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 #