data_5KX
# 
_chem_comp.id                                    5KX 
_chem_comp.name                                  2-chloro-1H-imidazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H3 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-15 
_chem_comp.pdbx_modified_date                    2016-03-11 
_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                        102.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5KX 
_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        5E9K 
_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 
5KX CL1 CL1 CL 0 0 N N N 25.224 10.956 0.917 -1.895 -0.010 -0.000 CL01 5KX 1 
5KX C02 C1  C  0 1 Y N N 25.588 9.261  0.764 -0.159 -0.021 -0.001 C02  5KX 2 
5KX N03 N1  N  0 1 Y N N 24.769 8.232  1.104 0.636  1.072  0.001  N03  5KX 3 
5KX C04 C2  C  0 1 Y N N 25.414 7.075  0.833 1.933  0.629  -0.000 C04  5KX 4 
5KX C05 C3  C  0 1 Y N N 26.650 7.393  0.337 1.886  -0.716 -0.002 C05  5KX 5 
5KX N06 N2  N  0 1 Y N N 26.742 8.728  0.300 0.596  -1.087 0.003  N06  5KX 6 
5KX H1  H1  H  0 1 N N N 23.849 8.316  1.488 0.343  1.996  0.002  H1   5KX 7 
5KX H2  H2  H  0 1 N N N 25.024 6.079  0.981 2.822  1.242  0.001  H2   5KX 8 
5KX H3  H3  H  0 1 N N N 27.413 6.693  0.031 2.737  -1.381 -0.004 H3   5KX 9 
# 
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 
5KX N06 C05 SING Y N 1 
5KX N06 C02 DOUB Y N 2 
5KX C05 C04 DOUB Y N 3 
5KX C02 CL1 SING N N 4 
5KX C02 N03 SING Y N 5 
5KX C04 N03 SING Y N 6 
5KX N03 H1  SING N N 7 
5KX C04 H2  SING N N 8 
5KX C05 H3  SING N N 9 
# 
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 
5KX SMILES           ACDLabs              12.01 Clc1nccn1                                        
5KX InChI            InChI                1.03  "InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)" 
5KX InChIKey         InChI                1.03  OCVXSFKKWXMYPF-UHFFFAOYSA-N                      
5KX SMILES_CANONICAL CACTVS               3.385 "Clc1[nH]ccn1"                                   
5KX SMILES           CACTVS               3.385 "Clc1[nH]ccn1"                                   
5KX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnc([nH]1)Cl"                                 
5KX SMILES           "OpenEye OEToolkits" 1.9.2 "c1cnc([nH]1)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 
5KX "SYSTEMATIC NAME" ACDLabs              12.01 2-chloro-1H-imidazole    
5KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-chloranyl-1H-imidazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5KX "Create component" 2015-10-15 EBI  
5KX "Initial release"  2016-03-16 RCSB 
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