data_BCP # _chem_comp.id BCP _chem_comp.name 2-BROMO-6-CHLORO-PURINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H2 Br Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-17 _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 233.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BCP _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 1M66 _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 BCP CL CL CL 0 0 N N N 33.177 56.159 31.648 -2.459 0.000 -2.060 CL BCP 1 BCP C6 C6 C 0 1 Y N N 34.231 54.942 30.854 -0.977 0.000 -1.157 C6 BCP 2 BCP N1 N1 N 0 1 Y N N 35.523 54.953 31.137 -0.992 0.000 0.167 N1 BCP 3 BCP C2 C2 C 0 1 Y N N 36.380 54.089 30.585 0.129 0.000 0.865 C2 BCP 4 BCP BR BR BR 0 0 N N N 38.133 54.295 31.128 0.027 -0.000 2.754 BR BCP 5 BCP C5 C5 C 0 1 Y N N 33.830 53.896 29.883 0.248 -0.004 -1.808 C5 BCP 6 BCP C4 C4 C 0 1 Y N N 34.846 53.001 29.343 1.425 0.000 -1.034 C4 BCP 7 BCP N3 N3 N 0 1 Y N N 36.109 53.117 29.703 1.315 0.000 0.295 N3 BCP 8 BCP N7 N7 N 0 1 Y N N 32.665 53.541 29.341 0.659 0.000 -3.125 N7 BCP 9 BCP C8 C8 C 0 1 Y N N 32.938 52.487 28.507 2.011 0.000 -3.121 C8 BCP 10 BCP N9 N9 N 0 1 Y N N 34.264 52.156 28.503 2.458 0.000 -1.896 N9 BCP 11 BCP H7 H7 H 0 1 N N N 31.762 53.979 29.524 0.085 0.001 -3.907 H7 BCP 12 BCP H8 H8 H 0 1 N N N 32.175 51.963 27.906 2.632 0.001 -4.005 H8 BCP 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 BCP CL C6 SING N N 1 BCP C6 N1 DOUB Y N 2 BCP C6 C5 SING Y N 3 BCP N1 C2 SING Y N 4 BCP C2 BR SING N N 5 BCP C2 N3 DOUB Y N 6 BCP C5 C4 DOUB Y N 7 BCP C5 N7 SING Y N 8 BCP C4 N3 SING Y N 9 BCP C4 N9 SING Y N 10 BCP N7 C8 SING Y N 11 BCP N7 H7 SING N N 12 BCP C8 N9 DOUB Y N 13 BCP C8 H8 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 BCP SMILES ACDLabs 10.04 "Clc1nc(Br)nc2ncnc12" BCP SMILES_CANONICAL CACTVS 3.341 "Clc1nc(Br)nc2nc[nH]c12" BCP SMILES CACTVS 3.341 "Clc1nc(Br)nc2nc[nH]c12" BCP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)nc(nc2Cl)Br" BCP SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)nc(nc2Cl)Br" BCP InChI InChI 1.03 "InChI=1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)" BCP InChIKey InChI 1.03 VLGHYTLGJNPTEN-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 BCP "SYSTEMATIC NAME" ACDLabs 10.04 2-bromo-6-chloro-7H-purine BCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-bromo-6-chloro-7H-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 BCP "Create component" 2002-07-17 RCSB BCP "Modify descriptor" 2011-06-04 RCSB #