data_ES4
# 
_chem_comp.id                                    ES4 
_chem_comp.name                                  6-chloro-9H-purine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H3 Cl N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-12-02 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        154.557 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ES4 
_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        3KQO 
_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 
ES4 C10  C10  C  0 1 Y N N 25.568 59.125 -26.430 0.273  -0.398 -0.001 C10  ES4 1  
ES4 CL01 CL01 CL 0 0 N N N 23.793 60.202 -24.626 -2.428 -0.783 -0.000 CL01 ES4 2  
ES4 C02  C02  C  0 1 Y N N 24.730 60.188 -26.142 -0.992 0.194  -0.001 C02  ES4 3  
ES4 N03  N03  N  0 1 Y N N 24.621 61.225 -27.001 -1.073 1.515  0.000  N03  ES4 4  
ES4 C04  C04  C  0 1 Y N N 25.353 61.225 -28.167 0.011  2.269  0.001  C04  ES4 5  
ES4 N05  N05  N  0 1 Y N N 26.186 60.167 -28.454 1.225  1.759  -0.000 N05  ES4 6  
ES4 C06  C06  C  0 1 Y N N 26.297 59.125 -27.591 1.403  0.444  -0.001 C06  ES4 7  
ES4 N07  N07  N  0 1 Y N N 27.029 57.988 -27.631 2.494  -0.387 -0.001 N07  ES4 8  
ES4 C08  C08  C  0 1 Y N N 26.759 57.276 -26.497 2.031  -1.669 -0.001 C08  ES4 9  
ES4 N09  N09  N  0 1 Y N N 25.850 57.988 -25.761 0.730  -1.674 0.004  N09  ES4 10 
ES4 H04  H04  H  0 1 N N N 25.274 62.053 -28.855 -0.102 3.343  0.002  H04  ES4 11 
ES4 HN07 HN07 H  0 0 N N N 27.656 57.717 -28.361 3.424  -0.113 -0.001 HN07 ES4 12 
ES4 H08  H08  H  0 1 N N N 27.186 56.321 -26.229 2.654  -2.552 -0.002 H08  ES4 13 
# 
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 
ES4 C10  C02  DOUB Y N 1  
ES4 C10  C06  SING Y N 2  
ES4 C10  N09  SING Y N 3  
ES4 CL01 C02  SING N N 4  
ES4 C02  N03  SING Y N 5  
ES4 N03  C04  DOUB Y N 6  
ES4 C04  N05  SING Y N 7  
ES4 N05  C06  DOUB Y N 8  
ES4 C06  N07  SING Y N 9  
ES4 N07  C08  SING Y N 10 
ES4 C08  N09  DOUB Y N 11 
ES4 C04  H04  SING N N 12 
ES4 N07  HN07 SING N N 13 
ES4 C08  H08  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 
ES4 SMILES_CANONICAL CACTVS               3.352 "Clc1ncnc2[nH]cnc12"                                             
ES4 SMILES           CACTVS               3.352 "Clc1ncnc2[nH]cnc12"                                             
ES4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1[nH]c2c(n1)c(ncn2)Cl"                                         
ES4 SMILES           "OpenEye OEToolkits" 1.7.0 "c1[nH]c2c(n1)c(ncn2)Cl"                                         
ES4 InChI            InChI                1.03  "InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)" 
ES4 InChIKey         InChI                1.03  ZKBQDFAWXLTYKS-UHFFFAOYSA-N                                      
# 
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 
ES4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 6-chloro-9H-purine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ES4 "Create component"     2009-12-02 RCSB 
ES4 "Modify aromatic_flag" 2011-06-04 RCSB 
ES4 "Modify descriptor"    2011-06-04 RCSB 
# 
