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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h13-14H 
SBI InChIKey         InChI                1.02b LXANPKRCLVQAOG-BTXWKOGIDA                                                                                                
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                                                                                        
# 
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"                       
# 
