data_6EX
# 
_chem_comp.id                                    6EX 
_chem_comp.name                                  "1-(1H-imidazol-1-yl)ethan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-24 
_chem_comp.pdbx_modified_date                    2017-08-04 
_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                        110.114 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6EX 
_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        5IXX 
_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 
6EX CAA C1 C 0 1 N N N -43.623 10.719 24.267 2.151  1.144  0.002  CAA 6EX 1  
6EX CAG C2 C 0 1 N N N -42.149 10.991 24.160 1.324  -0.116 -0.001 CAG 6EX 2  
6EX OAB O1 O 0 1 N N N -41.529 11.049 23.097 1.866  -1.195 -0.002 OAB 6EX 3  
6EX NAH N1 N 0 1 Y N N -41.532 11.240 25.297 -0.022 -0.038 -0.001 NAH 6EX 4  
6EX CAD C3 C 0 1 Y N N -40.314 10.748 25.195 -0.904 -1.094 0.003  CAD 6EX 5  
6EX CAC C4 C 0 1 Y N N -39.746 11.038 26.357 -2.141 -0.567 0.001  CAC 6EX 6  
6EX NAF N2 N 0 1 Y N N -40.559 11.717 27.170 -2.030 0.771  -0.004 NAF 6EX 7  
6EX CAE C5 C 0 1 Y N N -41.691 11.836 26.477 -0.770 1.103  0.001  CAE 6EX 8  
6EX H1  H1 H 0 1 N N N -44.045 10.584 23.260 1.921  1.728  0.892  H1  6EX 9  
6EX H2  H2 H 0 1 N N N -43.785 9.806  24.858 3.209  0.883  0.002  H2  6EX 10 
6EX H3  H3 H 0 1 N N N -44.118 11.568 24.761 1.921  1.731  -0.887 H3  6EX 11 
6EX H4  H4 H 0 1 N N N -39.878 10.227 24.356 -0.651 -2.144 0.006  H4  6EX 12 
6EX H5  H5 H 0 1 N N N -38.737 10.756 26.618 -3.065 -1.125 0.003  H5  6EX 13 
6EX H6  H6 H 0 1 N N N -42.588 12.333 26.816 -0.383 2.111  0.004  H6  6EX 14 
# 
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 
6EX OAB CAG DOUB N N 1  
6EX CAG CAA SING N N 2  
6EX CAG NAH SING N N 3  
6EX CAD NAH SING Y N 4  
6EX CAD CAC DOUB Y N 5  
6EX NAH CAE SING Y N 6  
6EX CAC NAF SING Y N 7  
6EX CAE NAF DOUB Y N 8  
6EX CAA H1  SING N N 9  
6EX CAA H2  SING N N 10 
6EX CAA H3  SING N N 11 
6EX CAD H4  SING N N 12 
6EX CAC H5  SING N N 13 
6EX CAE H6  SING N N 14 
# 
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 
6EX SMILES           ACDLabs              12.01 "CC(n1cncc1)=O"                                 
6EX InChI            InChI                1.03  "InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3" 
6EX InChIKey         InChI                1.03  VIHYIVKEECZGOU-UHFFFAOYSA-N                     
6EX SMILES_CANONICAL CACTVS               3.385 "CC(=O)n1ccnc1"                                 
6EX SMILES           CACTVS               3.385 "CC(=O)n1ccnc1"                                 
6EX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)n1ccnc1"                                 
6EX SMILES           "OpenEye OEToolkits" 2.0.4 "CC(=O)n1ccnc1"                                 
# 
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 
6EX "SYSTEMATIC NAME" ACDLabs              12.01 "1-(1H-imidazol-1-yl)ethan-1-one" 
6EX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 1-imidazol-1-ylethanone           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6EX "Create component" 2016-03-24 RCSB 
6EX "Initial release"  2017-08-09 RCSB 
#