data_IJ1
# 
_chem_comp.id                                    IJ1 
_chem_comp.name                                  "2-[(3-methylbenzyl)amino]ethanesulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 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                        229.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJ1 
_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        4FPK 
_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 
IJ1 CAA CAA C 0 1 N N N -4.877 -5.686 -41.326 -5.302 2.056  0.211  CAA IJ1 1  
IJ1 CAM CAM C 0 1 Y N N -5.739 -6.362 -40.265 -4.520 0.771  0.124  CAM IJ1 2  
IJ1 CAH CAH C 0 1 Y N N -5.609 -6.012 -38.950 -3.238 0.776  -0.394 CAH IJ1 3  
IJ1 CAF CAF C 0 1 Y N N -6.690 -7.375 -40.655 -5.081 -0.411 0.569  CAF IJ1 4  
IJ1 CAE CAE C 0 1 Y N N -7.472 -8.006 -39.693 -4.363 -1.590 0.489  CAE IJ1 5  
IJ1 CAG CAG C 0 1 Y N N -7.339 -7.644 -38.309 -3.084 -1.586 -0.035 CAG IJ1 6  
IJ1 CAN CAN C 0 1 Y N N -6.437 -6.667 -37.940 -2.520 -0.402 -0.474 CAN IJ1 7  
IJ1 CAK CAK C 0 1 N N N -6.274 -6.283 -36.498 -1.124 -0.396 -1.040 CAK IJ1 8  
IJ1 NAL NAL N 0 1 N N N -4.934 -6.221 -36.043 -0.157 -0.168 0.043  NAL IJ1 9  
IJ1 CAI CAI C 0 1 N N N -4.874 -6.282 -34.562 1.218  -0.157 -0.473 CAI IJ1 10 
IJ1 CAJ CAJ C 0 1 N N N -3.522 -6.600 -33.960 2.194  0.083  0.681  CAJ IJ1 11 
IJ1 SAO SAO S 0 1 N N N -2.857 -5.433 -32.770 3.892  0.097  0.044  SAO IJ1 12 
IJ1 OAD OAD O 0 1 N N N -1.600 -6.004 -32.156 4.110  1.242  -0.770 OAD IJ1 13 
IJ1 OAC OAC O 0 1 N N N -3.868 -5.152 -31.667 4.756  0.341  1.273  OAC IJ1 14 
IJ1 OAB OAB O 0 1 N N N -2.559 -4.200 -33.505 4.270  -1.199 -0.398 OAB IJ1 15 
IJ1 H1  H1  H 0 1 N N N -5.395 -4.793 -41.705 -5.871 2.198  -0.708 H1  IJ1 16 
IJ1 H2  H2  H 0 1 N N N -3.914 -5.391 -40.883 -5.987 2.008  1.058  H2  IJ1 17 
IJ1 H3  H3  H 0 1 N N N -4.700 -6.387 -42.155 -4.615 2.892  0.346  H3  IJ1 18 
IJ1 H4  H4  H 0 1 N N N -4.897 -5.254 -38.659 -2.798 1.701  -0.738 H4  IJ1 19 
IJ1 H5  H5  H 0 1 N N N -6.795 -7.644 -41.696 -6.080 -0.414 0.979  H5  IJ1 20 
IJ1 H6  H6  H 0 1 N N N -8.179 -8.768 -39.986 -4.801 -2.514 0.837  H6  IJ1 21 
IJ1 H7  H7  H 0 1 N N N -7.943 -8.135 -37.560 -2.523 -2.506 -0.097 H7  IJ1 22 
IJ1 H8  H8  H 0 1 N N N -6.729 -5.292 -36.355 -0.919 -1.357 -1.513 H8  IJ1 23 
IJ1 H9  H9  H 0 1 N N N -6.809 -7.024 -35.885 -1.035 0.399  -1.780 H9  IJ1 24 
IJ1 H10 H10 H 0 1 N N N -4.423 -6.992 -36.423 -0.365 0.686  0.538  H10 IJ1 25 
IJ1 H12 H12 H 0 1 N N N -5.193 -5.304 -34.173 1.439  -1.116 -0.942 H12 IJ1 26 
IJ1 H13 H13 H 0 1 N N N -5.580 -7.057 -34.229 1.323  0.640  -1.209 H13 IJ1 27 
IJ1 H14 H14 H 0 1 N N N -3.605 -7.574 -33.456 1.973  1.042  1.150  H14 IJ1 28 
IJ1 H15 H15 H 0 1 N N N -2.801 -6.675 -34.787 2.088  -0.714 1.417  H15 IJ1 29 
IJ1 H11 H11 H 0 1 N N N -4.102 -4.231 -31.678 5.705  0.375  1.086  H11 IJ1 30 
# 
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 
IJ1 CAA CAM SING N N 1  
IJ1 CAF CAM DOUB Y N 2  
IJ1 CAF CAE SING Y N 3  
IJ1 CAM CAH SING Y N 4  
IJ1 CAE CAG DOUB Y N 5  
IJ1 CAH CAN DOUB Y N 6  
IJ1 CAG CAN SING Y N 7  
IJ1 CAN CAK SING N N 8  
IJ1 CAK NAL SING N N 9  
IJ1 NAL CAI SING N N 10 
IJ1 CAI CAJ SING N N 11 
IJ1 CAJ SAO SING N N 12 
IJ1 OAB SAO DOUB N N 13 
IJ1 SAO OAD DOUB N N 14 
IJ1 SAO OAC SING N N 15 
IJ1 CAA H1  SING N N 16 
IJ1 CAA H2  SING N N 17 
IJ1 CAA H3  SING N N 18 
IJ1 CAH H4  SING N N 19 
IJ1 CAF H5  SING N N 20 
IJ1 CAE H6  SING N N 21 
IJ1 CAG H7  SING N N 22 
IJ1 CAK H8  SING N N 23 
IJ1 CAK H9  SING N N 24 
IJ1 NAL H10 SING N N 25 
IJ1 CAI H12 SING N N 26 
IJ1 CAI H13 SING N N 27 
IJ1 CAJ H14 SING N N 28 
IJ1 CAJ H15 SING N N 29 
IJ1 OAC H11 SING N N 30 
# 
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 
IJ1 SMILES           ACDLabs              12.01 "O=S(=O)(O)CCNCc1cccc(c1)C"                                                                      
IJ1 InChI            InChI                1.03  "InChI=1S/C10H15NO3S/c1-9-3-2-4-10(7-9)8-11-5-6-15(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)" 
IJ1 InChIKey         InChI                1.03  KFWFDYYSPMOXBY-UHFFFAOYSA-N                                                                      
IJ1 SMILES_CANONICAL CACTVS               3.370 "Cc1cccc(CNCC[S](O)(=O)=O)c1"                                                                    
IJ1 SMILES           CACTVS               3.370 "Cc1cccc(CNCC[S](O)(=O)=O)c1"                                                                    
IJ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)CNCCS(=O)(=O)O"                                                                      
IJ1 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)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 
IJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(3-methylbenzyl)amino]ethanesulfonic acid"       
IJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-methylphenyl)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 
IJ1 "Create component" 2012-07-02 RCSB 
IJ1 "Initial release"  2012-10-26 RCSB 
# 
