data_HFK # _chem_comp.id HFK _chem_comp.name "2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-05 _chem_comp.pdbx_modified_date 2019-01-18 _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 350.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HFK _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 6Q3X _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 HFK C10 C1 C 0 1 N N N -4.542 44.854 19.523 -0.167 2.617 -0.688 C10 HFK 1 HFK C13 C2 C 0 1 N N N -4.363 47.805 19.940 -1.737 1.427 1.479 C13 HFK 2 HFK C15 C3 C 0 1 N N N -2.250 47.833 22.043 -0.370 -1.400 0.363 C15 HFK 3 HFK C20 C4 C 0 1 Y N N 0.470 46.969 18.679 4.133 -1.102 -0.081 C20 HFK 4 HFK C21 C5 C 0 1 Y N N 1.641 47.248 19.369 3.467 0.131 -0.154 C21 HFK 5 HFK C24 C6 C 0 1 Y N N 2.960 46.589 17.422 5.561 1.233 -0.518 C24 HFK 6 HFK C26 C7 C 0 1 Y N N 0.532 46.485 17.335 5.520 -1.148 -0.230 C26 HFK 7 HFK C02 C8 C 0 1 N N N -6.548 47.464 22.663 -3.930 0.496 -0.587 C02 HFK 8 HFK C03 C9 C 0 1 N N N -7.142 47.878 24.006 -5.184 -0.288 -0.868 C03 HFK 9 HFK C04 C10 C 0 1 N N N -6.263 48.887 24.750 -5.204 -1.534 0.024 C04 HFK 10 HFK C05 C11 C 0 1 N N N -4.807 48.437 24.887 -3.929 -2.340 -0.235 C05 HFK 11 HFK C06 C12 C 0 1 N N N -4.200 48.093 23.516 -2.722 -1.480 0.038 C06 HFK 12 HFK C07 C13 C 0 1 N N N -5.072 47.601 22.423 -2.761 -0.142 -0.140 C07 HFK 13 HFK C08 C14 C 0 1 N N N -4.466 46.919 21.190 -1.543 0.703 0.143 C08 HFK 14 HFK C09 C15 C 0 1 N N N -4.708 45.415 20.935 -1.390 1.744 -0.972 C09 HFK 15 HFK C11 C16 C 0 1 N N N -4.535 45.874 18.369 -0.353 3.335 0.651 C11 HFK 16 HFK C12 C17 C 0 1 N N N -5.114 47.233 18.751 -0.515 2.301 1.766 C12 HFK 17 HFK C18 C18 C 0 1 Y N N -0.106 47.681 20.708 2.013 -1.459 0.206 C18 HFK 18 HFK C23 C19 C 0 1 Y N N 2.912 47.052 18.746 4.190 1.293 -0.373 C23 HFK 19 HFK C25 C20 C 0 1 Y N N 1.772 46.303 16.718 6.223 0.016 -0.447 C25 HFK 20 HFK N14 N1 N 0 1 N N N -3.028 47.176 21.015 -0.338 -0.117 0.206 N14 HFK 21 HFK N16 N2 N 0 1 N N N -2.832 48.282 23.252 -1.566 -2.074 0.472 N16 HFK 22 HFK N17 N3 N 0 1 N N N -0.845 48.076 21.869 0.812 -2.105 0.422 N17 HFK 23 HFK N19 N4 N 0 1 Y N N -0.598 47.243 19.521 3.180 -2.047 0.143 N19 HFK 24 HFK O01 O1 O 0 1 N N N -7.239 47.015 21.766 -3.929 1.700 -0.751 O01 HFK 25 HFK O22 O2 O 0 1 Y N N 1.258 47.699 20.639 2.153 -0.134 0.024 O22 HFK 26 HFK H1 H1 H 0 1 N N N -3.587 44.309 19.491 0.724 1.991 -0.643 H1 HFK 27 HFK H2 H2 H 0 1 N N N -5.371 44.153 19.343 -0.054 3.354 -1.483 H2 HFK 28 HFK H3 H3 H 0 1 N N N -4.780 48.795 20.176 -2.627 2.053 1.427 H3 HFK 29 HFK H4 H4 H 0 1 N N N -3.302 47.909 19.669 -1.854 0.693 2.276 H4 HFK 30 HFK H5 H5 H 0 1 N N N 3.915 46.450 16.938 6.123 2.139 -0.689 H5 HFK 31 HFK H6 H6 H 0 1 N N N -0.378 46.261 16.798 6.040 -2.093 -0.175 H6 HFK 32 HFK H7 H7 H 0 1 N N N -8.129 48.332 23.831 -6.056 0.329 -0.651 H7 HFK 33 HFK H8 H8 H 0 1 N N N -7.257 46.981 24.632 -5.199 -0.589 -1.915 H8 HFK 34 HFK H9 H9 H 0 1 N N N -6.284 49.840 24.201 -5.240 -1.234 1.071 H9 HFK 35 HFK H10 H10 H 0 1 N N N -6.679 49.036 25.758 -6.076 -2.142 -0.215 H10 HFK 36 HFK H11 H11 H 0 1 N N N -4.222 49.248 25.345 -3.910 -3.211 0.420 H11 HFK 37 HFK H12 H12 H 0 1 N N N -4.766 47.546 25.531 -3.912 -2.668 -1.275 H12 HFK 38 HFK H14 H14 H 0 1 N N N -5.741 45.200 21.245 -2.283 2.369 -1.010 H14 HFK 39 HFK H15 H15 H 0 1 N N N -4.009 44.864 21.582 -1.261 1.237 -1.928 H15 HFK 40 HFK H16 H16 H 0 1 N N N -3.496 46.019 18.040 0.520 3.956 0.854 H16 HFK 41 HFK H17 H17 H 0 1 N N N -5.129 45.464 17.539 -1.243 3.963 0.605 H17 HFK 42 HFK H18 H18 H 0 1 N N N -6.176 47.115 19.014 -0.650 2.813 2.719 H18 HFK 43 HFK H19 H19 H 0 1 N N N -5.022 47.921 17.897 0.377 1.675 1.814 H19 HFK 44 HFK H20 H20 H 0 1 N N N 3.824 47.257 19.287 3.681 2.244 -0.430 H20 HFK 45 HFK H21 H21 H 0 1 N N N 1.821 45.943 15.701 7.297 -0.018 -0.562 H21 HFK 46 HFK H22 H22 H 0 1 N N N -0.355 48.548 22.601 0.801 -3.056 0.615 H22 HFK 47 HFK H13 H13 H 0 1 N N N -2.260 48.742 23.931 -1.590 -2.965 0.854 H13 HFK 48 # 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 HFK C10 C09 SING N N 1 HFK C10 C11 SING N N 2 HFK C13 C08 SING N N 3 HFK C13 C12 SING N N 4 HFK C15 N14 DOUB N N 5 HFK C15 N16 SING N N 6 HFK C15 N17 SING N N 7 HFK C20 C21 DOUB Y N 8 HFK C20 C26 SING Y N 9 HFK C20 N19 SING Y N 10 HFK C21 C23 SING Y N 11 HFK C21 O22 SING Y N 12 HFK C24 C23 DOUB Y N 13 HFK C24 C25 SING Y N 14 HFK C26 C25 DOUB Y N 15 HFK C02 C03 SING N N 16 HFK C02 C07 SING N N 17 HFK C02 O01 DOUB N N 18 HFK C03 C04 SING N N 19 HFK C04 C05 SING N N 20 HFK C05 C06 SING N N 21 HFK C06 C07 DOUB N N 22 HFK C06 N16 SING N N 23 HFK C07 C08 SING N N 24 HFK C08 C09 SING N N 25 HFK C08 N14 SING N N 26 HFK C11 C12 SING N N 27 HFK C18 N17 SING N N 28 HFK C18 N19 DOUB Y N 29 HFK C18 O22 SING Y N 30 HFK C10 H1 SING N N 31 HFK C10 H2 SING N N 32 HFK C13 H3 SING N N 33 HFK C13 H4 SING N N 34 HFK C24 H5 SING N N 35 HFK C26 H6 SING N N 36 HFK C03 H7 SING N N 37 HFK C03 H8 SING N N 38 HFK C04 H9 SING N N 39 HFK C04 H10 SING N N 40 HFK C05 H11 SING N N 41 HFK C05 H12 SING N N 42 HFK C09 H14 SING N N 43 HFK C09 H15 SING N N 44 HFK C11 H16 SING N N 45 HFK C11 H17 SING N N 46 HFK C12 H18 SING N N 47 HFK C12 H19 SING N N 48 HFK C23 H20 SING N N 49 HFK C25 H21 SING N N 50 HFK N17 H22 SING N N 51 HFK N16 H13 SING N N 52 # 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 HFK InChI InChI 1.03 "InChI=1S/C20H22N4O2/c25-15-9-6-8-14-17(15)20(11-4-1-5-12-20)24-18(21-14)23-19-22-13-7-2-3-10-16(13)26-19/h2-3,7,10H,1,4-6,8-9,11-12H2,(H2,21,22,23,24)" HFK InChIKey InChI 1.03 AZBGHUMVHJKFOO-UHFFFAOYSA-N HFK SMILES_CANONICAL CACTVS 3.385 "O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4" HFK SMILES CACTVS 3.385 "O=C1CCCC2=C1C3(CCCCC3)N=C(N2)Nc4oc5ccccc5n4" HFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)CCCC5=O" HFK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)CCCC5=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 HFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HFK "Create component" 2018-12-05 EBI HFK "Other modification" 2018-12-19 EBI HFK "Initial release" 2019-01-23 RCSB #