data_3Q7 # _chem_comp.id 3Q7 _chem_comp.name "(trimethylarsonio)acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 As O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-03 _chem_comp.pdbx_modified_date 2018-03-23 _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 178.061 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3Q7 _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 4WKD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3Q7 C2 C1 C 0 1 N N N -28.304 -10.003 -11.797 -0.869 1.829 -0.689 C2 3Q7 1 3Q7 O2 O1 O 0 1 N N N -26.679 -10.894 -14.493 3.137 -0.703 0.054 O2 3Q7 2 3Q7 C C2 C 0 1 N N N -25.619 -11.010 -13.840 2.083 -0.129 -0.157 C 3Q7 3 3Q7 O1 O2 O -1 1 N N N -24.505 -10.746 -14.312 1.995 1.073 0.028 O1 3Q7 4 3Q7 CA C3 C 0 1 N N N -25.645 -11.619 -12.441 0.887 -0.904 -0.648 CA 3Q7 5 3Q7 AS AS1 AS 1 0 N N N -27.423 -11.754 -11.676 -0.780 -0.035 0.002 AS 3Q7 6 3Q7 C3 C4 C 0 1 N N N -28.462 -13.277 -12.319 -0.780 -0.005 1.992 C3 3Q7 7 3Q7 C1 C5 C 0 1 N N N -27.086 -12.003 -9.779 -2.359 -1.059 -0.646 C1 3Q7 8 3Q7 H1 H1 H 0 1 N N N -29.314 -10.069 -11.365 -0.869 1.813 -1.779 H1 3Q7 9 3Q7 H2 H2 H 0 1 N N N -27.716 -9.258 -11.241 -1.783 2.306 -0.333 H2 3Q7 10 3Q7 H3 H3 H 0 1 N N N -28.376 -9.701 -12.852 -0.005 2.390 -0.334 H3 3Q7 11 3Q7 H5 H5 H 0 1 N N N -25.213 -12.629 -12.495 0.888 -0.921 -1.738 H5 3Q7 12 3Q7 H6 H6 H 0 1 N N N -25.030 -10.992 -11.779 0.936 -1.925 -0.270 H6 3Q7 13 3Q7 H7 H7 H 0 1 N N N -27.873 -14.199 -12.203 -1.694 0.471 2.348 H7 3Q7 14 3Q7 H8 H8 H 0 1 N N N -29.391 -13.360 -11.735 -0.732 -1.026 2.370 H8 3Q7 15 3Q7 H9 H9 H 0 1 N N N -28.708 -13.130 -13.381 0.084 0.556 2.347 H9 3Q7 16 3Q7 H10 H10 H 0 1 N N N -26.588 -12.971 -9.618 -2.358 -1.075 -1.736 H10 3Q7 17 3Q7 H11 H11 H 0 1 N N N -26.439 -11.193 -9.412 -2.310 -2.080 -0.268 H11 3Q7 18 3Q7 H12 H12 H 0 1 N N N -28.040 -11.986 -9.232 -3.272 -0.582 -0.290 H12 3Q7 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 3Q7 C2 AS SING N N 1 3Q7 O2 C DOUB N N 2 3Q7 C O1 SING N N 3 3Q7 C CA SING N N 4 3Q7 CA AS SING N N 5 3Q7 AS C3 SING N N 6 3Q7 AS C1 SING N N 7 3Q7 C2 H1 SING N N 8 3Q7 C2 H2 SING N N 9 3Q7 C2 H3 SING N N 10 3Q7 CA H5 SING N N 11 3Q7 CA H6 SING N N 12 3Q7 C3 H7 SING N N 13 3Q7 C3 H8 SING N N 14 3Q7 C3 H9 SING N N 15 3Q7 C1 H10 SING N N 16 3Q7 C1 H11 SING N N 17 3Q7 C1 H12 SING N N 18 # 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 3Q7 SMILES ACDLabs 12.01 "[O-]C(=O)C[As+](C)(C)C" 3Q7 InChI InChI 1.03 "InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" 3Q7 InChIKey InChI 1.03 SPTHHTGLGVZZRH-UHFFFAOYSA-N 3Q7 SMILES_CANONICAL CACTVS 3.385 "C[As+](C)(C)CC([O-])=O" 3Q7 SMILES CACTVS 3.385 "C[As+](C)(C)CC([O-])=O" 3Q7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[As+](C)(C)CC(=O)[O-]" 3Q7 SMILES "OpenEye OEToolkits" 1.9.2 "C[As+](C)(C)CC(=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 3Q7 "SYSTEMATIC NAME" ACDLabs 12.01 "(trimethylarsonio)acetate" 3Q7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-trimethylarsoniumylethanoate # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3Q7 "Create component" 2014-10-03 EBI 3Q7 "Initial release" 2018-03-28 RCSB #