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 #