data_0V8
# 
_chem_comp.id                                    0V8 
_chem_comp.name                                  "2-[(3-bromobenzyl)amino]ethanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 Br 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                     2012-07-02 
_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                        294.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0V8 
_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        4FPY 
_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 
0V8 CAE CAE C  0 1 Y N N 7.344 -8.228 39.697 2.776  2.572  -0.544 CAE 0V8 1  
0V8 CAF CAF C  0 1 Y N N 6.618 -7.381 40.553 3.672  1.520  -0.543 CAF 0V8 2  
0V8 CAG CAG C  0 1 Y N N 7.305 -8.009 38.324 1.503  2.395  -0.033 CAG 0V8 3  
0V8 CAH CAH C  0 1 Y N N 5.834 -6.108 38.663 2.020  0.112  0.470  CAH 0V8 4  
0V8 CAI CAI C  0 1 N N N 4.827 -6.244 34.565 -2.526 0.333  0.470  CAI 0V8 5  
0V8 CAJ CAJ C  0 1 N N N 3.531 -6.669 33.873 -3.432 -0.130 -0.673 CAJ 0V8 6  
0V8 CAK CAK C  0 1 N N N 6.461 -6.664 36.325 -0.261 0.976  1.035  CAK 0V8 7  
0V8 CAM CAM C  0 1 Y N N 5.871 -6.338 40.040 3.294  0.289  -0.036 CAM 0V8 8  
0V8 CAN CAN C  0 1 Y N N 6.555 -6.933 37.817 1.127  1.168  0.478  CAN 0V8 9  
0V8 NAL NAL N  0 1 N N N 5.113 -6.962 35.819 -1.161 0.530  -0.037 NAL 0V8 10 
0V8 OAA OAA O  0 1 N N N 2.659 -4.279 33.380 -5.912 -0.828 -1.263 OAA 0V8 11 
0V8 OAB OAB O  0 1 N N N 3.930 -5.346 31.593 -5.165 -1.484 0.838  OAB 0V8 12 
0V8 OAC OAC O  0 1 N N N 1.663 -6.016 32.056 -5.702 0.872  0.309  OAC 0V8 13 
0V8 SAO SAO S  0 1 N N N 2.907 -5.526 32.666 -5.117 -0.373 -0.047 SAO 0V8 14 
0V8 BR  BR  BR 0 0 N N N 4.866 -5.149 41.207 4.516  -1.154 -0.049 BR  0V8 15 
0V8 H1  H1  H  0 1 N N N 7.927 -9.042 40.102 3.071  3.532  -0.939 H1  0V8 16 
0V8 H2  H2  H  0 1 N N N 6.644 -7.547 41.620 4.668  1.658  -0.939 H2  0V8 17 
0V8 H3  H3  H  0 1 N N N 7.846 -8.660 37.653 0.803  3.218  -0.033 H3  0V8 18 
0V8 H4  H4  H  0 1 N N N 5.248 -5.294 38.262 1.724  -0.848 0.865  H4  0V8 19 
0V8 H5  H5  H  0 1 N N N 5.661 -6.420 33.870 -2.902 1.273  0.874  H5  0V8 20 
0V8 H6  H6  H  0 1 N N N 4.759 -5.170 34.792 -2.516 -0.423 1.255  H6  0V8 21 
0V8 H7  H7  H  0 1 N N N 2.760 -6.801 34.646 -3.442 0.626  -1.458 H7  0V8 22 
0V8 H8  H8  H  0 1 N N N 3.714 -7.630 33.369 -3.055 -1.069 -1.077 H8  0V8 23 
0V8 H9  H9  H  0 1 N N N 7.191 -7.297 35.799 -0.235 0.225  1.824  H9  0V8 24 
0V8 H10 H10 H  0 1 N N N 6.690 -5.605 36.135 -0.622 1.920  1.443  H10 0V8 25 
0V8 H11 H11 H  0 1 N N N 4.441 -6.690 36.508 -0.813 -0.309 -0.475 H11 0V8 26 
0V8 H12 H12 H  0 1 N N N 1.742 -4.045 33.300 -6.846 -1.000 -1.080 H12 0V8 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 
0V8 OAB SAO DOUB N N 1  
0V8 OAC SAO DOUB N N 2  
0V8 SAO OAA SING N N 3  
0V8 SAO CAJ SING N N 4  
0V8 CAJ CAI SING N N 5  
0V8 CAI NAL SING N N 6  
0V8 NAL CAK SING N N 7  
0V8 CAK CAN SING N N 8  
0V8 CAN CAG DOUB Y N 9  
0V8 CAN CAH SING Y N 10 
0V8 CAG CAE SING Y N 11 
0V8 CAH CAM DOUB Y N 12 
0V8 CAE CAF DOUB Y N 13 
0V8 CAM CAF SING Y N 14 
0V8 CAM BR  SING N N 15 
0V8 CAE H1  SING N N 16 
0V8 CAF H2  SING N N 17 
0V8 CAG H3  SING N N 18 
0V8 CAH H4  SING N N 19 
0V8 CAI H5  SING N N 20 
0V8 CAI H6  SING N N 21 
0V8 CAJ H7  SING N N 22 
0V8 CAJ H8  SING N N 23 
0V8 CAK H9  SING N N 24 
0V8 CAK H10 SING N N 25 
0V8 NAL H11 SING N N 26 
0V8 OAA H12 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 
0V8 SMILES           ACDLabs              12.01 "Brc1cc(ccc1)CNCCS(=O)(=O)O"                                                                  
0V8 InChI            InChI                1.03  "InChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)" 
0V8 InChIKey         InChI                1.03  ZPPIYSKMLNAVOI-UHFFFAOYSA-N                                                                   
0V8 SMILES_CANONICAL CACTVS               3.370 "O[S](=O)(=O)CCNCc1cccc(Br)c1"                                                                
0V8 SMILES           CACTVS               3.370 "O[S](=O)(=O)CCNCc1cccc(Br)c1"                                                                
0V8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Br)CNCCS(=O)(=O)O"                                                                
0V8 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Br)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 
0V8 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(3-bromobenzyl)amino]ethanesulfonic acid"       
0V8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-bromophenyl)methylamino]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 
0V8 "Create component" 2012-07-02 RCSB 
0V8 "Initial release"  2012-10-26 RCSB 
# 
