data_DKQ
# 
_chem_comp.id                                    DKQ 
_chem_comp.name                                  4-chloranylbenzenecarboximidamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-23 
_chem_comp.pdbx_modified_date                    2019-02-01 
_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                        154.597 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DKQ 
_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        6FJT 
_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 
DKQ CL CL1 CL 0 0 N N N 69.177 -7.765  95.965 3.336  -0.025 0.000  CL DKQ 1  
DKQ C4 C1  C  0 1 Y N N 69.208 -9.186  94.952 1.600  -0.005 -0.002 C4 DKQ 2  
DKQ C3 C2  C  0 1 Y N N 68.274 -10.181 95.150 0.896  -1.197 0.005  C3 DKQ 3  
DKQ C2 C3  C  0 1 Y N N 68.345 -11.329 94.379 -0.484 -1.187 0.004  C2 DKQ 4  
DKQ C5 C4  C  0 1 Y N N 70.199 -9.309  94.001 0.924  1.204  -0.004 C5 DKQ 5  
DKQ C6 C5  C  0 1 Y N N 70.251 -10.449 93.223 -0.455 1.226  0.000  C6 DKQ 6  
DKQ C1 C6  C  0 1 Y N N 69.327 -11.475 93.401 -1.169 0.028  -0.005 C1 DKQ 7  
DKQ C  C7  C  0 1 N N N 69.425 -12.680 92.554 -2.649 0.046  -0.001 C  DKQ 8  
DKQ N1 N1  N  0 1 N N N 70.013 -12.553 91.355 -3.287 1.181  0.007  N1 DKQ 9  
DKQ N  N2  N  0 1 N N N 69.023 -13.846 92.927 -3.352 -1.140 -0.005 N  DKQ 10 
DKQ H1 H1  H  0 1 N N N 67.500 -10.067 95.894 1.428  -2.137 0.011  H1 DKQ 11 
DKQ H2 H2  H  0 1 N N N 67.629 -12.122 94.538 -1.032 -2.117 0.008  H2 DKQ 12 
DKQ H3 H3  H  0 1 N N N 70.927 -8.522  93.866 1.478  2.131  -0.009 H3 DKQ 13 
DKQ H4 H4  H  0 1 N N N 71.017 -10.546 92.468 -0.981 2.170  -0.006 H4 DKQ 14 
DKQ H5 H5  H  0 1 N N N 70.321 -11.617 91.186 -2.792 2.016  0.011  H5 DKQ 15 
DKQ H6 H6  H  0 1 N N N 68.619 -13.969 93.834 -2.878 -1.985 -0.012 H6 DKQ 16 
DKQ H7 H7  H  0 1 N N N 69.115 -14.628 92.310 -4.323 -1.128 -0.003 H7 DKQ 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 
DKQ N1 C  DOUB N N 1  
DKQ C  N  SING N N 2  
DKQ C  C1 SING N N 3  
DKQ C6 C1 DOUB Y N 4  
DKQ C6 C5 SING Y N 5  
DKQ C1 C2 SING Y N 6  
DKQ C5 C4 DOUB Y N 7  
DKQ C2 C3 DOUB Y N 8  
DKQ C4 C3 SING Y N 9  
DKQ C4 CL SING N N 10 
DKQ C3 H1 SING N N 11 
DKQ C2 H2 SING N N 12 
DKQ C5 H3 SING N N 13 
DKQ C6 H4 SING N N 14 
DKQ N1 H5 SING N N 15 
DKQ N  H6 SING N N 16 
DKQ N  H7 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 
DKQ InChI            InChI                1.03  "InChI=1S/C7H7ClN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)" 
DKQ InChIKey         InChI                1.03  LFCUMSZYMJRUHD-UHFFFAOYSA-N                                 
DKQ SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1ccc(Cl)cc1"                                        
DKQ SMILES           CACTVS               3.385 "NC(=N)c1ccc(Cl)cc1"                                        
DKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/c1ccc(cc1)Cl)\N"                                  
DKQ SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=N)N)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 
DKQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-chloranylbenzenecarboximidamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DKQ "Create component" 2018-01-23 RCSB 
DKQ "Initial release"  2019-02-06 RCSB 
#