data_5QA
# 
_chem_comp.id                                    5QA 
_chem_comp.name                                  "~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 Cl2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-09 
_chem_comp.pdbx_modified_date                    2016-04-22 
_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                        234.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5QA 
_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        5ENI 
_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 
5QA C4  C1  C  0 1 Y N N -28.171 0.739  -5.243 -3.602 -0.001 0.790  C4  5QA 1  
5QA C5  C2  C  0 1 Y N N -26.967 0.375  -5.819 -2.963 1.197  0.529  C5  5QA 2  
5QA C6  C3  C  0 1 Y N N -26.372 1.220  -6.745 -1.682 1.198  0.005  C6  5QA 3  
5QA C7  C4  C  0 1 N N N -23.867 3.857  -8.002 2.648  0.000  -0.006 C7  5QA 4  
5QA C8  C5  C  0 1 N N N -22.754 4.353  -7.076 3.650  -0.000 1.119  C8  5QA 5  
5QA O1  O1  O  0 1 N N N -23.565 3.355  -9.082 3.028  0.001  -1.158 O1  5QA 6  
5QA O   O2  O  0 1 N N N -23.190 4.356  -5.732 4.973  0.000  0.579  O   5QA 7  
5QA N   N1  N  0 1 N N N -25.125 4.005  -7.574 1.328  0.000  0.267  N   5QA 8  
5QA C   C6  C  0 1 N N N -26.275 3.335  -8.169 0.353  0.000  -0.827 C   5QA 9  
5QA C1  C7  C  0 1 Y N N -26.941 2.438  -7.144 -1.042 0.000  -0.257 C1  5QA 10 
5QA CL  CL1 CL 0 0 N N N -24.842 0.759  -7.416 -0.880 2.702  -0.323 CL  5QA 11 
5QA C3  C8  C  0 1 Y N N -28.780 1.935  -5.588 -2.961 -1.198 0.533  C3  5QA 12 
5QA C2  C9  C  0 1 Y N N -28.174 2.766  -6.519 -1.682 -1.198 0.005  C2  5QA 13 
5QA CL1 CL2 CL 0 0 N N N -28.977 4.260  -6.886 -0.879 -2.701 -0.324 CL1 5QA 14 
5QA H1  H1  H  0 1 N N N -28.639 0.087  -4.520 -4.602 -0.001 1.199  H1  5QA 15 
5QA H2  H2  H  0 1 N N N -26.494 -0.558 -5.550 -3.463 2.132  0.734  H2  5QA 16 
5QA H3  H3  H  0 1 N N N -21.882 3.690  -7.172 3.508  0.890  1.733  H3  5QA 17 
5QA H4  H4  H  0 1 N N N -22.471 5.375  -7.367 3.508  -0.890 1.732  H4  5QA 18 
5QA H5  H5  H  0 1 N N N -22.488 4.666  -5.172 5.671  -0.000 1.248  H5  5QA 19 
5QA H6  H6  H  0 1 N N N -25.287 4.613  -6.797 1.023  -0.000 1.188  H6  5QA 20 
5QA H7  H7  H  0 1 N N N -26.996 4.089  -8.516 0.495  0.891  -1.439 H7  5QA 21 
5QA H8  H8  H  0 1 N N N -25.941 2.727  -9.023 0.495  -0.889 -1.440 H8  5QA 22 
5QA H9  H9  H  0 1 N N N -29.719 2.218  -5.136 -3.459 -2.133 0.741  H9  5QA 23 
# 
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 
5QA O1  C7 DOUB N N 1  
5QA C   N  SING N N 2  
5QA C   C1 SING N N 3  
5QA C7  N  SING N N 4  
5QA C7  C8 SING N N 5  
5QA CL  C6 SING N N 6  
5QA C1  C6 DOUB Y N 7  
5QA C1  C2 SING Y N 8  
5QA C8  O  SING N N 9  
5QA CL1 C2 SING N N 10 
5QA C6  C5 SING Y N 11 
5QA C2  C3 DOUB Y N 12 
5QA C5  C4 DOUB Y N 13 
5QA C3  C4 SING Y N 14 
5QA C4  H1 SING N N 15 
5QA C5  H2 SING N N 16 
5QA C8  H3 SING N N 17 
5QA C8  H4 SING N N 18 
5QA O   H5 SING N N 19 
5QA N   H6 SING N N 20 
5QA C   H7 SING N N 21 
5QA C   H8 SING N N 22 
5QA C3  H9 SING N N 23 
# 
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 
5QA InChI            InChI                1.03  "InChI=1S/C9H9Cl2NO2/c10-7-2-1-3-8(11)6(7)4-12-9(14)5-13/h1-3,13H,4-5H2,(H,12,14)" 
5QA InChIKey         InChI                1.03  OANNQEVHRXLEDB-UHFFFAOYSA-N                                                        
5QA SMILES_CANONICAL CACTVS               3.385 "OCC(=O)NCc1c(Cl)cccc1Cl"                                                          
5QA SMILES           CACTVS               3.385 "OCC(=O)NCc1c(Cl)cccc1Cl"                                                          
5QA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(c(c1)Cl)CNC(=O)CO)Cl"                                                      
5QA SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(c(c(c1)Cl)CNC(=O)CO)Cl"                                                      
# 
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 
5QA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[[2,6-bis(chloranyl)phenyl]methyl]-2-oxidanyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5QA "Create component" 2015-11-09 EBI  
5QA "Initial release"  2016-04-27 RCSB 
# 
