data_2BL
# 
_chem_comp.id                                    2BL 
_chem_comp.name                                  "(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O6 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                    2024-09-27 
_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                        315.342 
_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        Corina 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 C1  C1  C 0 1 N N N N N N -8.927  24.118 38.557 -3.139 -0.864 -0.755 C1  2BL 1  
2BL C2  C2  C 0 1 N N R N N N -10.015 24.202 37.519 -2.682 -0.446 0.619  C2  2BL 2  
2BL C3  C3  C 0 1 N N S N N N -10.222 22.821 36.947 -1.163 -0.259 0.616  C3  2BL 3  
2BL C4  C4  C 0 1 N N N N N N -9.067  22.366 36.138 -0.496 -1.571 0.294  C4  2BL 4  
2BL C5  C5  C 0 1 N N N N N N -11.267 24.695 38.242 -3.357 0.873  1.002  C5  2BL 5  
2BL C6  C6  C 0 1 N N N N N N -11.105 26.180 38.602 -4.861 0.646  1.166  C6  2BL 6  
2BL C7  C7  C 0 1 Y N N N N N -10.729 19.155 37.816 1.933  0.784  -0.039 C7  2BL 7  
2BL C8  C8  C 0 1 Y N N N N N -10.256 18.503 36.738 2.658  0.529  -1.188 C8  2BL 8  
2BL C9  C9  C 0 1 Y N N N N N -10.549 18.797 39.119 2.358  0.275  1.174  C9  2BL 9  
2BL C10 C10 C 0 1 Y N N N N N -9.529  17.288 36.980 3.807  -0.237 -1.125 C10 2BL 10 
2BL C11 C11 C 0 1 Y N N N N N -9.821  17.594 39.410 3.508  -0.491 1.237  C11 2BL 11 
2BL C12 C12 C 0 1 Y N N N N N -9.386  16.910 38.284 4.232  -0.746 0.088  C12 2BL 12 
2BL C13 C13 C 0 1 N N N N N N -8.584  15.700 38.545 5.485  -1.581 0.156  C13 2BL 13 
2BL O1  O1  O 0 1 N N N N N N -8.471  21.290 36.354 -0.026 -1.756 -0.803 O1  2BL 14 
2BL O2  O2  O 0 1 N N N N N N -8.637  23.138 35.229 -0.424 -2.534 1.226  O2  2BL 15 
2BL O3  O3  O 0 1 N N N N N N -12.737 20.690 38.489 0.278  2.303  1.183  O3  2BL 16 
2BL O4  O4  O 0 1 N N N N N N -11.957 20.816 36.182 0.594  2.573  -1.281 O4  2BL 17 
2BL S1  S1  S 0 1 N N N N N N -11.619 20.599 37.587 0.472  1.766  -0.118 S1  2BL 18 
2BL N1  N1  N 0 1 N N N N N N -10.572 21.825 37.965 -0.795 0.737  -0.393 N1  2BL 19 
2BL HA  HA  H 0 1 N N N N N N -9.768  24.885 36.693 -2.952 -1.216 1.342  HA  2BL 20 
2BL HB  HB  H 0 1 N N N N N N -11.087 22.912 36.274 -0.837 0.083  1.599  HB  2BL 21 
2BL HD1 HD1 H 0 1 N N N N N N -12.141 24.571 37.585 -2.940 1.236  1.941  HD1 2BL 22 
2BL HD2 HD2 H 0 1 N N N N N N -11.411 24.110 39.162 -3.185 1.610  0.218  HD2 2BL 23 
2BL HE1 HE1 H 0 1 N N N N N N -11.066 26.291 39.696 -5.343 1.585  1.439  HE1 2BL 24 
2BL HE2 HE2 H 0 1 N N N N N N -10.173 26.564 38.162 -5.279 0.283  0.227  HE2 2BL 25 
2BL HE3 HE3 H 0 1 N N N N N N -11.960 26.748 38.206 -5.034 -0.092 1.950  HE3 2BL 26 
2BL HG1 HG1 H 0 1 N N N N N N -10.416 18.876 35.737 2.325  0.927  -2.135 HG1 2BL 27 
2BL HG2 HG2 H 0 1 N N N N N N -10.946 19.407 39.917 1.793  0.474  2.072  HG2 2BL 28 
2BL HH1 HH1 H 0 1 N N N N N N -9.116  16.703 36.171 4.372  -0.437 -2.023 HH1 2BL 29 
2BL HH2 HH2 H 0 1 N N N N N N -9.629  17.252 40.416 3.840  -0.889 2.184  HH2 2BL 30 
2BL HJ1 HJ1 H 0 1 N N N N N N -8.384  15.180 37.596 6.344  -0.934 0.334  HJ1 2BL 31 
2BL HJ2 HJ2 H 0 1 N N N N N N -7.631  15.986 39.014 5.397  -2.301 0.970  HJ2 2BL 32 
2BL HJ3 HJ3 H 0 1 N N N N N N -9.139  15.031 39.220 5.619  -2.113 -0.786 HJ3 2BL 33 
2BL HOB HOB H 0 1 N N N N N N -7.871  22.752 34.821 0.013  -3.359 0.973  HOB 2BL 34 
2BL O5  O5  O 0 1 N N N N N N -8.572  23.043 38.973 -2.332 -0.999 -1.645 O5  2BL 35 
2BL O6  O6  O 0 1 N N N N N N -8.315  25.313 39.050 -4.441 -1.092 -0.988 O6  2BL 36 
2BL H16 H16 H 0 1 N N N N N N -9.714  21.387 38.233 -1.295 0.793  -1.223 H16 2BL 37 
2BL H17 H17 H 0 1 N N N N N N -7.654  25.088 39.694 -4.686 -1.359 -1.885 H17 2BL 38 
# 
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 C1  C2  SING N N 1  
2BL C2  C3  SING N N 2  
2BL C2  C5  SING N N 3  
2BL C2  HA  SING N N 4  
2BL C3  C4  SING N N 5  
2BL C3  N1  SING N N 6  
2BL C3  HB  SING N N 7  
2BL C4  O1  DOUB N N 8  
2BL C4  O2  SING N N 9  
2BL C5  C6  SING N N 10 
2BL C5  HD1 SING N N 11 
2BL C5  HD2 SING N N 12 
2BL C6  HE1 SING N N 13 
2BL C6  HE2 SING N N 14 
2BL C6  HE3 SING N N 15 
2BL C7  C8  DOUB Y N 16 
2BL C7  C9  SING Y N 17 
2BL C7  S1  SING N N 18 
2BL C8  C10 SING Y N 19 
2BL C8  HG1 SING N N 20 
2BL C9  C11 DOUB Y N 21 
2BL C9  HG2 SING N N 22 
2BL C10 C12 DOUB Y N 23 
2BL C10 HH1 SING N N 24 
2BL C11 C12 SING Y N 25 
2BL C11 HH2 SING N N 26 
2BL C12 C13 SING N N 27 
2BL C13 HJ1 SING N N 28 
2BL C13 HJ2 SING N N 29 
2BL C13 HJ3 SING N N 30 
2BL O2  HOB SING N N 31 
2BL O3  S1  DOUB N N 32 
2BL O4  S1  DOUB N N 33 
2BL S1  N1  SING N N 34 
2BL C1  O5  DOUB N N 35 
2BL C1  O6  SING N N 36 
2BL N1  H16 SING N N 37 
2BL O6  H17 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 
2BL SMILES           ACDLabs              10.04 "O=S(=O)(c1ccc(cc1)C)NC(C(=O)O)C(C(=O)O)CC"                                                                                               
2BL SMILES_CANONICAL CACTVS               3.341 "CC[C@H]([C@H](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O"                                                                                     
2BL SMILES           CACTVS               3.341 "CC[CH]([CH](N[S](=O)(=O)c1ccc(C)cc1)C(O)=O)C(O)=O"                                                                                       
2BL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O"                                                                                      
2BL SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O"                                                                                               
2BL InChI            InChI                1.03  "InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1" 
2BL InChIKey         InChI                1.03  KPHLTCNXHCHMOW-MNOVXSKESA-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 
2BL "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid"         
2BL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-2-ethyl-3-[(4-methylphenyl)sulfonylamino]butanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2BL "Create component"     1999-07-08 RCSB 
2BL "Modify aromatic_flag" 2011-06-04 RCSB 
2BL "Modify descriptor"    2011-06-04 RCSB 
2BL "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            2BL 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
