data_6GU # _chem_comp.id 6GU _chem_comp.name 6-chloroguanine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 6-chloro-9H-purin-2-amine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 169.572 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6GU _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 3E9Z _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 6GU CL6 CL6 CL 0 0 N N N -12.986 2.651 -31.349 -0.807 2.534 -0.000 CL6 6GU 1 6GU N1 N1 N 0 1 Y N N -15.063 4.355 -30.504 -1.592 -0.014 0.000 N1 6GU 2 6GU C2 C2 C 0 1 Y N N -16.415 4.613 -29.899 -1.418 -1.329 0.000 C2 6GU 3 6GU N2 N2 N 0 1 N N N -16.941 5.956 -29.754 -2.532 -2.153 -0.000 N2 6GU 4 6GU N3 N3 N 0 1 Y N N -17.258 3.499 -29.433 -0.215 -1.881 0.000 N3 6GU 5 6GU C4 C4 C 0 1 Y N N -16.778 2.129 -29.556 0.873 -1.121 0.000 C4 6GU 6 6GU C5 C5 C 0 1 Y N N -15.447 1.863 -30.147 0.730 0.280 0.000 C5 6GU 7 6GU C6 C6 C 0 1 Y N N -14.578 2.993 -30.634 -0.561 0.815 0.000 C6 6GU 8 6GU N7 N7 N 0 1 Y N N -15.260 0.438 -30.134 1.980 0.807 0.000 N7 6GU 9 6GU C8 C8 C 0 1 Y N N -16.464 -0.192 -29.546 2.856 -0.154 -0.000 C8 6GU 10 6GU N9 N9 N 0 1 Y N N -17.401 0.864 -29.191 2.223 -1.363 -0.000 N9 6GU 11 6GU HN2 HN2 H 0 1 N N N -17.062 6.164 -28.783 -3.421 -1.765 -0.001 HN2 6GU 12 6GU HN2A HN2A H 0 0 N N N -16.301 6.610 -30.158 -2.423 -3.116 -0.000 HN2A 6GU 13 6GU H8 H8 H 0 1 N N N -16.620 -1.251 -29.405 3.927 -0.016 -0.001 H8 6GU 14 6GU HN9 HN9 H 0 1 N N N -18.302 0.744 -28.775 2.650 -2.234 -0.000 HN9 6GU 15 # # 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 6GU CL6 C6 SING N N 1 6GU N1 C2 DOUB Y N 2 6GU N1 C6 SING Y N 3 6GU C2 N2 SING N N 4 6GU C2 N3 SING Y N 5 6GU N3 C4 DOUB Y N 6 6GU C4 C5 SING Y N 7 6GU C4 N9 SING Y N 8 6GU C5 C6 DOUB Y N 9 6GU C5 N7 SING Y N 10 6GU N7 C8 DOUB Y N 11 6GU C8 N9 SING Y N 12 6GU N2 HN2 SING N N 13 6GU N2 HN2A SING N N 14 6GU C8 H8 SING N N 15 6GU N9 HN9 SING N N 16 # # 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 6GU SMILES ACDLabs 10.04 "Clc2nc(nc1c2ncn1)N" 6GU SMILES_CANONICAL CACTVS 3.341 "Nc1nc(Cl)c2nc[nH]c2n1" 6GU SMILES CACTVS 3.341 "Nc1nc(Cl)c2nc[nH]c2n1" 6GU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(nc(n2)N)Cl" 6GU SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(nc(n2)N)Cl" 6GU InChI InChI 1.03 "InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)" 6GU InChIKey InChI 1.03 RYYIULNRIVUMTQ-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 6GU "SYSTEMATIC NAME" ACDLabs 10.04 6-chloro-9H-purin-2-amine 6GU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-chloro-9H-purin-2-amine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6GU "Create component" 2008-08-26 RCSB 6GU "Modify aromatic_flag" 2011-06-04 RCSB 6GU "Modify descriptor" 2011-06-04 RCSB 6GU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6GU _pdbx_chem_comp_synonyms.name 6-chloro-9H-purin-2-amine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##