data_BM1
# 
_chem_comp.id                                    BM1 
_chem_comp.name                                  (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BM+21.1326 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-20 
_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                        281.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BM1 
_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        1C0T 
_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 
BM1 S1   S1   S 0 1 N N N 1.171  -38.567 25.976 -1.306 1.892  0.063  S1   BM1 1  
BM1 C2   C2   C 0 1 N N N 2.372  -39.515 25.078 -3.021 1.216  0.009  C2   BM1 2  
BM1 C3   C3   C 0 1 N N N 3.223  -38.664 24.382 -2.734 -0.305 -0.120 C3   BM1 3  
BM1 C5   C5   C 0 1 N N R 1.543  -37.023 25.043 -0.395 0.308  -0.150 C5   BM1 4  
BM1 N4   N4   N 0 1 N N N 2.406  -37.508 23.976 -1.452 -0.516 -0.807 N4   BM1 5  
BM1 C6   C6   C 0 1 N N N 1.769  -37.454 22.727 -0.853 -1.159 -1.826 C6   BM1 6  
BM1 OE   OE   O 0 1 N N N 2.170  -37.946 21.693 -1.274 -2.166 -2.362 OE   BM1 7  
BM1 C7   C7   C 0 1 Y N N 0.555  -36.685 22.936 0.391  -0.456 -2.195 C7   BM1 8  
BM1 C12  C12  C 0 1 Y N N 0.358  -36.493 24.298 0.697  0.468  -1.169 C12  BM1 9  
BM1 C8   C8   C 0 1 Y N N -0.359 -36.179 22.011 1.252  -0.572 -3.285 C8   BM1 10 
BM1 C9   C9   C 0 1 Y N N -1.482 -35.473 22.465 2.366  0.237  -3.372 C9   BM1 11 
BM1 C10  C10  C 0 1 Y N N -1.686 -35.278 23.841 2.637  1.158  -2.376 C10  BM1 12 
BM1 C11  C11  C 0 1 Y N N -0.773 -35.788 24.759 1.796  1.268  -1.281 C11  BM1 13 
BM1 C13  C13  C 0 1 Y N N 2.139  -35.929 25.963 0.093  -0.272 1.150  C13  BM1 14 
BM1 C14  C14  C 0 1 Y N N 3.290  -35.231 25.573 0.433  0.564  2.197  C14  BM1 15 
BM1 C15  C15  C 0 1 Y N N 3.831  -34.214 26.367 0.888  0.031  3.388  C15  BM1 16 
BM1 CA   CA   C 0 1 N N N 5.061  -33.494 25.924 1.263  0.943  4.527  CA   BM1 17 
BM1 C16  C16  C 0 1 Y N N 3.201  -33.886 27.583 0.993  -1.339 3.537  C16  BM1 18 
BM1 C17  C17  C 0 1 Y N N 2.047  -34.574 27.988 0.649  -2.176 2.492  C17  BM1 19 
BM1 C18  C18  C 0 1 Y N N 1.520  -35.594 27.181 0.199  -1.642 1.298  C18  BM1 20 
BM1 H21  1H2  H 0 1 N N N 2.931  -40.216 25.740 -3.560 1.437  0.930  H21  BM1 21 
BM1 H22  2H2  H 0 1 N N N 1.895  -40.268 24.409 -3.563 1.589  -0.859 H22  BM1 22 
BM1 H31  1H3  H 0 1 N N N 4.135  -38.382 24.957 -2.690 -0.751 0.873  H31  BM1 23 
BM1 H32  2H3  H 0 1 N N N 3.745  -39.158 23.530 -3.533 -0.777 -0.692 H32  BM1 24 
BM1 H81  1H8  H 0 1 N N N -0.195 -36.335 20.931 1.049  -1.296 -4.061 H81  BM1 25 
BM1 H91  1H9  H 0 1 N N N -2.206 -35.070 21.737 3.029  0.151  -4.220 H91  BM1 26 
BM1 H101 1H10 H 0 0 N N N -2.567 -34.721 24.202 3.506  1.794  -2.452 H101 BM1 27 
BM1 H111 1H11 H 0 0 N N N -0.943 -35.635 25.838 2.013  1.986  -0.504 H111 BM1 28 
BM1 H141 1H14 H 0 0 N N N 3.781  -35.487 24.619 0.351  1.634  2.081  H141 BM1 29 
BM1 HA1  1HA  H 0 1 N N N 5.492  -32.683 26.556 2.320  1.199  4.455  HA1  BM1 30 
BM1 HA2  2HA  H 0 1 N N N 5.858  -34.247 25.725 0.664  1.852  4.477  HA2  BM1 31 
BM1 HA3  3HA  H 0 1 N N N 4.881  -33.085 24.902 1.076  0.437  5.475  HA3  BM1 32 
BM1 H161 1H16 H 0 0 N N N 3.613  -33.086 28.221 1.344  -1.756 4.469  H161 BM1 33 
BM1 H171 1H17 H 0 0 N N N 1.554  -34.313 28.939 0.731  -3.246 2.608  H171 BM1 34 
BM1 H181 1H18 H 0 0 N N N 0.615  -36.134 27.505 -0.068 -2.296 0.481  H181 BM1 35 
# 
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 
BM1 S1  C2   SING N N 1  
BM1 S1  C5   SING N N 2  
BM1 C2  C3   SING N N 3  
BM1 C2  H21  SING N N 4  
BM1 C2  H22  SING N N 5  
BM1 C3  N4   SING N N 6  
BM1 C3  H31  SING N N 7  
BM1 C3  H32  SING N N 8  
BM1 C5  N4   SING N N 9  
BM1 C5  C12  SING N N 10 
BM1 C5  C13  SING N N 11 
BM1 N4  C6   SING N N 12 
BM1 C6  OE   DOUB N N 13 
BM1 C6  C7   SING N N 14 
BM1 C7  C12  DOUB Y N 15 
BM1 C7  C8   SING Y N 16 
BM1 C12 C11  SING Y N 17 
BM1 C8  C9   DOUB Y N 18 
BM1 C8  H81  SING N N 19 
BM1 C9  C10  SING Y N 20 
BM1 C9  H91  SING N N 21 
BM1 C10 C11  DOUB Y N 22 
BM1 C10 H101 SING N N 23 
BM1 C11 H111 SING N N 24 
BM1 C13 C14  DOUB Y N 25 
BM1 C13 C18  SING Y N 26 
BM1 C14 C15  SING Y N 27 
BM1 C14 H141 SING N N 28 
BM1 C15 CA   SING N N 29 
BM1 C15 C16  DOUB Y N 30 
BM1 CA  HA1  SING N N 31 
BM1 CA  HA2  SING N N 32 
BM1 CA  HA3  SING N N 33 
BM1 C16 C17  SING Y N 34 
BM1 C16 H161 SING N N 35 
BM1 C17 C18  DOUB Y N 36 
BM1 C17 H171 SING N N 37 
BM1 C18 H181 SING N N 38 
# 
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 
BM1 SMILES           ACDLabs              10.04 O=C2c1c(cccc1)C3(SCCN23)c4cccc(c4)C                                                                              
BM1 InChI            InChI                1.02b InChI=1/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1 
BM1 InChIKey         InChI                1.02b FQVDJZWFSZSGGA-QGZVFWFLBG                                                                                        
BM1 SMILES_CANONICAL CACTVS               3.341 Cc1cccc(c1)[C@]23SCCN2C(=O)c4ccccc34                                                                             
BM1 SMILES           CACTVS               3.341 Cc1cccc(c1)[C]23SCCN2C(=O)c4ccccc34                                                                              
BM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)[C@@]23c4ccccc4C(=O)N2CCS3                                                                            
BM1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)C23c4ccccc4C(=O)N2CCS3                                                                                
# 
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 
BM1 "SYSTEMATIC NAME" ACDLabs              10.04 (9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one 
BM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (9bR)-9b-(3-methylphenyl)-2,3-dihydro-[1,3]thiazolo[3,2-b]isoindol-5-one     
# 
