data_RXO
# 
_chem_comp.id                                    RXO 
_chem_comp.name                                  4-arsanyl-2-nitrophenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 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                     2014-02-04 
_chem_comp.pdbx_modified_date                    2014-05-16 
_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                        215.038 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RXO 
_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        4KU9 
_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 
RXO AS AS AS 0  0 N N N 20.691 2.282  -19.621 2.771  0.307  -0.005 AS RXO 1  
RXO C1 C1 C  0  1 Y N N 22.091 0.949  -19.773 0.885  -0.328 -0.007 C1 RXO 2  
RXO C2 C2 C  0  1 Y N N 21.756 -0.371 -19.483 -0.151 0.587  -0.010 C2 RXO 3  
RXO C6 C6 C  0  1 Y N N 23.402 1.333  -20.144 0.614  -1.684 -0.011 C6 RXO 4  
RXO C5 C5 C  0  1 Y N N 24.429 0.391  -20.261 -0.694 -2.128 -0.012 C5 RXO 5  
RXO C4 C4 C  0  1 Y N N 24.138 -0.952 -19.968 -1.736 -1.212 -0.009 C4 RXO 6  
RXO O3 O3 O  0  1 N N N 25.104 -1.916 -20.037 -3.024 -1.646 -0.011 O3 RXO 7  
RXO C3 C3 C  0  1 Y N N 22.750 -1.332 -19.565 -1.461 0.148  -0.011 C3 RXO 8  
RXO N1 N1 N  1  1 N N N 22.446 -2.670 -19.312 -2.570 1.128  -0.009 N1 RXO 9  
RXO O2 O2 O  -1 1 N N N 21.402 -2.979 -18.726 -2.328 2.322  -0.010 O2 RXO 10 
RXO O1 O1 O  0  1 N N N 23.217 -3.529 -19.740 -3.725 0.741  -0.005 O1 RXO 11 
RXO H1 H1 H  0  1 N N N 19.391 1.608  -19.212 3.271  0.479  1.495  H1 RXO 12 
RXO H2 H2 H  0  1 N N N 21.081 3.309  -18.571 3.689  -0.755 -0.751 H2 RXO 13 
RXO H3 H3 H  0  1 N N N 20.748 -0.638 -19.202 0.064  1.645  -0.011 H3 RXO 14 
RXO H4 H4 H  0  1 N N N 23.613 2.374  -20.341 1.425  -2.397 -0.013 H4 RXO 15 
RXO H5 H5 H  0  1 N N N 25.421 0.688  -20.569 -0.906 -3.187 -0.015 H5 RXO 16 
RXO H6 H6 H  0  1 N N N 24.704 -2.773 -19.950 -3.397 -1.774 0.872  H6 RXO 17 
# 
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 
RXO C5 C6 DOUB Y N 1  
RXO C5 C4 SING Y N 2  
RXO C6 C1 SING Y N 3  
RXO O3 C4 SING N N 4  
RXO C4 C3 DOUB Y N 5  
RXO C1 AS SING N N 6  
RXO C1 C2 DOUB Y N 7  
RXO O1 N1 DOUB N N 8  
RXO C3 C2 SING Y N 9  
RXO C3 N1 SING N N 10 
RXO N1 O2 SING N N 11 
RXO AS H1 SING N N 12 
RXO AS H2 SING N N 13 
RXO C2 H3 SING N N 14 
RXO C6 H4 SING N N 15 
RXO C5 H5 SING N N 16 
RXO O3 H6 SING N N 17 
# 
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 
RXO SMILES           ACDLabs              12.01 "O=[N+]([O-])c1cc(ccc1O)[AsH2]"                             
RXO InChI            InChI                1.03  "InChI=1S/C6H6AsNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2" 
RXO InChIKey         InChI                1.03  POYWCBSQXBGKKH-UHFFFAOYSA-N                                 
RXO SMILES_CANONICAL CACTVS               3.385 "Oc1ccc([AsH2])cc1[N+]([O-])=O"                             
RXO SMILES           CACTVS               3.385 "Oc1ccc([AsH2])cc1[N+]([O-])=O"                             
RXO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1[AsH2])[N+](=O)[O-])O"                           
RXO SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1[AsH2])[N+](=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 
RXO "SYSTEMATIC NAME" ACDLabs              12.01 4-arsanyl-2-nitrophenol  
RXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-arsanyl-2-nitro-phenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RXO "Create component" 2014-02-04 RCSB 
RXO "Initial release"  2014-05-21 RCSB 
# 
