data_H4T # _chem_comp.id H4T _chem_comp.name "6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 Cl2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _chem_comp.pdbx_modified_date 2019-07-05 _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 300.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4T _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 6I6P _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 H4T C2 C1 C 0 1 Y N N -24.588 -9.279 10.356 1.381 1.199 -0.781 C2 H4T 1 H4T C3 C2 C 0 1 Y N N -25.308 -8.413 9.542 2.652 1.528 -0.335 C3 H4T 2 H4T C4 C3 C 0 1 Y N N -26.605 -8.084 9.891 3.447 0.568 0.264 C4 H4T 3 H4T C6 C4 C 0 1 Y N N -27.203 -8.593 11.029 2.981 -0.728 0.423 C6 H4T 4 H4T C7 C5 C 0 1 Y N N -26.492 -9.435 11.851 1.720 -1.072 -0.016 C7 H4T 5 H4T C15 C6 C 0 1 N N N -25.940 -13.981 12.064 -3.741 0.142 0.386 C15 H4T 6 H4T C16 C7 C 0 1 N N N -26.668 -14.971 11.173 -5.201 -0.266 0.533 C16 H4T 7 H4T C17 C8 C 0 1 N N N -27.969 -14.451 11.812 -5.510 1.235 0.689 C17 H4T 8 H4T C18 C9 C 0 1 N N N -27.118 -14.036 13.028 -4.209 1.511 -0.089 C18 H4T 9 H4T C19 C10 C 0 1 N N N -25.674 -12.635 11.439 -2.901 -0.674 -0.606 C19 H4T 10 H4T O1 O1 O 0 1 N N N -23.323 -9.623 10.051 0.603 2.139 -1.373 O1 H4T 11 H4T CL5 CL1 CL 0 0 N N N -27.520 -7.028 8.901 5.036 0.988 0.820 CL5 H4T 12 H4T CL8 CL2 CL 0 0 N N N -27.255 -10.071 13.266 1.144 -2.698 0.184 CL8 H4T 13 H4T C9 C11 C 0 1 Y N N -25.176 -9.789 11.519 0.906 -0.110 -0.623 C9 H4T 14 H4T C10 C12 C 0 1 N N N -24.416 -10.698 12.382 -0.444 -0.471 -1.093 C10 H4T 15 H4T O11 O2 O 0 1 N N N -23.574 -10.264 13.151 -0.604 -0.877 -2.228 O11 H4T 16 H4T N12 N1 N 0 1 N N N -24.679 -12.006 12.317 -1.500 -0.350 -0.265 N12 H4T 17 H4T C13 C13 C 0 1 N N N -24.168 -13.018 13.262 -1.449 0.127 1.126 C13 H4T 18 H4T C14 C14 C 0 1 N N N -24.578 -14.384 12.649 -2.895 0.120 1.670 C14 H4T 19 H4T H1 H1 H 0 1 N N N -24.861 -8.002 8.649 3.022 2.536 -0.455 H1 H4T 20 H4T H2 H2 H 0 1 N N N -28.222 -8.331 11.271 3.609 -1.471 0.891 H2 H4T 21 H4T H3 H3 H 0 1 N N N -26.443 -16.028 11.377 -5.625 -0.709 -0.368 H3 H4T 22 H4T H4 H4 H 0 1 N N N -26.574 -14.778 10.094 -5.404 -0.850 1.431 H4 H4T 23 H4T H5 H5 H 0 1 N N N -28.443 -13.616 11.276 -6.409 1.553 0.162 H5 H4T 24 H4T H6 H6 H 0 1 N N N -28.721 -15.226 12.020 -5.480 1.581 1.723 H6 H4T 25 H4T H7 H7 H 0 1 N N N -27.393 -13.071 13.478 -3.624 2.338 0.313 H7 H4T 26 H4T H8 H8 H 0 1 N N N -27.035 -14.798 13.817 -4.350 1.576 -1.168 H8 H4T 27 H4T H9 H9 H 0 1 N N N -25.274 -12.752 10.421 -3.086 -1.740 -0.474 H9 H4T 28 H4T H10 H10 H 0 1 N N N -26.595 -12.035 11.404 -3.122 -0.373 -1.630 H10 H4T 29 H4T H11 H11 H 0 1 N N N -22.988 -10.217 10.712 0.041 2.629 -0.758 H11 H4T 30 H4T H12 H12 H 0 1 N N N -23.074 -12.947 13.350 -0.825 -0.538 1.723 H12 H4T 31 H4T H13 H13 H 0 1 N N N -24.625 -12.887 14.254 -1.044 1.139 1.155 H13 H4T 32 H4T H14 H14 H 0 1 N N N -24.673 -15.168 13.414 -3.086 1.008 2.273 H14 H4T 33 H4T H15 H15 H 0 1 N N N -23.875 -14.715 11.870 -3.088 -0.786 2.244 H15 H4T 34 # # 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 H4T CL5 C4 SING N N 1 H4T C3 C4 DOUB Y N 2 H4T C3 C2 SING Y N 3 H4T C4 C6 SING Y N 4 H4T O1 C2 SING N N 5 H4T C2 C9 DOUB Y N 6 H4T C6 C7 DOUB Y N 7 H4T C16 C17 SING N N 8 H4T C16 C15 SING N N 9 H4T C19 C15 SING N N 10 H4T C19 N12 SING N N 11 H4T C9 C7 SING Y N 12 H4T C9 C10 SING N N 13 H4T C17 C18 SING N N 14 H4T C7 CL8 SING N N 15 H4T C15 C14 SING N N 16 H4T C15 C18 SING N N 17 H4T N12 C10 SING N N 18 H4T N12 C13 SING N N 19 H4T C10 O11 DOUB N N 20 H4T C14 C13 SING N N 21 H4T C3 H1 SING N N 22 H4T C6 H2 SING N N 23 H4T C16 H3 SING N N 24 H4T C16 H4 SING N N 25 H4T C17 H5 SING N N 26 H4T C17 H6 SING N N 27 H4T C18 H7 SING N N 28 H4T C18 H8 SING N N 29 H4T C19 H9 SING N N 30 H4T C19 H10 SING N N 31 H4T O1 H11 SING N N 32 H4T C13 H12 SING N N 33 H4T C13 H13 SING N N 34 H4T C14 H14 SING N N 35 H4T C14 H15 SING N N 36 # # 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 H4T InChI InChI 1.03 "InChI=1S/C14H15Cl2NO2/c15-9-6-10(16)12(11(18)7-9)13(19)17-5-4-14(8-17)2-1-3-14/h6-7,18H,1-5,8H2" H4T InChIKey InChI 1.03 DGXBFJCZWBOKKO-UHFFFAOYSA-N H4T SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2" H4T SMILES CACTVS 3.385 "Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2" H4T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl" H4T SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id H4T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H4T "Create component" 2018-11-16 EBI H4T "Initial release" 2019-07-10 RCSB ##