.051 0.250 C24 OY4 15 OY4 F1 F1 F 0 1 N N N -29.693 -3.798 -19.153 -5.068 -2.886 -1.726 F1 OY4 16 OY4 N8 N3 N 0 1 N N N -24.247 -5.786 -18.673 -2.284 1.818 0.103 N8 OY4 17 OY4 C9 C13 C 0 1 N N N -24.060 -5.370 -19.992 -0.947 1.518 -0.094 C9 OY4 18 OY4 O11 O2 O 0 1 N N N -22.472 -3.818 -19.178 -0.714 3.559 -1.242 O11 OY4 19 OY4 N15 N4 N 0 1 Y N N -25.573 -6.378 -23.143 0.969 -1.313 1.135 N15 OY4 20 OY4 S17 S1 S 0 1 N N N -23.848 -4.211 -23.298 2.461 0.648 -0.150 S17 OY4 21 OY4 N20 N5 N 0 1 N N N -26.622 -3.852 -24.726 6.222 -0.850 0.077 N20 OY4 22 OY4 C22 C14 C 0 1 N N N -28.534 -5.341 -24.415 8.608 -1.504 0.062 C22 OY4 23 OY4 O23 O3 O 0 1 N N N -27.085 -5.440 -26.267 7.727 0.479 -0.867 O23 OY4 24 OY4 C25 C15 C 0 1 Y N N -27.658 -5.045 -19.068 -3.917 -1.195 -0.538 C25 OY4 25 OY4 H1 H1 H 0 1 N N N -29.795 -4.141 -16.598 -7.236 -1.650 -0.956 H1 OY4 26 OY4 H2 H2 H 0 1 N N N -28.132 -5.360 -15.255 -7.284 0.383 0.433 H2 OY4 27 OY4 H3 H3 H 0 1 N N N -25.773 -7.655 -16.371 -4.596 2.590 0.934 H3 OY4 28 OY4 H4 H4 H 0 1 N N N -24.855 -6.128 -16.143 -4.648 1.568 2.431 H4 OY4 29 OY4 H5 H5 H 0 1 N N N -25.530 -7.499 -18.750 -2.546 0.575 1.828 H5 OY4 30 OY4 H6 H6 H 0 1 N N N -24.553 -5.289 -25.344 3.622 -1.460 -0.216 H6 OY4 31 OY4 H7 H7 H 0 1 N N N -23.389 -3.958 -25.658 3.861 -0.626 1.339 H7 OY4 32 OY4 H8 H8 H 0 1 N N N -25.212 -2.310 -25.005 5.082 0.204 -1.333 H8 OY4 33 OY4 H9 H9 H 0 1 N N N -25.594 -3.272 -26.473 5.320 1.038 0.222 H9 OY4 34 OY4 H10 H10 H 0 1 N N N -23.545 -5.570 -17.994 -2.680 2.585 -0.340 H10 OY4 35 OY4 H11 H11 H 0 1 N N N -21.902 -3.147 -19.535 -0.081 4.088 -1.747 H11 OY4 36 OY4 H12 H12 H 0 1 N N N -26.912 -3.436 -23.864 6.031 -1.676 0.549 H12 OY4 37 OY4 H13 H13 H 0 1 N N N -29.023 -6.182 -24.929 8.203 -2.369 0.588 H13 OY4 38 OY4 H14 H14 H 0 1 N N N -28.196 -5.666 -23.420 9.095 -1.832 -0.855 H14 OY4 39 OY4 H15 H15 H 0 1 N N N -29.249 -4.512 -24.306 9.334 -0.998 0.699 H15 OY4 40 OY4 H16 H16 H 0 1 N N N -27.532 -4.964 -20.138 -2.972 -1.641 -0.811 H16 OY4 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 OY4 O23 C21 DOUB N N 1 OY4 C19 C18 SING N N 2 OY4 C19 N20 SING N N 3 OY4 C21 N20 SING N N 4 OY4 C21 C22 SING N N 5 OY4 C18 S17 SING N N 6 OY4 S17 C16 SING N N 7 OY4 N15 C16 DOUB Y N 8 OY4 N15 O14 SING Y N 9 OY4 C16 C12 SING Y N 10 OY4 O14 N13 SING Y N 11 OY4 N13 C12 DOUB Y N 12 OY4 C12 C9 SING N N 13 OY4 N10 C9 DOUB N Z 14 OY4 N10 O11 SING N N 15 OY4 C9 N8 SING N N 16 OY4 F1 C2 SING N N 17 OY4 C25 C2 DOUB Y N 18 OY4 C25 C24 SING Y N 19 OY4 N8 C7 SING N N 20 OY4 C2 C3 SING Y N 21 OY4 C24 C7 SING N N 22 OY4 C24 C5 DOUB Y N 23 OY4 C7 C6 SING N N 24 OY4 C3 C4 DOUB Y N 25 OY4 C5 C6 SING N N 26 OY4 C5 C4 SING Y N 27 OY4 C3 H1 SING N N 28 OY4 C4 H2 SING N N 29 OY4 C6 H3 SING N N 30 OY4 C6 H4 SING N N 31 OY4 C7 H5 SING N N 32 OY4 C18 H6 SING N N 33 OY4 C18 H7 SING N N 34 OY4 C19 H8 SING N N 35 OY4 C19 H9 SING N N 36 OY4 N8 H10 SING N N 37 OY4 O11 H11 SING N N 38 OY4 N20 H12 SING N N 39 OY4 C22 H13 SING N N 40 OY4 C22 H14 SING N N 41 OY4 C22 H15 SING N N 42 OY4 C25 H16 SING N N 43 # # 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 OY4 SMILES ACDLabs 12.01 "c2(ccc1CC(c1c2)NC(=N/O)\c3nonc3SCCNC(C)=O)F" OY4 InChI InChI 1.03 "InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1" OY4 InChIKey InChI 1.03 IWTLWDCOKRYTFP-LBPRGKRZSA-N OY4 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCSc1nonc1/C(N[C@H]2Cc3ccc(F)cc23)=N/O" OY4 SMILES CACTVS 3.385 "CC(=O)NCCSc1nonc1C(N[CH]2Cc3ccc(F)cc23)=NO" OY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCSc1c(non1)/C(=N/O)/N[C@H]2Cc3c2cc(cc3)F" OY4 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCSc1c(non1)C(=NO)NC2Cc3c2cc(cc3)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 OY4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide" OY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[[4-[(~{Z})-~{N}-[(7~{S})-4-fluoranyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-~{N}'-oxidanyl-carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]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 OY4 "Create component" 2019-07-18 RCSB OY4 "Initial release" 2019-12-04 RCSB ##