data_Q9P # _chem_comp.id Q9P _chem_comp.name Azolopyrimidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-24 _chem_comp.pdbx_modified_date 2017-07-14 _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 260.679 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q9P _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 5MRO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Q9P N3 N1 N 0 1 Y N N 6.012 21.169 -18.732 1.718 -1.486 -0.431 N3 Q9P 1 Q9P C4 C1 C 0 1 Y N N 5.252 20.260 -19.340 2.577 -0.464 -0.518 C4 Q9P 2 Q9P C6 C2 C 0 1 Y N N 4.172 22.715 -18.653 0.222 -0.137 0.787 C6 Q9P 3 Q9P C7 C3 C 0 1 Y N N 3.385 21.718 -19.282 1.091 0.915 0.705 C7 Q9P 4 Q9P C10 C4 C 0 1 Y N N 4.437 18.544 -20.311 4.235 0.887 -0.896 C10 Q9P 5 Q9P C13 C5 C 0 1 Y N N 3.686 25.016 -19.180 -2.173 0.360 0.512 C13 Q9P 6 Q9P C15 C6 C 0 1 Y N N 4.129 27.371 -19.633 -3.880 -0.330 -1.017 C15 Q9P 7 Q9P C17 C7 C 0 1 Y N N 3.336 25.964 -21.401 -3.426 1.999 -0.702 C17 Q9P 8 Q9P O11 O1 O 0 1 N N N 2.198 21.910 -19.564 0.785 2.106 1.267 O11 Q9P 9 Q9P N8 N2 N 0 1 Y N N 3.976 20.548 -19.601 2.274 0.742 0.047 N8 Q9P 10 Q9P N9 N3 N 0 1 Y N N 3.484 19.458 -20.212 3.361 1.587 -0.215 N9 Q9P 11 Q9P N5 N4 N 0 1 Y N N 5.532 19.042 -19.776 3.774 -0.343 -1.082 N5 Q9P 12 Q9P C2 C8 C 0 1 Y N N 5.512 22.363 -18.377 0.568 -1.354 0.197 C2 Q9P 13 Q9P CL1 CL1 CL 0 0 N N N 6.621 23.395 -17.616 -0.525 -2.700 0.290 CL1 Q9P 14 Q9P C12 C9 C 0 1 N N N 3.638 23.946 -18.239 -1.094 0.015 1.506 C12 Q9P 15 Q9P C18 C10 C 0 1 Y N N 3.290 24.883 -20.519 -2.440 1.683 0.214 C18 Q9P 16 Q9P C16 C11 C 0 1 Y N N 3.756 27.215 -20.966 -4.152 0.993 -1.311 C16 Q9P 17 Q9P C14 C12 C 0 1 Y N N 4.090 26.289 -18.756 -2.891 -0.646 -0.105 C14 Q9P 18 Q9P H2 H2 H 0 1 N N N 4.334 17.564 -20.752 5.186 1.256 -1.252 H2 Q9P 19 Q9P H3 H3 H 0 1 N N N 4.451 28.338 -19.276 -4.441 -1.117 -1.500 H3 Q9P 20 Q9P H4 H4 H 0 1 N N N 3.042 25.827 -22.431 -3.638 3.033 -0.932 H4 Q9P 21 Q9P H5 H5 H 0 1 N N N 4.192 24.265 -17.344 -1.345 -0.920 2.006 H5 Q9P 22 Q9P H6 H6 H 0 1 N N N 2.583 23.780 -17.977 -1.013 0.812 2.246 H6 Q9P 23 Q9P H7 H7 H 0 1 N N N 2.942 23.924 -20.875 -1.879 2.470 0.697 H7 Q9P 24 Q9P H8 H8 H 0 1 N N N 3.793 28.051 -21.649 -4.923 1.240 -2.026 H8 Q9P 25 Q9P H9 H9 H 0 1 N N N 4.378 26.435 -17.725 -2.678 -1.680 0.124 H9 Q9P 26 Q9P H1 H1 H 0 1 N N N 1.939 22.776 -19.273 1.466 2.782 1.151 H1 Q9P 27 # 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 Q9P C17 C16 DOUB Y N 1 Q9P C17 C18 SING Y N 2 Q9P C16 C15 SING Y N 3 Q9P C18 C13 DOUB Y N 4 Q9P C10 N9 DOUB Y N 5 Q9P C10 N5 SING Y N 6 Q9P N9 N8 SING Y N 7 Q9P N5 C4 DOUB Y N 8 Q9P C15 C14 DOUB Y N 9 Q9P N8 C4 SING Y N 10 Q9P N8 C7 SING Y N 11 Q9P O11 C7 SING N N 12 Q9P C4 N3 SING Y N 13 Q9P C7 C6 DOUB Y N 14 Q9P C13 C14 SING Y N 15 Q9P C13 C12 SING N N 16 Q9P N3 C2 DOUB Y N 17 Q9P C6 C2 SING Y N 18 Q9P C6 C12 SING N N 19 Q9P C2 CL1 SING N N 20 Q9P C10 H2 SING N N 21 Q9P C15 H3 SING N N 22 Q9P C17 H4 SING N N 23 Q9P C12 H5 SING N N 24 Q9P C12 H6 SING N N 25 Q9P C18 H7 SING N N 26 Q9P C16 H8 SING N N 27 Q9P C14 H9 SING N N 28 Q9P O11 H1 SING N N 29 # 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 Q9P InChI InChI 1.03 "InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7,18H,6H2" Q9P InChIKey InChI 1.03 AFMPXANNRQOFLA-UHFFFAOYSA-N Q9P SMILES_CANONICAL CACTVS 3.385 "Oc1n2ncnc2nc(Cl)c1Cc3ccccc3" Q9P SMILES CACTVS 3.385 "Oc1n2ncnc2nc(Cl)c1Cc3ccccc3" Q9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2c(nc3ncnn3c2O)Cl" Q9P SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2c(nc3ncnn3c2O)Cl" # 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 Q9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-6-(phenylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q9P "Create component" 2016-12-24 EBI Q9P "Initial release" 2017-07-19 RCSB #