data_SBI # _chem_comp.id SBI _chem_comp.name SORBINIL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 236.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AH0 _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 SBI C1 C1 C 0 1 Y N N 64.830 36.162 85.969 -1.481 -0.103 2.275 C1 SBI 1 SBI F1 F1 F 0 1 N N N 64.115 36.053 84.848 -2.768 -0.284 2.644 F1 SBI 2 SBI C2 C2 C 0 1 Y N N 66.232 36.115 85.918 -0.488 -0.011 3.235 C2 SBI 3 SBI C3 C3 C 0 1 Y N N 66.980 36.231 87.101 0.822 0.178 2.854 C3 SBI 4 SBI C4 C4 C 0 1 Y N N 66.320 36.394 88.331 1.163 0.278 1.505 C4 SBI 5 SBI O1 O1 O 0 1 N N N 67.127 36.570 89.448 2.469 0.479 1.210 O1 SBI 6 SBI C5 C5 C 0 1 N N N 66.573 37.250 90.599 2.778 -0.017 -0.083 C5 SBI 7 SBI C6 C6 C 0 1 N N N 65.174 36.736 90.995 1.920 0.721 -1.121 C6 SBI 8 SBI C7 C7 C 0 1 N N S 64.225 36.624 89.759 0.477 0.266 -0.919 C7 SBI 9 SBI C9 C9 C 0 1 N N N 63.236 37.756 89.600 0.240 -1.063 -1.592 C9 SBI 10 SBI O3 O3 O 0 1 N N N 63.542 38.918 89.422 0.794 -2.115 -1.355 O3 SBI 11 SBI N2 N2 N 0 1 N N N 61.992 37.276 89.670 -0.717 -0.833 -2.515 N2 SBI 12 SBI C8 C8 C 0 1 N N N 62.015 35.963 89.864 -1.109 0.446 -2.510 C8 SBI 13 SBI O2 O2 O 0 1 N N N 61.046 35.243 89.974 -1.961 0.895 -3.252 O2 SBI 14 SBI N1 N1 N 0 1 N N N 63.286 35.549 89.925 -0.452 1.181 -1.592 N1 SBI 15 SBI C10 C10 C 0 1 Y N N 64.933 36.442 88.412 0.167 0.179 0.549 C10 SBI 16 SBI C11 C11 C 0 1 Y N N 64.179 36.325 87.201 -1.149 -0.012 0.936 C11 SBI 17 SBI H2 H2 H 0 1 N N N 66.745 35.987 84.950 -0.740 -0.089 4.282 H2 SBI 18 SBI H3 H3 H 0 1 N N N 68.081 36.194 87.064 1.593 0.251 3.608 H3 SBI 19 SBI H51 1H5 H 0 1 N N N 67.273 37.198 91.464 3.834 0.151 -0.295 H51 SBI 20 SBI H52 2H5 H 0 1 N N N 66.559 38.353 90.438 2.562 -1.084 -0.125 H52 SBI 21 SBI H61 1H6 H 0 1 N N N 65.238 35.769 91.546 1.996 1.798 -0.966 H61 SBI 22 SBI H62 2H6 H 0 1 N N N 64.722 37.365 91.797 2.253 0.466 -2.127 H62 SBI 23 SBI HN2 HN2 H 0 1 N N N 61.142 37.834 89.586 -1.078 -1.512 -3.107 HN2 SBI 24 SBI HN1 HN1 H 0 1 N N N 63.505 34.564 90.075 -0.570 2.126 -1.411 HN1 SBI 25 SBI H11 H11 H 0 1 N N N 63.076 36.361 87.217 -1.922 -0.088 0.186 H11 SBI 26 # 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 SBI C1 F1 SING N N 1 SBI C1 C2 DOUB Y N 2 SBI C1 C11 SING Y N 3 SBI C2 C3 SING Y N 4 SBI C2 H2 SING N N 5 SBI C3 C4 DOUB Y N 6 SBI C3 H3 SING N N 7 SBI C4 O1 SING N N 8 SBI C4 C10 SING Y N 9 SBI O1 C5 SING N N 10 SBI C5 C6 SING N N 11 SBI C5 H51 SING N N 12 SBI C5 H52 SING N N 13 SBI C6 C7 SING N N 14 SBI C6 H61 SING N N 15 SBI C6 H62 SING N N 16 SBI C7 C9 SING N N 17 SBI C7 N1 SING N N 18 SBI C7 C10 SING N N 19 SBI C9 O3 DOUB N N 20 SBI C9 N2 SING N N 21 SBI N2 C8 SING N N 22 SBI N2 HN2 SING N N 23 SBI C8 O2 DOUB N N 24 SBI C8 N1 SING N N 25 SBI N1 HN1 SING N N 26 SBI C10 C11 DOUB Y N 27 SBI C11 H11 SING N N 28 # 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 SBI SMILES ACDLabs 10.04 "Fc3ccc2OCCC1(C(=O)NC(=O)N1)c2c3" SBI SMILES_CANONICAL CACTVS 3.341 "Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1" SBI SMILES CACTVS 3.341 "Fc1ccc2OCC[C]3(NC(=O)NC3=O)c2c1" SBI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3" SBI SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1F)C3(CCO2)C(=O)NC(=O)N3" SBI InChI InChI 1.03 "InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1" SBI InChIKey InChI 1.03 LXANPKRCLVQAOG-NSHDSACASA-N # 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 SBI "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-6-fluoro-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione" SBI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S)-6-fluorospiro[chroman-4,5'-imidazolidine]-2',4'-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SBI "Create component" 1999-07-08 RCSB SBI "Modify descriptor" 2011-06-04 RCSB #