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 
# 
