data_JKK
# 
_chem_comp.id                                    JKK 
_chem_comp.name                                  "2-[(3-chlorobenzyl)amino]ethanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 Cl 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                     2012-06-29 
_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                        249.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JKK 
_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        4FPF 
_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 
JKK CAE CAE C  0 1 Y N N -7.212 -8.056 -39.930 3.782  2.033  -0.512 CAE JKK 1  
JKK CAF CAF C  0 1 Y N N -6.443 -7.328 -40.812 4.585  0.908  -0.547 CAF JKK 2  
JKK CAG CAG C  0 1 Y N N -7.170 -7.739 -38.544 2.502  1.953  0.004  CAG JKK 3  
JKK CAH CAH C  0 1 Y N N -5.629 -6.022 -39.029 2.825  -0.377 0.448  CAH JKK 4  
JKK CAI CAI C  0 1 N N N -4.793 -6.090 -34.803 -1.690 0.238  0.473  CAI JKK 5  
JKK CAJ CAJ C  0 1 N N N -3.486 -6.506 -34.110 -2.640 -0.106 -0.676 CAJ JKK 6  
JKK CAK CAK C  0 1 N N N -6.319 -6.372 -36.602 0.626  0.660  1.039  CAK JKK 7  
JKK CAM CAM C  0 1 Y N N -5.663 -6.331 -40.390 4.107  -0.298 -0.067 CAM JKK 8  
JKK CAN CAN C  0 1 Y N N -6.407 -6.749 -38.136 2.021  0.747  0.478  CAN JKK 9  
JKK NAL NAL N  0 1 N N N -5.098 -6.822 -35.980 -0.316 0.331  -0.039 NAL JKK 10 
JKK OAA OAA O  0 1 N N N -2.560 -4.120 -33.544 -4.807 1.059  0.355  OAA JKK 11 
JKK OAB OAB O  0 1 N N N -3.838 -5.175 -31.813 -5.175 -0.563 -1.268 OAB JKK 12 
JKK OAC OAC O  0 1 N N N -1.622 -5.964 -32.301 -4.477 -1.352 0.804  OAC JKK 13 
JKK SAO SAO S  0 1 N N N -2.846 -5.387 -32.884 -4.337 -0.221 -0.045 SAO JKK 14 
JKK CL  CL  CL 0 0 N N N -4.695 -5.410 -41.465 5.114  -1.711 -0.112 CL  JKK 15 
JKK H1  H1  H  0 1 N N N -7.840 -8.859 -40.287 4.157  2.976  -0.882 H1  JKK 16 
JKK H2  H2  H  0 1 N N N -6.472 -7.569 -41.864 5.585  0.971  -0.950 H2  JKK 17 
JKK H3  H3  H  0 1 N N N -7.757 -8.304 -37.836 1.877  2.833  0.036  H3  JKK 18 
JKK H4  H4  H  0 1 N N N -5.000 -5.220 -38.671 2.450  -1.320 0.819  H4  JKK 19 
JKK H5  H5  H  0 1 N N N -4.715 -5.026 -35.071 -1.980 1.193  0.910  H5  JKK 20 
JKK H6  H6  H  0 1 N N N -5.619 -6.229 -34.089 -1.743 -0.541 1.233  H6  JKK 21 
JKK H7  H7  H  0 1 N N N -3.662 -7.475 -33.619 -2.587 0.673  -1.437 H7  JKK 22 
JKK H8  H8  H  0 1 N N N -2.718 -6.624 -34.889 -2.350 -1.061 -1.114 H8  JKK 23 
JKK H9  H9  H  0 1 N N N -6.379 -5.278 -36.506 0.589  -0.116 1.804  H9  JKK 24 
JKK H10 H10 H  0 1 N N N -7.170 -6.833 -36.078 0.352  1.618  1.481  H10 JKK 25 
JKK H11 H11 H  0 1 N N N -5.195 -7.788 -35.742 -0.255 1.001  -0.790 H11 JKK 26 
JKK H12 H12 H  0 1 N N N -4.079 -4.257 -31.782 -6.119 -0.658 -1.084 H12 JKK 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 
JKK CL  CAM SING N N 1  
JKK CAF CAM DOUB Y N 2  
JKK CAF CAE SING Y N 3  
JKK CAM CAH SING Y N 4  
JKK CAE CAG DOUB Y N 5  
JKK CAH CAN DOUB Y N 6  
JKK CAG CAN SING Y N 7  
JKK CAN CAK SING N N 8  
JKK CAK NAL SING N N 9  
JKK NAL CAI SING N N 10 
JKK CAI CAJ SING N N 11 
JKK CAJ SAO SING N N 12 
JKK OAA SAO DOUB N N 13 
JKK SAO OAC DOUB N N 14 
JKK SAO OAB SING N N 15 
JKK CAE H1  SING N N 16 
JKK CAF H2  SING N N 17 
JKK CAG H3  SING N N 18 
JKK CAH H4  SING N N 19 
JKK CAI H5  SING N N 20 
JKK CAI H6  SING N N 21 
JKK CAJ H7  SING N N 22 
JKK CAJ H8  SING N N 23 
JKK CAK H9  SING N N 24 
JKK CAK H10 SING N N 25 
JKK NAL H11 SING N N 26 
JKK OAB 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 
JKK SMILES           ACDLabs              12.01 "Clc1cc(ccc1)CNCCS(=O)(=O)O"                                                                  
JKK InChI            InChI                1.03  "InChI=1S/C9H12ClNO3S/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)" 
JKK InChIKey         InChI                1.03  YIFAENIIGITJQU-UHFFFAOYSA-N                                                                   
JKK SMILES_CANONICAL CACTVS               3.370 "O[S](=O)(=O)CCNCc1cccc(Cl)c1"                                                                
JKK SMILES           CACTVS               3.370 "O[S](=O)(=O)CCNCc1cccc(Cl)c1"                                                                
JKK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)CNCCS(=O)(=O)O"                                                                
JKK SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)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 
JKK "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(3-chlorobenzyl)amino]ethanesulfonic acid"       
JKK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-chlorophenyl)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 
JKK "Create component" 2012-06-29 RCSB 
JKK "Initial release"  2012-10-26 RCSB 
# 
