data_2BL
# 
_chem_comp.id                                    2BL 
_chem_comp.name                                  "(3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N O5 S" 
_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                        297.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2BL 
_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        1BTU 
_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 
2BL C   C   C 0 1 N N N -8.927  24.118 38.557 -0.854 -0.718 1.867  C   2BL 1  
2BL CA  CA  C 0 1 N N R -10.015 24.202 37.519 0.399  -0.697 2.717  CA  2BL 2  
2BL CB  CB  C 0 1 N N S -10.222 22.821 36.947 0.851  0.499  1.864  CB  2BL 3  
2BL CC  CC  C 0 1 N N N -9.067  22.366 36.138 2.071  0.219  1.026  CC  2BL 4  
2BL CD  CD  C 0 1 N N N -11.267 24.695 38.242 0.142  -0.344 4.184  CD  2BL 5  
2BL CE  CE  C 0 1 N N N -11.105 26.180 38.602 -0.342 -1.588 4.930  CE  2BL 6  
2BL CF  CF  C 0 1 Y N N -10.729 19.155 37.816 -0.552 0.384  -1.616 CF  2BL 7  
2BL CG1 CG1 C 0 1 Y N N -10.256 18.503 36.738 -1.300 -0.642 -2.162 CG1 2BL 8  
2BL CG2 CG2 C 0 1 Y N N -10.549 18.797 39.119 0.612  0.796  -2.236 CG2 2BL 9  
2BL CH1 CH1 C 0 1 Y N N -9.529  17.288 36.980 -0.880 -1.260 -3.325 CH1 2BL 10 
2BL CH2 CH2 C 0 1 Y N N -9.821  17.594 39.410 1.034  0.175  -3.397 CH2 2BL 11 
2BL CI  CI  C 0 1 Y N N -9.386  16.910 38.284 0.286  -0.851 -3.942 CI  2BL 12 
2BL CJ  CJ  C 0 1 N N N -8.584  15.700 38.545 0.744  -1.525 -5.210 CJ  2BL 13 
2BL O   O   O 0 1 N N N -9.079  24.252 39.746 -1.852 -1.407 1.847  O   2BL 14 
2BL OA  OA  O 0 1 N N N -8.471  21.290 36.354 1.947  -0.220 -0.092 OA  2BL 15 
2BL OB  OB  O 0 1 N N N -8.637  23.138 35.229 3.295  0.457  1.522  OB  2BL 16 
2BL OC  OC  O 0 1 N N N -12.737 20.690 38.489 -2.486 0.937  -0.055 OC  2BL 17 
2BL OD  OD  O 0 1 N N N -11.957 20.816 36.182 -0.466 2.450  -0.130 OD  2BL 18 
2BL S   S   S 0 1 N N N -11.619 20.599 37.587 -1.087 1.172  -0.133 S   2BL 19 
2BL N   N   N 0 1 N N N -10.572 21.825 37.965 -0.420 0.343  1.135  N   2BL 20 
2BL HA  HA  H 0 1 N N N -9.764  24.894 36.681 1.024  -1.581 2.597  HA  2BL 21 
2BL HB  HB  H 0 1 N N N -11.099 22.912 36.264 0.924  1.432  2.423  HB  2BL 22 
2BL HD1 1HD H 0 1 N N N -12.194 24.504 37.653 -0.619 0.433  4.242  HD1 2BL 23 
2BL HD2 2HD H 0 1 N N N -11.510 24.070 39.133 1.065  0.015  4.638  HD2 2BL 24 
2BL HE1 1HE H 0 1 N N N -12.018 26.539 39.129 -0.525 -1.337 5.975  HE1 2BL 25 
2BL HE2 2HE H 0 1 N N N -10.177 26.370 39.190 -1.265 -1.948 4.476  HE2 2BL 26 
2BL HE3 3HE H 0 1 N N N -10.861 26.804 37.710 0.418  -2.366 4.872  HE3 2BL 27 
2BL HG1 HG1 H 0 1 N N N -10.448 18.929 35.739 -2.212 -0.961 -1.680 HG1 2BL 28 
2BL HG2 HG2 H 0 1 N N N -10.972 19.449 39.900 1.196  1.598  -1.810 HG2 2BL 29 
2BL HH1 HH1 H 0 1 N N N -9.091  16.661 36.184 -1.464 -2.062 -3.751 HH1 2BL 30 
2BL HH2 HH2 H 0 1 N N N -9.610  17.221 40.426 1.946  0.495  -3.879 HH2 2BL 31 
2BL HJ1 1HJ H 0 1 N N N -8.467  15.391 39.610 0.323  -1.006 -6.070 HJ1 2BL 32 
2BL HJ2 2HJ H 0 1 N N N -8.992  14.847 37.953 1.833  -1.495 -5.265 HJ2 2BL 33 
2BL HJ3 3HJ H 0 1 N N N -7.578  15.812 38.077 0.409  -2.562 -5.211 HJ3 2BL 34 
2BL HOB HOB H 0 1 N N N -7.896  22.846 34.710 4.078  0.277  0.984  HOB 2BL 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 
2BL C   CA  SING N N 1  
2BL C   O   DOUB N N 2  
2BL C   N   SING N N 3  
2BL CA  CB  SING N N 4  
2BL CA  CD  SING N N 5  
2BL CA  HA  SING N N 6  
2BL CB  CC  SING N N 7  
2BL CB  N   SING N N 8  
2BL CB  HB  SING N N 9  
2BL CC  OA  DOUB N N 10 
2BL CC  OB  SING N N 11 
2BL CD  CE  SING N N 12 
2BL CD  HD1 SING N N 13 
2BL CD  HD2 SING N N 14 
2BL CE  HE1 SING N N 15 
2BL CE  HE2 SING N N 16 
2BL CE  HE3 SING N N 17 
2BL CF  CG1 DOUB Y N 18 
2BL CF  CG2 SING Y N 19 
2BL CF  S   SING N N 20 
2BL CG1 CH1 SING Y N 21 
2BL CG1 HG1 SING N N 22 
2BL CG2 CH2 DOUB Y N 23 
2BL CG2 HG2 SING N N 24 
2BL CH1 CI  DOUB Y N 25 
2BL CH1 HH1 SING N N 26 
2BL CH2 CI  SING Y N 27 
2BL CH2 HH2 SING N N 28 
2BL CI  CJ  SING N N 29 
2BL CJ  HJ1 SING N N 30 
2BL CJ  HJ2 SING N N 31 
2BL CJ  HJ3 SING N N 32 
2BL OB  HOB SING N N 33 
2BL OC  S   DOUB N N 34 
2BL OD  S   DOUB N N 35 
2BL S   N   SING N N 36 
# 
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 
2BL SMILES           ACDLabs              10.04 O=C2N(S(=O)(=O)c1ccc(cc1)C)C(C(=O)O)C2CC                                                                                          
2BL InChI            InChI                1.02b InChI=1/C13H15NO5S/c1-3-10-11(13(16)17)14(12(10)15)20(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3,(H,16,17)/t10-,11+/m1/s1/f/h16H 
2BL InChIKey         InChI                1.02b QWRJBKGTEVHFRI-GROJCGASDY                                                                                                         
2BL SMILES_CANONICAL CACTVS               3.341 CC[C@@H]1[C@H](N(C1=O)[S](=O)(=O)c2ccc(C)cc2)C(O)=O                                                                               
2BL SMILES           CACTVS               3.341 CC[CH]1[CH](N(C1=O)[S](=O)(=O)c2ccc(C)cc2)C(O)=O                                                                                  
2BL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(cc2)C)C(=O)O                                                                                 
2BL SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(N(C1=O)S(=O)(=O)c2ccc(cc2)C)C(=O)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 
2BL "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3R)-3-ethyl-1-[(4-methylphenyl)sulfonyl]-4-oxoazetidine-2-carboxylic acid" 
2BL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxo-azetidine-2-carboxylic acid"  
# 
