data_D53
# 
_chem_comp.id                                    D53 
_chem_comp.name                                  "2-(benzylamino)ethanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-25 
_chem_comp.pdbx_modified_date                    2012-10-26 
_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                        215.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D53 
_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        4FOY 
_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 
D53 CAD CAD C 0 1 Y N N -6.247 -7.478 -41.215 -5.434 0.004  0.620  CAD D53 1  
D53 CAE CAE C 0 1 Y N N -6.961 -8.206 -40.250 -4.796 1.197  0.339  CAE D53 2  
D53 CAF CAF C 0 1 Y N N -5.459 -6.375 -40.851 -4.797 -1.197 0.369  CAF D53 3  
D53 CAG CAG C 0 1 Y N N -6.891 -7.826 -38.907 -3.521 1.190  -0.194 CAG D53 4  
D53 CAH CAH C 0 1 Y N N -5.394 -5.995 -39.507 -3.521 -1.204 -0.164 CAH D53 5  
D53 CAI CAI C 0 1 N N N -4.713 -6.193 -35.080 0.863  -0.010 -0.470 CAI D53 6  
D53 CAJ CAJ C 0 1 N N N -3.429 -6.540 -34.327 1.860  0.006  0.691  CAJ D53 7  
D53 CAK CAK C 0 1 N N N -6.029 -6.305 -37.080 -1.493 -0.018 -1.027 CAK D53 8  
D53 CAM CAM C 0 1 Y N N -6.126 -6.714 -38.543 -2.883 -0.010 -0.445 CAM D53 9  
D53 NAL NAL N 0 1 N N N -4.825 -6.808 -36.413 -0.507 -0.003 0.061  NAL D53 10 
D53 OAA OAA O 0 1 N N N -1.591 -5.928 -32.483 3.839  -1.248 -0.585 OAA D53 11 
D53 OAB OAB O 0 1 N N N -2.472 -4.113 -33.815 3.839  1.226  -0.619 OAB D53 12 
D53 OAC OAC O 0 1 N N N -3.841 -5.106 -32.069 4.438  0.014  1.272  OAC D53 13 
D53 SAN SAN S 0 1 N N N -2.832 -5.353 -33.114 3.551  -0.002 0.035  SAN D53 14 
D53 H1  H1  H 0 1 N N N -6.305 -7.771 -42.253 -6.429 0.009  1.041  H1  D53 15 
D53 H2  H2  H 0 1 N N N -7.561 -9.055 -40.544 -5.295 2.135  0.534  H2  D53 16 
D53 H3  H3  H 0 1 N N N -4.909 -5.826 -41.601 -5.295 -2.129 0.590  H3  D53 17 
D53 H4  H4  H 0 1 N N N -7.425 -8.388 -38.155 -3.023 2.123  -0.415 H4  D53 18 
D53 H5  H5  H 0 1 N N N -4.785 -5.154 -39.210 -3.023 -2.142 -0.359 H5  D53 19 
D53 H6  H6  H 0 1 N N N -4.756 -5.101 -35.201 1.016  0.872  -1.092 H6  D53 20 
D53 H7  H7  H 0 1 N N N -5.568 -6.528 -34.474 1.016  -0.908 -1.068 H7  D53 21 
D53 H8  H8  H 0 1 N N N -3.602 -7.490 -33.801 1.707  0.904  1.289  H8  D53 22 
D53 H9  H9  H 0 1 N N N -2.634 -6.675 -35.075 1.707  -0.876 1.313  H9  D53 23 
D53 H10 H10 H 0 1 N N N -6.025 -5.206 -37.025 -1.356 -0.916 -1.629 H10 D53 24 
D53 H11 H11 H 0 1 N N N -6.910 -6.695 -36.550 -1.357 0.864  -1.653 H11 D53 25 
D53 H12 H12 H 0 1 N N N -4.886 -7.802 -36.318 -0.654 0.787  0.672  H12 D53 26 
D53 H13 H13 H 0 1 N N N -4.063 -4.182 -32.054 5.385  0.012  1.077  H13 D53 27 
# 
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 
D53 CAD CAF DOUB Y N 1  
D53 CAD CAE SING Y N 2  
D53 CAF CAH SING Y N 3  
D53 CAE CAG DOUB Y N 4  
D53 CAH CAM DOUB Y N 5  
D53 CAG CAM SING Y N 6  
D53 CAM CAK SING N N 7  
D53 CAK NAL SING N N 8  
D53 NAL CAI SING N N 9  
D53 CAI CAJ SING N N 10 
D53 CAJ SAN SING N N 11 
D53 OAB SAN DOUB N N 12 
D53 SAN OAA DOUB N N 13 
D53 SAN OAC SING N N 14 
D53 CAD H1  SING N N 15 
D53 CAE H2  SING N N 16 
D53 CAF H3  SING N N 17 
D53 CAG H4  SING N N 18 
D53 CAH H5  SING N N 19 
D53 CAI H6  SING N N 20 
D53 CAI H7  SING N N 21 
D53 CAJ H8  SING N N 22 
D53 CAJ H9  SING N N 23 
D53 CAK H10 SING N N 24 
D53 CAK H11 SING N N 25 
D53 NAL H12 SING N N 26 
D53 OAC H13 SING N N 27 
# 
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 
D53 SMILES           ACDLabs              12.01 "O=S(=O)(O)CCNCc1ccccc1"                                                             
D53 InChI            InChI                1.03  "InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)" 
D53 InChIKey         InChI                1.03  DRWVGXPRVWLEPQ-UHFFFAOYSA-N                                                          
D53 SMILES_CANONICAL CACTVS               3.370 "O[S](=O)(=O)CCNCc1ccccc1"                                                           
D53 SMILES           CACTVS               3.370 "O[S](=O)(=O)CCNCc1ccccc1"                                                           
D53 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNCCS(=O)(=O)O"                                                           
D53 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CNCCS(=O)(=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 
D53 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(benzylamino)ethanesulfonic acid"         
D53 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(phenylmethyl)amino]ethanesulfonic 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 
D53 "Create component" 2012-06-25 RCSB 
D53 "Initial release"  2012-10-26 RCSB 
# 
