data_CFP # _chem_comp.id CFP _chem_comp.name 6-CHLORO-2-FLUOROPURINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H2 Cl F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-06-27 _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 172.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JDJ _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 CFP N9 N9 N 0 1 Y N N 33.188 55.096 30.868 -2.178 -0.000 1.458 N9 CFP 1 CFP C8 C8 C 0 1 Y N N 33.813 55.902 31.799 -1.364 -0.000 2.552 C8 CFP 2 CFP N7 N7 N 0 1 Y N N 35.116 55.699 31.900 -0.117 -0.000 2.180 N7 CFP 3 CFP C5 C5 C 0 1 Y N N 35.378 54.693 30.977 -0.050 -0.000 0.825 C5 CFP 4 CFP C6 C6 C 0 1 Y N N 36.572 53.984 30.558 0.990 -0.000 -0.106 C6 CFP 5 CFP CL6 CL6 CL 0 0 N N N 37.816 54.192 31.046 2.646 0.000 0.414 CL6 CFP 6 CFP N1 N1 N 0 1 Y N N 36.447 53.008 29.577 0.686 -0.000 -1.394 N1 CFP 7 CFP C2 C2 C 0 1 Y N N 35.220 52.738 29.033 -0.571 -0.001 -1.804 C2 CFP 8 CFP N3 N3 N 0 1 Y N N 34.045 53.338 29.349 -1.586 0.004 -0.963 N3 CFP 9 CFP C4 C4 C 0 1 Y N N 34.188 54.305 30.326 -1.375 -0.000 0.346 C4 CFP 10 CFP F2 F2 F 0 1 N N N 35.177 52.026 28.327 -0.824 -0.000 -3.131 F2 CFP 11 CFP HN9 HN9 H 0 1 N N N 32.216 55.085 30.634 -3.148 -0.001 1.465 HN9 CFP 12 CFP H8 H8 H 0 1 N N N 33.284 56.634 32.392 -1.704 -0.000 3.577 H8 CFP 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 CFP N9 C8 SING Y N 1 CFP N9 C4 SING Y N 2 CFP N9 HN9 SING N N 3 CFP C8 N7 DOUB Y N 4 CFP C8 H8 SING N N 5 CFP N7 C5 SING Y N 6 CFP C5 C6 SING Y N 7 CFP C5 C4 DOUB Y N 8 CFP C6 CL6 SING N N 9 CFP C6 N1 DOUB Y N 10 CFP N1 C2 SING Y N 11 CFP C2 N3 DOUB Y N 12 CFP C2 F2 SING N N 13 CFP N3 C4 SING Y 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 CFP SMILES ACDLabs 10.04 "Fc2nc1c(ncn1)c(Cl)n2" CFP SMILES_CANONICAL CACTVS 3.341 "Fc1nc(Cl)c2nc[nH]c2n1" CFP SMILES CACTVS 3.341 "Fc1nc(Cl)c2nc[nH]c2n1" CFP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(nc(n2)F)Cl" CFP SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(nc(n2)F)Cl" CFP InChI InChI 1.03 "InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)" CFP InChIKey InChI 1.03 UNRIYCIDCQDGQE-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 CFP "SYSTEMATIC NAME" ACDLabs 10.04 6-chloro-2-fluoro-9H-purine CFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-chloro-2-fluoro-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 CFP "Create component" 2001-06-27 RCSB CFP "Modify descriptor" 2011-06-04 RCSB #