data_ASR # _chem_comp.id ASR _chem_comp.name "4-AMINOPHENYLARSONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 As N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-11-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 217.054 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ASR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1N4F _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 ASR AS AS AS 0 0 N N N 32.820 -12.651 23.736 -0.044 -0.032 -1.502 AS ASR 1 ASR O1 O1 O 0 1 N N N 32.001 -11.214 24.239 -1.284 -0.879 -2.005 O1 ASR 2 ASR O2 O2 O 0 1 N N N 32.589 -12.816 22.029 -0.182 1.690 -2.131 O2 ASR 3 ASR O3 O3 O 0 1 N N N 32.178 -14.005 24.573 1.510 -0.791 -2.127 O3 ASR 4 ASR C1 C1 C 0 1 Y N N 34.704 -12.481 24.152 -0.018 -0.011 0.487 C1 ASR 5 ASR C2 C2 C 0 1 Y N N 35.467 -11.430 23.559 -1.204 -0.094 1.193 C2 ASR 6 ASR C3 C3 C 0 1 Y N N 36.847 -11.296 23.838 -1.189 -0.081 2.574 C3 ASR 7 ASR C4 C4 C 0 1 Y N N 37.487 -12.218 24.724 0.017 0.016 3.254 C4 ASR 8 ASR C5 C5 C 0 1 Y N N 36.720 -13.275 25.327 1.206 0.104 2.541 C5 ASR 9 ASR C6 C6 C 0 1 Y N N 35.327 -13.408 25.036 1.185 0.084 1.160 C6 ASR 10 ASR N7 N7 N 0 1 N N N 38.942 -12.084 25.025 0.036 0.030 4.650 N7 ASR 11 ASR HO2 HO2 H 0 1 N N N 33.039 -13.606 21.753 -0.192 1.635 -3.097 HO2 ASR 12 ASR HO3 HO3 H 0 1 N N N 32.628 -14.795 24.297 2.239 -0.246 -1.799 HO3 ASR 13 ASR H2 H2 H 0 1 N N N 34.984 -10.711 22.876 -2.143 -0.170 0.665 H2 ASR 14 ASR H3 H3 H 0 1 N N N 37.420 -10.479 23.368 -2.116 -0.146 3.125 H3 ASR 15 ASR H5 H5 H 0 1 N N N 37.203 -13.988 26.017 2.147 0.180 3.066 H5 ASR 16 ASR H6 H6 H 0 1 N N N 34.736 -14.221 25.491 2.110 0.149 0.606 H6 ASR 17 ASR H71 1H7 H 0 1 N N N 39.114 -11.138 25.367 0.879 0.098 5.124 H71 ASR 18 ASR H72 2H7 H 0 1 N N N 39.399 -12.742 25.657 -0.795 -0.023 5.147 H72 ASR 19 # 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 ASR AS O1 DOUB N N 1 ASR AS O2 SING N N 2 ASR AS O3 SING N N 3 ASR AS C1 SING N N 4 ASR O2 HO2 SING N N 5 ASR O3 HO3 SING N N 6 ASR C1 C2 DOUB Y N 7 ASR C1 C6 SING Y N 8 ASR C2 C3 SING Y N 9 ASR C2 H2 SING N N 10 ASR C3 C4 DOUB Y N 11 ASR C3 H3 SING N N 12 ASR C4 C5 SING Y N 13 ASR C4 N7 SING N N 14 ASR C5 C6 DOUB Y N 15 ASR C5 H5 SING N N 16 ASR C6 H6 SING N N 17 ASR N7 H71 SING N N 18 ASR N7 H72 SING N N 19 # 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 ASR SMILES ACDLabs 10.04 "O=[As](O)(O)c1ccc(N)cc1" ASR SMILES_CANONICAL CACTVS 3.341 "Nc1ccc(cc1)[As](O)(O)=O" ASR SMILES CACTVS 3.341 "Nc1ccc(cc1)[As](O)(O)=O" ASR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1N)[As](=O)(O)O" ASR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1N)[As](=O)(O)O" ASR InChI InChI 1.03 "InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)" ASR InChIKey InChI 1.03 XKNKHVGWJDPIRJ-UHFFFAOYSA-N # 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 ASR "SYSTEMATIC NAME" ACDLabs 10.04 "(4-aminophenyl)arsonic acid" ASR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4-aminophenyl)arsonic 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 ASR "Create component" 2002-11-13 RCSB ASR "Modify descriptor" 2011-06-04 RCSB #