data_D8I # _chem_comp.id D8I _chem_comp.name "2-[(3-methoxybenzyl)amino]ethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N O4 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 245.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8I _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 4FPJ _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 D8I CAA CAA C 0 1 N N N -4.435 -4.288 -40.567 6.215 -1.504 0.431 CAA D8I 1 D8I OAM OAM O 0 1 N N N -5.136 -5.335 -41.128 4.892 -1.592 -0.102 OAM D8I 2 D8I CAO CAO C 0 1 Y N N -5.812 -6.207 -40.295 4.131 -0.468 -0.052 CAO D8I 3 D8I CAH CAH C 0 1 Y N N -5.732 -6.072 -38.918 2.836 -0.483 -0.551 CAH D8I 4 D8I CAG CAG C 0 1 Y N N -6.576 -7.234 -40.824 4.644 0.695 0.504 CAG D8I 5 D8I CAE CAE C 0 1 Y N N -7.263 -8.121 -40.003 3.867 1.836 0.553 CAE D8I 6 D8I CAF CAF C 0 1 Y N N -7.178 -7.987 -38.629 2.580 1.820 0.050 CAF D8I 7 D8I CAN CAN C 0 1 Y N N -6.416 -6.956 -38.088 2.064 0.661 -0.500 CAN D8I 8 D8I CAJ CAJ C 0 1 N N N -6.285 -6.770 -36.610 0.658 0.646 -1.042 CAJ D8I 9 D8I NAL NAL N 0 1 N N N -4.963 -6.926 -36.069 -0.275 0.263 0.026 NAL D8I 10 D8I CAI CAI C 0 1 N N N -4.839 -6.267 -34.799 -1.658 0.237 -0.467 CAI D8I 11 D8I CAK CAK C 0 1 N N N -3.618 -6.633 -34.011 -2.598 -0.165 0.671 CAK D8I 12 D8I SAP SAP S 0 1 N N N -2.928 -5.494 -32.848 -4.306 -0.197 0.062 SAP D8I 13 D8I OAD OAD O 0 1 N N N -2.525 -4.264 -33.552 -4.753 1.118 -0.240 OAD D8I 14 D8I OAC OAC O 0 1 N N N -1.698 -6.089 -32.293 -4.487 -1.262 -0.861 OAC D8I 15 D8I OAB OAB O 0 1 N N N -3.874 -5.186 -31.764 -5.134 -0.605 1.272 OAB D8I 16 D8I H1 H1 H 0 1 N N N -3.960 -3.696 -41.363 6.714 -2.468 0.329 H1 D8I 17 D8I H2 H2 H 0 1 N N N -5.125 -3.649 -39.997 6.777 -0.745 -0.114 H2 D8I 18 D8I H3 H3 H 0 1 N N N -3.661 -4.684 -39.893 6.165 -1.231 1.485 H3 D8I 19 D8I H4 H4 H 0 1 N N N -5.138 -5.279 -38.488 2.433 -1.388 -0.981 H4 D8I 20 D8I H5 H5 H 0 1 N N N -6.639 -7.348 -41.896 5.649 0.707 0.898 H5 D8I 21 D8I H6 H6 H 0 1 N N N -7.860 -8.910 -40.436 4.266 2.742 0.986 H6 D8I 22 D8I H7 H7 H 0 1 N N N -7.699 -8.677 -37.981 1.974 2.714 0.090 H7 D8I 23 D8I H8 H8 H 0 1 N N N -6.630 -5.754 -36.367 0.400 1.638 -1.411 H8 D8I 24 D8I H9 H9 H 0 1 N N N -6.938 -7.506 -36.119 0.591 -0.074 -1.858 H9 D8I 25 D8I H10 H10 H 0 1 N N N -4.772 -7.900 -35.951 -0.018 -0.626 0.429 H10 D8I 26 D8I H12 H12 H 0 1 N N N -4.816 -5.182 -34.979 -1.932 1.227 -0.832 H12 D8I 27 D8I H13 H13 H 0 1 N N N -5.723 -6.520 -34.195 -1.741 -0.486 -1.279 H13 D8I 28 D8I H14 H14 H 0 1 N N N -3.867 -7.545 -33.449 -2.324 -1.155 1.036 H14 D8I 29 D8I H15 H15 H 0 1 N N N -2.826 -6.856 -34.741 -2.515 0.558 1.483 H15 D8I 30 D8I H11 H11 H 0 1 N N N -3.493 -5.436 -30.930 -6.083 -0.665 1.098 H11 D8I 31 # 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 D8I OAM CAA SING N N 1 D8I OAM CAO SING N N 2 D8I CAG CAO DOUB Y N 3 D8I CAG CAE SING Y N 4 D8I CAO CAH SING Y N 5 D8I CAE CAF DOUB Y N 6 D8I CAH CAN DOUB Y N 7 D8I CAF CAN SING Y N 8 D8I CAN CAJ SING N N 9 D8I CAJ NAL SING N N 10 D8I NAL CAI SING N N 11 D8I CAI CAK SING N N 12 D8I CAK SAP SING N N 13 D8I OAD SAP DOUB N N 14 D8I SAP OAC DOUB N N 15 D8I SAP OAB SING N N 16 D8I CAA H1 SING N N 17 D8I CAA H2 SING N N 18 D8I CAA H3 SING N N 19 D8I CAH H4 SING N N 20 D8I CAG H5 SING N N 21 D8I CAE H6 SING N N 22 D8I CAF H7 SING N N 23 D8I CAJ H8 SING N N 24 D8I CAJ H9 SING N N 25 D8I NAL H10 SING N N 26 D8I CAI H12 SING N N 27 D8I CAI H13 SING N N 28 D8I CAK H14 SING N N 29 D8I CAK H15 SING N N 30 D8I OAB H11 SING N N 31 # 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 D8I SMILES ACDLabs 12.01 "O=S(=O)(O)CCNCc1cc(OC)ccc1" D8I InChI InChI 1.03 "InChI=1S/C10H15NO4S/c1-15-10-4-2-3-9(7-10)8-11-5-6-16(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)" D8I InChIKey InChI 1.03 VKBJFTQAAOJIEB-UHFFFAOYSA-N D8I SMILES_CANONICAL CACTVS 3.370 "COc1cccc(CNCC[S](O)(=O)=O)c1" D8I SMILES CACTVS 3.370 "COc1cccc(CNCC[S](O)(=O)=O)c1" D8I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)CNCCS(=O)(=O)O" D8I SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc(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 D8I "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(3-methoxybenzyl)amino]ethanesulfonic acid" D8I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-methoxyphenyl)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 D8I "Create component" 2012-07-02 RCSB D8I "Initial release" 2012-10-26 RCSB #