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 #