data_AD1
# 
_chem_comp.id                                    AD1 
_chem_comp.name                                  (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-10 
_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                        179.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AD1 
_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        2QMY 
_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 
AD1 CAG  CAG  C 0 1 N N N 16.843 -16.334 29.944 -2.670 -0.012 -0.251 CAG  AD1 1  
AD1 NAM  NAM  N 0 1 N N N 15.591 -15.913 30.599 -1.735 -1.121 -0.071 NAM  AD1 2  
AD1 CAA  CAA  C 0 1 N N N 14.244 -16.207 30.027 -2.132 -2.524 0.071  CAA  AD1 3  
AD1 CAI  CAI  C 0 1 N N N 15.844 -15.260 31.757 -0.434 -0.674 -0.052 CAI  AD1 4  
AD1 CAF  CAF  C 0 1 N N N 15.057 -14.353 32.543 0.723  -1.393 0.094  CAF  AD1 5  
AD1 CAK  CAK  C 0 1 N N N 15.616 -13.820 33.749 1.977  -0.760 0.089  CAK  AD1 6  
AD1 OAC  OAC  O 0 1 N N N 14.921 -13.045 34.407 2.997  -1.408 0.220  OAC  AD1 7  
AD1 CAJ  CAJ  C 0 1 N N N 16.951 -14.191 34.171 2.038  0.729  -0.082 CAJ  AD1 8  
AD1 OAB  OAB  O 0 1 N N N 17.453 -13.749 35.207 3.101  1.313  -0.092 OAB  AD1 9  
AD1 CAE  CAE  C 0 1 N N N 17.734 -15.094 33.385 0.769  1.462  -0.237 CAE  AD1 10 
AD1 CAH  CAH  C 0 1 N N N 17.170 -15.620 32.185 -0.392 0.785  -0.221 CAH  AD1 11 
AD1 CAL  CAL  C 0 1 N N S 17.745 -16.591 31.147 -1.822 1.265  -0.354 CAL  AD1 12 
AD1 OAD  OAD  O 0 1 N N N 19.107 -16.260 30.806 -2.147 2.166  0.706  OAD  AD1 13 
AD1 HAG1 HAG1 H 0 0 N N N 16.707 -17.234 29.326 -3.245 -0.153 -1.167 HAG1 AD1 14 
AD1 HAG2 HAG2 H 0 0 N N N 17.245 -15.595 29.236 -3.341 0.054  0.605  HAG2 AD1 15 
AD1 HAA1 HAA1 H 0 0 N N N 13.507 -16.279 30.841 -2.174 -2.991 -0.913 HAA1 AD1 16 
AD1 HAA2 HAA2 H 0 0 N N N 13.953 -15.399 29.340 -1.403 -3.047 0.690  HAA2 AD1 17 
AD1 HAA3 HAA3 H 0 0 N N N 14.279 -17.160 29.479 -3.114 -2.578 0.541  HAA3 AD1 18 
AD1 HAF  HAF  H 0 1 N N N 14.061 -14.077 32.230 0.670  -2.465 0.217  HAF  AD1 19 
AD1 HAE  HAE  H 0 1 N N N 18.731 -15.372 33.694 0.773  2.534  -0.362 HAE  AD1 20 
AD1 HAL  HAL  H 0 1 N N N 17.767 -17.633 31.499 -1.973 1.744  -1.322 HAL  AD1 21 
AD1 HOAD HOAD H 0 0 N N N 19.189 -16.187 29.862 -1.641 2.990  0.691  HOAD AD1 22 
# 
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 
AD1 CAG NAM  SING N N 1  
AD1 CAG CAL  SING N N 2  
AD1 CAG HAG1 SING N N 3  
AD1 CAG HAG2 SING N N 4  
AD1 NAM CAI  SING N N 5  
AD1 CAA NAM  SING N N 6  
AD1 CAA HAA1 SING N N 7  
AD1 CAA HAA2 SING N N 8  
AD1 CAA HAA3 SING N N 9  
AD1 CAI CAH  SING N N 10 
AD1 CAI CAF  DOUB N N 11 
AD1 CAF CAK  SING N N 12 
AD1 CAF HAF  SING N N 13 
AD1 CAK CAJ  SING N N 14 
AD1 CAK OAC  DOUB N N 15 
AD1 CAJ OAB  DOUB N N 16 
AD1 CAE CAJ  SING N N 17 
AD1 CAE HAE  SING N N 18 
AD1 CAH CAE  DOUB N N 19 
AD1 CAL CAH  SING N N 20 
AD1 CAL HAL  SING N N 21 
AD1 OAD CAL  SING N N 22 
AD1 OAD HOAD SING N N 23 
# 
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 
AD1 SMILES           ACDLabs              10.04 O=C1C=C2C(=CC1=O)N(CC2O)C                                                        
AD1 InChI            InChI                1.02b InChI=1/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1 
AD1 InChIKey         InChI                1.02b RPHLQSHHTJORHI-SECBINFHBA                                                        
AD1 SMILES_CANONICAL CACTVS               3.341 CN1C[C@@H](O)C2=CC(=O)C(=O)C=C12                                                 
AD1 SMILES           CACTVS               3.341 CN1C[CH](O)C2=CC(=O)C(=O)C=C12                                                   
AD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C[C@H](C2=CC(=O)C(=O)C=C21)O                                                  
AD1 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CC(C2=CC(=O)C(=O)C=C21)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 
AD1 "SYSTEMATIC NAME" ACDLabs              10.04 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione 
AD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione     
# 
